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### CCP4 PROGRAM SUITE: Phaser 2.5.4 ###
#####################################################################################
User: rxk21-jpf02
Run time: Sun Aug 25 21:57:40 2013
Version: 2.5.4
Release Date: Sun Mar 24 22:57:49 2013 (svn )
If you use this software please cite:
$TEXT:Reference1: $$ $$
"Phaser Crystallographic Software"
A.J. McCoy, R.W. Grosse-Kunstleve, P.D. Adams, M.D. Winn, L.C. Storoni & R.J. Read
J. Appl. Cryst. (2007). 40, 658-674
$$
*************************************************************************************
*** Phaser Module: PREPROCESSOR 2.5.4 ***
*************************************************************************************
ENTER KEYWORD INPUT FROM FILE OR FROM STANDARD INPUT
$TEXT:Script: $$ Baubles Markup $$
MODE MR_AUTO
HKLIN &
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechains &
_trunc_0.005734_rad_1_mrbump/input/1BYZ-cad.mtz
LABIN F=FP SIGF=SIGFP
COMPosition PROTein MW 1412.715 NUM 3
ENSEmble autoMR PDBFile &
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechains &
_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734 &
_rad_1/unmod/MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pd &
b RMS 0.100
SEARCH ENSEmble autoMR NUM 3
XYZOUT ON
JOBS 16
PACK CUTOFF 5
SGALTERNATIVE SELECT NONE
ROOT &
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechains &
_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734 &
_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad &
_1_UNMOD
KILL TIME 360
VERBOSE ON
END
$$
CPU Time: 0 days 0 hrs 0 mins 0.00 secs ( 0.00 secs)
Finished: Sun Aug 25 21:57:40 2013
*************************************************************************************
*** Phaser Module: READ DATA FROM MTZ FILE 2.5.4 ***
*************************************************************************************
Data read from mtz file:
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/input/1BYZ-cad.mtz
Space-Group Name (Hall Symbol): P 1 ( P 1)
Space-Group Number: 1
Unit Cell: 20.85 20.91 27.06 102.40 95.33 119.62
Column Labels Selected: FP SIGFP
Resolution on Mtz file: 0.90 25.69
Resolution Selected: 0.90 25.69
Number of Reflections in Selected Resolution Range: 23681
CPU Time: 0 days 0 hrs 0 mins 0.47 secs ( 0.47 secs)
Finished: Sun Aug 25 21:57:40 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Steps:
Cell Content Analysis
Anisotropy correction
Translational NCS correction
Rotation Function
Translation Function
Packing
Refinement (if data higher resolution than search resolution)
Number of search ensembles = 3
Search Method: FAST
Input Search Order:
#1: Ensemble autoMR
#2: Ensemble autoMR
#3: Ensemble autoMR
Automatic (best predicted) search order WILL be used
One test spacegroup
P 1
CPU Time: 0 days 0 hrs 0 mins 1.29 secs ( 1.29 secs)
Finished: Sun Aug 25 21:57:40 2013
*************************************************************************************
*** Phaser Module: CELL CONTENT ANALYSIS 2.5.4 ***
*************************************************************************************
Space-Group Name (Hall Symbol): P 1 ( P 1)
Space-Group Number: 1
Unit Cell: 20.85 20.91 27.06 102.40 95.33 119.62
MW of "average" protein to which Matthews applies: 4239
Resolution for Matthews calculation: 0.90
Z MW VM % solvent rel. freq.
1 4239 2.30 46.44 1.000 <== most probable
Z is the number of multiples of the total composition
In most cases the most probable Z value should be 1
If it is not 1, you may need to consider other compositions
Histogram of relative frequencies of VM values
----------------------------------------------
Frequency of most common VM value normalized to 1
VM values plotted in increments of 1/VM (0.02)
<--- relative frequency --->
0.0 0.1 0.2 0.3 0.4 0.5 0.6 0.7 0.8 0.9 1.0
| | | | | | | | | | |
10.00 -
8.33 -
7.14 -
6.25 -
5.56 -
5.00 -
4.55 -
4.17 -
3.85 -
3.57 -
3.33 -
3.12 --
2.94 ---
2.78 ------
2.63 ----------
2.50 -----------------
2.38 --------------------------
2.27 ************************************ (COMPOSITION*1)
2.17 ---------------------------------------------
2.08 --------------------------------------------------
2.00 ------------------------------------------------
1.92 ---------------------------------------
1.85 --------------------------
1.79 --------------
1.72 ------
1.67 --
1.61 -
1.56 -
1.52 -
1.47 -
1.43 -
1.39 -
1.35 -
1.32 -
1.28 -
1.25 -
$TABLE : Cell Content Analysis:
$SCATTER
:N*Composition vs Probability:0|2x0|1:1,2:
$$
N*Composition Probability
$$ loggraph $$
1 0.710172
$$
Most probable VM for resolution = 2.06225
Most probable MW of protein in asu for resolution = 4720.11
CPU Time: 0 days 0 hrs 0 mins 1.67 secs ( 1.67 secs)
Finished: Sun Aug 25 21:57:40 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Composition Table
-----------------
Total Scattering = 13819.7
Ensemble Fraction Scattering
autoMR 11%
CPU Time: 0 days 0 hrs 0 mins 1.75 secs ( 1.75 secs)
Finished: Sun Aug 25 21:57:40 2013
*************************************************************************************
*** Phaser Module: ANISOTROPY CORRECTION 2.5.4 ***
*************************************************************************************
------------------------------
DATA FOR ANISOTROPY CORRECTION
------------------------------
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 0.90 25.69 (23681)
---------------------
ANISOTROPY CORRECTION
---------------------
Protocol cycle #1 of 3
Refinement protocol for this macrocycle:
BIN SCALES: REFINE
ANISOTROPY: REFINE
SOLVENT K: FIX
SOLVENT B: FIX
Protocol cycle #2 of 3
Refinement protocol for this macrocycle:
BIN SCALES: REFINE
ANISOTROPY: REFINE
SOLVENT K: FIX
SOLVENT B: FIX
Protocol cycle #3 of 3
Refinement protocol for this macrocycle:
BIN SCALES: REFINE
ANISOTROPY: REFINE
SOLVENT K: FIX
SOLVENT B: FIX
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.861
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.006220 0.006426 0.002925 0.006686 0.002000 0.002611
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.006220 ( 0.097797) ( 7.72171) ( 0.96521)
KK 0.006426 ( 0.097797) ( 7.72171) ( 0.96521)
LL 0.002925 ( 0.097797) ( 7.72171) ( 0.96521)
HK 0.006686 ( 0.051711) ( 4.08293) ( 0.51037)
HL 0.002000 ( 0.022924) ( 1.81004) ( 0.22626)
KL 0.002611 ( 0.029449) ( 2.32523) ( 0.29065)
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7597.697
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.660
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005894 0.006947 0.002786 0.007607 0.002391 0.003161
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005894 ( 0.092676) ( 7.31744) ( 0.91468)
KK 0.006947 ( 0.105727) ( 8.34790) ( 1.04349)
LL 0.002786 ( 0.093147) ( 7.35457) ( 0.91932)
HK 0.007607 ( 0.058840) ( 4.64581) ( 0.58073)
HL 0.002391 ( 0.027406) ( 2.16392) ( 0.27049)
KL 0.003161 ( 0.035647) ( 2.81460) ( 0.35182)
#1 7696.357 98.660 98.660
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.638
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005857 0.006891 0.002770 0.007539 0.002375 0.003124
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005857 ( 0.092087) ( 7.27092) ( 0.90886)
KK 0.006891 ( 0.104875) ( 8.28064) ( 1.03508)
LL 0.002770 ( 0.092601) ( 7.31147) ( 0.91393)
HK 0.007539 ( 0.058311) ( 4.60403) ( 0.57550)
HL 0.002375 ( 0.027225) ( 2.14959) ( 0.26870)
KL 0.003124 ( 0.035241) ( 2.78251) ( 0.34781)
#2 7697.173 99.476 0.816
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.616
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005822 0.006854 0.002753 0.007501 0.002364 0.003110
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005822 ( 0.091538) ( 7.22753) ( 0.90344)
KK 0.006854 ( 0.104325) ( 8.23719) ( 1.02965)
LL 0.002753 ( 0.092051) ( 7.26809) ( 0.90851)
HK 0.007501 ( 0.058020) ( 4.58106) ( 0.57263)
HL 0.002364 ( 0.027096) ( 2.13943) ( 0.26743)
KL 0.003110 ( 0.035075) ( 2.76940) ( 0.34618)
#3 7697.174 99.477 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7597.697 7697.174 99.477
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.616
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005822 0.006854 0.002753 0.007501 0.002364 0.003110
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005822 ( 0.091538) ( 7.22753) ( 0.90344)
KK 0.006854 ( 0.104325) ( 8.23719) ( 1.02965)
LL 0.002753 ( 0.092051) ( 7.26809) ( 0.90851)
HK 0.007501 ( 0.058020) ( 4.58106) ( 0.57263)
HL 0.002364 ( 0.027096) ( 2.13943) ( 0.26743)
KL 0.003110 ( 0.035075) ( 2.76940) ( 0.34618)
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.554 0.1361 0.8523 0.5050
-0.159 0.0962 -0.5188 0.8495
-0.396 0.9860 -0.0670 -0.1526
Anisotropic deltaB (i.e. range of principal components): 0.950
Resharpening B (to restore strong direction of diffraction): -0.396
Performing Minimization...
Optimization statistics macrocycle #2
Cycle end-this-cycle change-from-start change-from-last
start 7697.174
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.546
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005708 0.006737 0.002700 0.007379 0.002327 0.003062
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005708 ( 0.089753) ( 7.08660) ( 0.88583)
KK 0.006737 ( 0.102538) ( 8.09605) ( 1.01201)
LL 0.002700 ( 0.090267) ( 7.12719) ( 0.89090)
HK 0.007379 ( 0.057074) ( 4.50641) ( 0.56330)
HL 0.002327 ( 0.026678) ( 2.10644) ( 0.26330)
KL 0.003062 ( 0.034535) ( 2.72681) ( 0.34085)
#1 7697.174 0.000 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7697.174 7697.174 0.000
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.546
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005708 0.006737 0.002700 0.007379 0.002327 0.003062
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005708 ( 0.089753) ( 7.08660) ( 0.88583)
KK 0.006737 ( 0.102538) ( 8.09605) ( 1.01201)
LL 0.002700 ( 0.090267) ( 7.12719) ( 0.89090)
HK 0.007379 ( 0.057074) ( 4.50641) ( 0.56330)
HL 0.002327 ( 0.026678) ( 2.10644) ( 0.26330)
KL 0.003062 ( 0.034535) ( 2.72681) ( 0.34085)
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.554 0.1362 0.8523 0.5050
-0.159 0.0965 -0.5188 0.8494
-0.396 0.9860 -0.0669 -0.1529
Anisotropic deltaB (i.e. range of principal components): 0.950
Resharpening B (to restore strong direction of diffraction): -0.396
Performing Minimization...
Optimization statistics macrocycle #3
Cycle end-this-cycle change-from-start change-from-last
start 7697.174
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
#1 7697.176 0.002 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7697.174 7697.176 0.002
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.554 0.1362 0.8523 0.5051
-0.159 0.0965 -0.5188 0.8494
-0.396 0.9860 -0.0669 -0.1529
Anisotropic deltaB (i.e. range of principal components): 0.950
Resharpening B (to restore strong direction of diffraction): -0.396
Refined Anisotropy Parameters
-----------------------------
SigmaN Parameters
-----------------
Anisotropy parameters are applied to SigmaN bins as
exp(-(betaHH.HH + betaKK.KK + betaLL.LL + betaHK.HK + betaHL.HL + betaKL.KL))
exp(-2*pi*pi*(UHH.HH.a*a* + UKK.KK.b*b* + ULL.LL.c*c* + 2UHK.HK.a*b* +
2UHL.HL.a*c* + 2UKL.KL.b*c*))
exp(-(1/4)*(BHH.HH.a*a* + BKK.KK.b*b* + BLL.LL.c*c* + 2BHK.HK.a*b* + 2BHL.HL.a*c*
+ 2BKL.KL.b*c*))
Refmac5 Bij applies to amplitudes not intensities, factor of 2
exp(-2*(B11.HH.a*a* + B22.KK.b*b* + B33.LL.c*c* + 2B12.HK.a*b* + 2B13.HL.a*c* +
2B23.KL.b*c*))
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.554 0.1362 0.8523 0.5051
-0.159 0.0965 -0.5188 0.8494
-0.396 0.9860 -0.0669 -0.1529
Anisotropic deltaB (i.e. range of principal components): 0.950
Resharpening B (to restore strong direction of diffraction): -0.396
--------------
ABSOLUTE SCALE
--------------
Scale factor to put input Fs on absolute scale
Wilson Scale: 1.01869
Wilson B-factor: 3.76027
------------
OUTPUT FILES
------------
No mtz files results
CPU Time: 0 days 0 hrs 0 mins 4.40 secs ( 4.40 secs)
Finished: Sun Aug 25 21:57:42 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Expected (predicted) LLG and Resolution Limits
----------------------------------------------
Target for expected LLG (eLLG): 120.0
Resolution limit for all data: 0.90A
Ensemble autoMR: RMSD = 0.10A, fraction scattering = 0.106
Expected LLG at resolution limit: 111.0
Resolution limit used for MR: 0.90A
Expected LLG at this limit for ensemble autoMR: 111.0
Automatic (Best Predicted) Search Order
---------------------------------------
Search Order determined by best expected LLG
#1: Ensemble autoMR
#2: Ensemble autoMR
#3: Ensemble autoMR
The best model and data are insufficient to reach the eLLG target
Placement of one/first ensemble will be difficult
-------------------------------------------------------------------------------------
Warning: Best model and data are insufficient to reach expected LLG target: placement
of one/first ensemble will be difficult
-------------------------------------------------------------------------------------
CPU Time: 0 days 0 hrs 0 mins 4.42 secs ( 4.42 secs)
Finished: Sun Aug 25 21:57:42 2013
*************************************************************************************
*** Phaser Module: TRANSLATIONAL NON-CRYSTALLOGRAPHIC SYMMETRY 2.5.4 ***
*************************************************************************************
Unit Cell: 20.85 20.91 27.06 102.40 95.33 119.62
-------------------------------------
DATA FOR TRANSLATIONAL NCS CORRECTION
-------------------------------------
Intensity Moments for Data
--------------------------
2nd Moment = /^2 == /^2
Untwinned Perfect Twin
2nd Moment Centric: 3.0 2.0
2nd Moment Acentric: 2.0 1.5
Measured
2nd Moment Acentric: 2.19
Resolution for Twin Analysis (85% I/SIGI > 3): 1.02A (HiRes=0.90A)
$TABLE : Intensity distribution for Data:
$GRAPHS
:Cumulative intensity distribution (acentric only):N:1,2,3,4:
$$
Z ACent_theor ACent_twin ACent_obser
$$ loggraph $$
0 0 0 0
0.04 0.0392106 0.0030343 0.038086
0.08 0.0768837 0.0115132 0.0832529
0.12 0.11308 0.0245815 0.122895
0.16 0.147856 0.0414833 0.158835
0.2 0.181269 0.0615519 0.193917
0.24 0.213372 0.0842006 0.229696
0.28 0.244216 0.108914 0.260112
0.32 0.273851 0.13524 0.29117
0.36 0.302324 0.162786 0.320513
0.4 0.32968 0.191208 0.346798
0.44 0.355964 0.220208 0.374852
0.48 0.381217 0.24953 0.401298
0.52 0.405479 0.278952 0.425008
0.56 0.428791 0.308287 0.447484
0.6 0.451188 0.337373 0.469424
0.64 0.472708 0.366075 0.490559
0.68 0.493383 0.394281 0.511587
0.72 0.513248 0.421896 0.531166
0.76 0.532334 0.448846 0.549565
0.8 0.550671 0.475069 0.568072
0.84 0.56829 0.500518 0.584648
0.88 0.585217 0.525156 0.60074
0.92 0.601481 0.548959 0.616779
0.96 0.617107 0.571908 0.632818
1 0.632121 0.593994 0.647731
1.04 0.646545 0.615215 0.662429
1.08 0.660404 0.635573 0.67584
1.12 0.67372 0.655074 0.688606
1.16 0.686514 0.673732 0.701427
1.2 0.698806 0.691559 0.713443
1.24 0.710616 0.708574 0.723903
1.28 0.721963 0.724795 0.735222
1.32 0.732865 0.740245 0.744663
1.36 0.743339 0.754946 0.754372
1.4 0.753403 0.768922 0.763706
1.44 0.763072 0.782197 0.772181
1.48 0.772362 0.794797 0.780818
1.52 0.781288 0.806747 0.787845
1.56 0.789864 0.818072 0.796427
1.6 0.798103 0.828799 0.80383
1.64 0.80602 0.838951 0.810911
1.68 0.813626 0.848554 0.817723
1.72 0.820934 0.857633 0.824643
1.76 0.827955 0.866211 0.830222
1.8 0.834701 0.874311 0.835801
1.84 0.841183 0.881957 0.842184
1.88 0.84741 0.889169 0.847656
1.92 0.853393 0.895971 0.853396
1.96 0.859142 0.902382 0.85876
2 0.864665 0.908422 0.864553
$$
---------------------
ANISOTROPY CORRECTION
---------------------
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7697.176
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.512
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005654 0.006681 0.002674 0.007321 0.002310 0.003039
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005654 ( 0.088901) ( 7.01937) ( 0.87742)
KK 0.006681 ( 0.101686) ( 8.02881) ( 1.00360)
LL 0.002674 ( 0.089416) ( 7.05998) ( 0.88250)
HK 0.007321 ( 0.056624) ( 4.47088) ( 0.55886)
HL 0.002310 ( 0.026479) ( 2.09072) ( 0.26134)
KL 0.003039 ( 0.034279) ( 2.70657) ( 0.33832)
#1 7697.177 0.000 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7697.176 7697.177 0.000
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.512
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005654 0.006681 0.002674 0.007321 0.002310 0.003039
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005654 ( 0.088901) ( 7.01937) ( 0.87742)
KK 0.006681 ( 0.101686) ( 8.02881) ( 1.00360)
LL 0.002674 ( 0.089416) ( 7.05998) ( 0.88250)
HK 0.007321 ( 0.056624) ( 4.47088) ( 0.55886)
HL 0.002310 ( 0.026479) ( 2.09072) ( 0.26134)
KL 0.003039 ( 0.034279) ( 2.70657) ( 0.33832)
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.554 0.1362 0.8523 0.5051
-0.159 0.0966 -0.5188 0.8494
-0.396 0.9860 -0.0669 -0.1529
Anisotropic deltaB (i.e. range of principal components): 0.950
Resharpening B (to restore strong direction of diffraction): -0.396
Performing Minimization...
Optimization statistics macrocycle #2
Cycle end-this-cycle change-from-start change-from-last
start 7697.177
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.496
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005627 0.006653 0.002662 0.007292 0.002301 0.003028
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005627 ( 0.088476) ( 6.98575) ( 0.87322)
KK 0.006653 ( 0.101260) ( 7.99519) ( 0.99940)
LL 0.002662 ( 0.088990) ( 7.02636) ( 0.87830)
HK 0.007292 ( 0.056399) ( 4.45311) ( 0.55664)
HL 0.002301 ( 0.026380) ( 2.08286) ( 0.26036)
KL 0.003028 ( 0.034151) ( 2.69644) ( 0.33706)
#1 7697.177 0.000 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7697.177 7697.177 0.000
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.496
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005627 0.006653 0.002662 0.007292 0.002301 0.003028
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005627 ( 0.088476) ( 6.98575) ( 0.87322)
KK 0.006653 ( 0.101260) ( 7.99519) ( 0.99940)
LL 0.002662 ( 0.088990) ( 7.02636) ( 0.87830)
HK 0.007292 ( 0.056399) ( 4.45311) ( 0.55664)
HL 0.002301 ( 0.026380) ( 2.08286) ( 0.26036)
KL 0.003028 ( 0.034151) ( 2.69644) ( 0.33706)
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.554 0.1362 0.8523 0.5051
-0.159 0.0966 -0.5188 0.8494
-0.396 0.9860 -0.0669 -0.1530
Anisotropic deltaB (i.e. range of principal components): 0.950
Resharpening B (to restore strong direction of diffraction): -0.396
Performing Minimization...
Optimization statistics macrocycle #3
Cycle end-this-cycle change-from-start change-from-last
start 7697.177
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.488
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005615 0.006640 0.002656 0.007278 0.002297 0.003023
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005615 ( 0.088281) ( 6.97038) ( 0.87130)
KK 0.006640 ( 0.101066) ( 7.97982) ( 0.99748)
LL 0.002656 ( 0.088795) ( 7.01100) ( 0.87637)
HK 0.007278 ( 0.056296) ( 4.44498) ( 0.55562)
HL 0.002297 ( 0.026334) ( 2.07926) ( 0.25991)
KL 0.003023 ( 0.034092) ( 2.69182) ( 0.33648)
#1 7697.177 0.000 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7697.177 7697.177 0.000
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.488
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005615 0.006640 0.002656 0.007278 0.002297 0.003023
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005615 ( 0.088281) ( 6.97038) ( 0.87130)
KK 0.006640 ( 0.101066) ( 7.97982) ( 0.99748)
LL 0.002656 ( 0.088795) ( 7.01100) ( 0.87637)
HK 0.007278 ( 0.056296) ( 4.44498) ( 0.55562)
HL 0.002297 ( 0.026334) ( 2.07926) ( 0.25991)
KL 0.003023 ( 0.034092) ( 2.69182) ( 0.33648)
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.554 0.1362 0.8523 0.5051
-0.159 0.0966 -0.5188 0.8494
-0.396 0.9860 -0.0669 -0.1530
Anisotropic deltaB (i.e. range of principal components): 0.950
Resharpening B (to restore strong direction of diffraction): -0.396
Refined Anisotropy Parameters
-----------------------------
SigmaN Parameters
-----------------
Anisotropy parameters are applied to SigmaN bins as
exp(-(betaHH.HH + betaKK.KK + betaLL.LL + betaHK.HK + betaHL.HL + betaKL.KL))
exp(-2*pi*pi*(UHH.HH.a*a* + UKK.KK.b*b* + ULL.LL.c*c* + 2UHK.HK.a*b* +
2UHL.HL.a*c* + 2UKL.KL.b*c*))
exp(-(1/4)*(BHH.HH.a*a* + BKK.KK.b*b* + BLL.LL.c*c* + 2BHK.HK.a*b* + 2BHL.HL.a*c*
+ 2BKL.KL.b*c*))
Refmac5 Bij applies to amplitudes not intensities, factor of 2
exp(-2*(B11.HH.a*a* + B22.KK.b*b* + B33.LL.c*c* + 2B12.HK.a*b* + 2B13.HL.a*c* +
2B23.KL.b*c*))
Overall Isotropic B-factor: 3.488
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005615 0.006640 0.002656 0.007278 0.002297 0.003023
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005615 ( 0.088281) ( 6.97038) ( 0.87130)
KK 0.006640 ( 0.101066) ( 7.97982) ( 0.99748)
LL 0.002656 ( 0.088795) ( 7.01100) ( 0.87637)
HK 0.007278 ( 0.056296) ( 4.44498) ( 0.55562)
HL 0.002297 ( 0.026334) ( 2.07926) ( 0.25991)
KL 0.003023 ( 0.034092) ( 2.69182) ( 0.33648)
Principal components of anisotropic part of B affecting observed amplitudes:
eigenB (A^2) direction cosines (orthogonal coordinates)
0.554 0.1362 0.8523 0.5051
-0.159 0.0966 -0.5188 0.8494
-0.396 0.9860 -0.0669 -0.1530
Anisotropic deltaB (i.e. range of principal components): 0.950
Resharpening B (to restore strong direction of diffraction): -0.396
Intensity Moments after Anisotropy Correction
---------------------------------------------
2nd Moment = /^2 == /^2
Untwinned Perfect Twin
2nd Moment Centric: 3.0 2.0
2nd Moment Acentric: 2.0 1.5
Measured
2nd Moment Acentric: 2.18
Resolution for Twin Analysis (85% I/SIGI > 3): 1.02A (HiRes=0.90A)
$TABLE : Intensity distribution after Anisotropy Correction:
$GRAPHS
:Cumulative intensity distribution (acentric only):N:1,2,3,4:
$$
Z ACent_theor ACent_twin ACent_obser
$$ loggraph $$
0 0 0 0
0.04 0.0392106 0.0030343 0.036743
0.08 0.0768837 0.0115132 0.0825511
0.12 0.11308 0.0245815 0.122834
0.16 0.147856 0.0414833 0.157164
0.2 0.181269 0.0615519 0.191761
0.24 0.213372 0.0842006 0.22845
0.28 0.244216 0.108914 0.258167
0.32 0.273851 0.13524 0.290082
0.36 0.302324 0.162786 0.318135
0.4 0.32968 0.191208 0.345492
0.44 0.355964 0.220208 0.373491
0.48 0.381217 0.24953 0.397254
0.52 0.405479 0.278952 0.422571
0.56 0.428791 0.308287 0.445422
0.6 0.451188 0.337373 0.466663
0.64 0.472708 0.366075 0.489406
0.68 0.493383 0.394281 0.50995
0.72 0.513248 0.421896 0.528027
0.76 0.532334 0.448846 0.5468
0.8 0.550671 0.475069 0.564823
0.84 0.56829 0.500518 0.581237
0.88 0.585217 0.525156 0.597436
0.92 0.601481 0.548959 0.613957
0.96 0.617107 0.571908 0.630746
1 0.632121 0.593994 0.645068
1.04 0.646545 0.615215 0.659443
1.08 0.660404 0.635573 0.67355
1.12 0.67372 0.655074 0.687926
1.16 0.686514 0.673732 0.700746
1.2 0.698806 0.691559 0.711956
1.24 0.710616 0.708574 0.72365
1.28 0.721963 0.724795 0.734109
1.32 0.732865 0.740245 0.743657
1.36 0.743339 0.754946 0.753205
1.4 0.753403 0.768922 0.763128
1.44 0.763072 0.782197 0.772622
1.48 0.772362 0.794797 0.781366
1.52 0.781288 0.806747 0.789251
1.56 0.789864 0.818072 0.796492
1.6 0.798103 0.828799 0.80368
1.64 0.80602 0.838951 0.811136
1.68 0.813626 0.848554 0.817465
1.72 0.820934 0.857633 0.824009
1.76 0.827955 0.866211 0.831036
1.8 0.834701 0.874311 0.836882
1.84 0.841183 0.881957 0.841925
1.88 0.84741 0.889169 0.848254
1.92 0.853393 0.895971 0.854315
1.96 0.859142 0.902382 0.859626
2 0.864665 0.908422 0.864775
$$
------------------------
TRANSLATIONAL NCS VECTOR
------------------------
Space Group : P 1
Patterson Symmetry: P -1
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Patterson (Number): 5.00 9.99 (145)
Patterson Statistics
--------------------
Number of peaks = 44
Maximum = 1.70766e+06
Mean = 2.30216e-12
Sigma = 188981
There was 1 non-origin distinct peak (i.e. more than 15 angstroms from the origin)
30.3% origin: FRAC 0.500 0.000 0.500 (ORTH 9.2 -4.1 12.8)
---------------------------
TRANSLATIONAL NCS ROTATIONS
---------------------------
Special Position Perturbation
-----------------------------
NCS translation on special position with M = 2
NCS translation vector = 0.5 0 0.5
Starting point for refinement will be shifted from special position.
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Data (Number): 0.90 25.69 (23681)
NCS translation has been perturbed in X
NCS translation has been perturbed in Y
NCS translation has been perturbed in Z
NCS translation perturbed by (orthogonal angstroms): 0.062 0.086 0.143
NCS translation has been set to 0.492771 -0.00720693 0.494431
Molecular Radius for G-function = 8.34414 Angstroms
Use default sampling
Sampling = 1.55171
Use default range
Range = 1.70688
Num Angles = 5
Protocol cycle #1 of 3
Refinement protocol for this macrocycle:
ROTATION: REFINE
TRANSLATION: REFINE
VARIANCES: REFINE
Protocol cycle #2 of 3
Refinement protocol for this macrocycle:
ROTATION: REFINE
TRANSLATION: REFINE
VARIANCES: REFINE
Protocol cycle #3 of 3
Refinement protocol for this macrocycle:
ROTATION: REFINE
TRANSLATION: REFINE
VARIANCES: REFINE
There are 5 tncs pertubation angles to refine
Spreading calculation onto 16 threads.
Refining translational NCS parameters
0% 100%
|==| DONE
TNCS ROTATIONAL REFINEMENT #1 OF 5
----------------------------------
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 31 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-182700.111 -169486.655 13213.456
Ncs Translation Vector = 0.4474 -0.0823 0.4116
Rotational Deviation of NCS related structure = 0.0000 0.0000 0.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0704
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169486.655 -169486.643 0.012
Ncs Translation Vector = 0.4474 -0.0823 0.4116
Rotational Deviation of NCS related structure = 0.0000 0.0000 0.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0704
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169486.643 -169486.626 0.017
Ncs Translation Vector = 0.4474 -0.0823 0.4116
Rotational Deviation of NCS related structure = 0.0000 0.0000 0.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0704
TNCS ROTATIONAL REFINEMENT #1 OF 5
----------------------------------
Initial Parameters
------------------
Ncs Translation Vector = 0.4928 -0.0072 0.4944
Rotational Deviation of NCS related structure = 0.0000 0.0000 0.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9984 - 0.2835
Max. Min. Mean
ncs-epsn factor : 1.9984 0.0016 1.0007
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 0 ( 23654) 1 1.9984 54.146 3.019
1 -2 1 ( 23666) 1 1.9984 26.783 0.916
-1 0 1 ( 23676) 1 1.9984 17.212 0.671
-3 2 1 ( 23614) 1 1.9983 28.791 1.434
-1 -1 3 ( 23639) 1 1.9983 84.053 8.529
1 -3 3 ( 23590) 1 1.9983 80.802 3.817
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.0016 4.474 0.307
2 -3 1 ( 23621) 1 0.0016 14.605 0.718
0 -1 1 ( 23677) 1 0.0016 11.818 0.408
-2 1 1 ( 23662) 1 0.0016 28.377 0.924
-2 0 3 ( 23629) 1 0.0017 92.446 5.848
0 -2 3 ( 23633) 1 0.0017 80.559 5.964
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start -182700.111
Max. Min. Mean
ncs-epsn factor : 1.9968 0.0029 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9968 272.451 21.485
-3 0 1 ( 23589) 1 1.9896 40.125 0.939
2 -3 2 ( 23605) 1 1.9894 51.519 1.469
0 1 3 ( 23626) 1 1.9877 45.962 1.304
3 -2 1 ( 23608) 1 1.9856 67.111 8.308
2 -1 0 ( 23667) 1 1.9853 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0029 11.818 0.408
0 0 4 ( 23604) 1 0.0104 58.296 1.598
3 -1 0 ( 23619) 1 0.0123 81.143 8.209
2 -2 1 ( 23650) 1 0.0125 27.527 0.744
0 2 2 ( 23601) 1 0.0144 179.118 6.583
-2 0 1 ( 23656) 1 0.0170 31.648 1.205
#1 -171752.250 10947.861 10947.861
Max. Min. Mean
ncs-epsn factor : 1.9968 0.0029 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9968 272.451 21.485
-3 0 1 ( 23589) 1 1.9896 40.125 0.939
2 -3 2 ( 23605) 1 1.9894 51.519 1.469
0 1 3 ( 23626) 1 1.9878 45.962 1.304
3 -2 1 ( 23608) 1 1.9856 67.111 8.308
2 -1 0 ( 23667) 1 1.9853 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0029 11.818 0.408
0 0 4 ( 23604) 1 0.0103 58.296 1.598
3 -1 0 ( 23619) 1 0.0123 81.143 8.209
2 -2 1 ( 23650) 1 0.0125 27.527 0.744
0 2 2 ( 23601) 1 0.0143 179.118 6.583
-2 0 1 ( 23656) 1 0.0170 31.648 1.205
#2 -171751.987 10948.124 0.263
Max. Min. Mean
ncs-epsn factor : 1.9925 0.0069 1.0003
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -3 2 ( 23605) 1 1.9925 51.519 1.469
0 -2 2 ( 23644) 1 1.9917 272.451 21.485
2 -1 0 ( 23667) 1 1.9877 23.750 0.740
-3 0 1 ( 23589) 1 1.9808 40.125 0.939
-2 -1 2 ( 23615) 1 1.9792 16.473 0.556
0 1 3 ( 23626) 1 1.9710 45.962 1.304
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0069 11.818 0.408
2 -2 1 ( 23650) 1 0.0094 27.527 0.744
-2 0 1 ( 23656) 1 0.0161 31.648 1.205
0 0 4 ( 23604) 1 0.0229 58.296 1.598
3 -1 0 ( 23619) 1 0.0246 81.143 8.209
-1 -2 2 ( 23618) 1 0.0345 7.721 0.407
#3 -170885.833 11814.278 866.154
Max. Min. Mean
ncs-epsn factor : 1.9925 0.0069 1.0003
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -3 2 ( 23605) 1 1.9925 51.519 1.469
0 -2 2 ( 23644) 1 1.9917 272.451 21.485
2 -1 0 ( 23667) 1 1.9877 23.750 0.740
-3 0 1 ( 23589) 1 1.9808 40.125 0.939
-2 -1 2 ( 23615) 1 1.9792 16.473 0.556
0 1 3 ( 23626) 1 1.9710 45.962 1.304
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0069 11.818 0.408
2 -2 1 ( 23650) 1 0.0094 27.527 0.744
-2 0 1 ( 23656) 1 0.0161 31.648 1.205
0 0 4 ( 23604) 1 0.0229 58.296 1.598
3 -1 0 ( 23619) 1 0.0246 81.143 8.209
-1 -2 2 ( 23618) 1 0.0345 7.721 0.407
#4 -170885.833 11814.278 0.000
Max. Min. Mean
ncs-epsn factor : 1.9840 0.0149 1.0004
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -3 2 ( 23605) 1 1.9840 51.519 1.469
2 -1 0 ( 23667) 1 1.9836 23.750 0.740
0 -2 2 ( 23644) 1 1.9800 272.451 21.485
-2 -1 2 ( 23615) 1 1.9732 16.473 0.556
-3 0 1 ( 23589) 1 1.9652 40.125 0.939
-1 -1 1 ( 23668) 1 1.9532 66.635 2.517
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 1 ( 23650) 1 0.0149 27.527 0.744
0 -1 1 ( 23677) 1 0.0162 11.818 0.408
-2 0 1 ( 23656) 1 0.0203 31.648 1.205
-1 -2 2 ( 23618) 1 0.0355 7.721 0.407
3 -1 0 ( 23619) 1 0.0460 81.143 8.209
1 -3 2 ( 23612) 1 0.0477 27.645 0.738
#5 -170226.992 12473.119 658.841
Max. Min. Mean
ncs-epsn factor : 1.9840 0.0149 1.0004
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -3 2 ( 23605) 1 1.9840 51.519 1.469
2 -1 0 ( 23667) 1 1.9836 23.750 0.740
0 -2 2 ( 23644) 1 1.9800 272.451 21.485
-2 -1 2 ( 23615) 1 1.9732 16.473 0.556
-3 0 1 ( 23589) 1 1.9652 40.125 0.939
-1 -1 1 ( 23668) 1 1.9532 66.635 2.517
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 1 ( 23650) 1 0.0149 27.527 0.744
0 -1 1 ( 23677) 1 0.0162 11.818 0.408
-2 0 1 ( 23656) 1 0.0203 31.648 1.205
-1 -2 2 ( 23618) 1 0.0355 7.721 0.407
3 -1 0 ( 23619) 1 0.0460 81.143 8.209
1 -3 2 ( 23612) 1 0.0477 27.645 0.738
#6 -170226.992 12473.119 0.000
Max. Min. Mean
ncs-epsn factor : 1.9742 0.0265 1.0002
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 0 ( 23667) 1 1.9742 23.750 0.740
-2 -1 2 ( 23615) 1 1.9675 16.473 0.556
0 -2 2 ( 23644) 1 1.9638 272.451 21.485
2 -3 2 ( 23605) 1 1.9593 51.519 1.469
1 -2 1 ( 23666) 1 1.9510 26.783 0.916
-1 -1 1 ( 23668) 1 1.9446 66.635 2.517
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 0 1 ( 23656) 1 0.0265 31.648 1.205
0 -1 1 ( 23677) 1 0.0281 11.818 0.408
2 -2 1 ( 23650) 1 0.0306 27.527 0.744
1 -3 2 ( 23612) 1 0.0358 27.645 0.738
-1 -2 2 ( 23618) 1 0.0402 7.721 0.407
3 -2 0 ( 23622) 1 0.0598 5.849 0.262
#7 -169914.656 12785.454 312.336
Max. Min. Mean
ncs-epsn factor : 1.9742 0.0265 1.0002
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 0 ( 23667) 1 1.9742 23.750 0.740
-2 -1 2 ( 23615) 1 1.9675 16.473 0.556
0 -2 2 ( 23644) 1 1.9638 272.451 21.485
2 -3 2 ( 23605) 1 1.9593 51.519 1.469
1 -2 1 ( 23666) 1 1.9510 26.783 0.916
-1 -1 1 ( 23668) 1 1.9446 66.635 2.517
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 0 1 ( 23656) 1 0.0265 31.648 1.205
0 -1 1 ( 23677) 1 0.0281 11.818 0.408
2 -2 1 ( 23650) 1 0.0306 27.527 0.744
1 -3 2 ( 23612) 1 0.0358 27.645 0.738
-1 -2 2 ( 23618) 1 0.0402 7.721 0.407
3 -2 0 ( 23622) 1 0.0598 5.849 0.262
#8 -169914.656 12785.454 0.000
Max. Min. Mean
ncs-epsn factor : 1.9607 0.0394 1.0002
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 0 ( 23667) 1 1.9607 23.750 0.740
-2 -1 2 ( 23615) 1 1.9588 16.473 0.556
0 -2 2 ( 23644) 1 1.9573 272.451 21.485
2 -3 2 ( 23605) 1 1.9555 51.519 1.469
1 -2 1 ( 23666) 1 1.9295 26.783 0.916
-1 -1 1 ( 23668) 1 1.9245 66.635 2.517
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 0 1 ( 23656) 1 0.0394 31.648 1.205
0 -1 1 ( 23677) 1 0.0400 11.818 0.408
2 -2 1 ( 23650) 1 0.0410 27.527 0.744
1 -3 2 ( 23612) 1 0.0609 27.645 0.738
-1 -2 2 ( 23618) 1 0.0651 7.721 0.407
3 -2 0 ( 23622) 1 0.0764 5.849 0.262
#9 -169724.351 12975.759 190.305
Max. Min. Mean
ncs-epsn factor : 1.9607 0.0394 1.0002
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 0 ( 23667) 1 1.9607 23.750 0.740
-2 -1 2 ( 23615) 1 1.9588 16.473 0.556
0 -2 2 ( 23644) 1 1.9573 272.451 21.485
2 -3 2 ( 23605) 1 1.9555 51.519 1.469
1 -2 1 ( 23666) 1 1.9295 26.783 0.916
-1 -1 1 ( 23668) 1 1.9245 66.635 2.517
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 0 1 ( 23656) 1 0.0394 31.648 1.205
0 -1 1 ( 23677) 1 0.0400 11.818 0.408
2 -2 1 ( 23650) 1 0.0410 27.527 0.744
1 -3 2 ( 23612) 1 0.0609 27.645 0.738
-1 -2 2 ( 23618) 1 0.0651 7.721 0.407
3 -2 0 ( 23622) 1 0.0764 5.849 0.262
#10 -169724.351 12975.759 0.000
Max. Min. Mean
ncs-epsn factor : 1.9609 0.0391 1.0001
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 0 ( 23667) 1 1.9609 23.750 0.740
-2 -1 2 ( 23615) 1 1.9607 16.473 0.556
0 -2 2 ( 23644) 1 1.9605 272.451 21.485
2 -3 2 ( 23605) 1 1.9602 51.519 1.469
1 -2 1 ( 23666) 1 1.9207 26.783 0.916
-1 -1 1 ( 23668) 1 1.9183 66.635 2.517
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 0 1 ( 23656) 1 0.0391 31.648 1.205
0 -1 1 ( 23677) 1 0.0392 11.818 0.408
2 -2 1 ( 23650) 1 0.0394 27.527 0.744
1 -3 2 ( 23612) 1 0.0754 27.645 0.738
-1 -2 2 ( 23618) 1 0.0778 7.721 0.407
3 -2 0 ( 23622) 1 0.0807 5.849 0.262
#11 -169620.836 13079.274 103.515
Max. Min. Mean
ncs-epsn factor : 1.9609 0.0415 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 0 ( 23667) 1 1.9609 23.750 0.740
-1 -2 3 ( 23597) 1 1.9589 81.629 2.798
1 -3 3 ( 23590) 1 1.9586 80.802 3.817
2 -3 2 ( 23605) 1 1.9506 51.519 1.469
0 -2 2 ( 23644) 1 1.9498 272.451 21.485
-2 -1 2 ( 23615) 1 1.9489 16.473 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 1 ( 23650) 1 0.0415 27.527 0.744
0 -1 1 ( 23677) 1 0.0419 11.818 0.408
-2 0 1 ( 23656) 1 0.0423 31.648 1.205
-1 -1 2 ( 23661) 1 0.0485 34.110 1.126
1 -2 2 ( 23655) 1 0.0493 48.601 1.933
3 -2 0 ( 23622) 1 0.0783 5.849 0.262
#12 -169508.556 13191.554 112.280
Max. Min. Mean
ncs-epsn factor : 1.9609 0.0415 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 0 ( 23667) 1 1.9609 23.750 0.740
-1 -2 3 ( 23597) 1 1.9590 81.629 2.798
1 -3 3 ( 23590) 1 1.9586 80.802 3.817
2 -3 2 ( 23605) 1 1.9506 51.519 1.469
0 -2 2 ( 23644) 1 1.9497 272.451 21.485
-2 -1 2 ( 23615) 1 1.9488 16.473 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 1 ( 23650) 1 0.0415 27.527 0.744
0 -1 1 ( 23677) 1 0.0419 11.818 0.408
-2 0 1 ( 23656) 1 0.0423 31.648 1.205
-1 -1 2 ( 23661) 1 0.0485 34.110 1.126
1 -2 2 ( 23655) 1 0.0493 48.601 1.933
3 -2 0 ( 23622) 1 0.0783 5.849 0.262
#13 -169508.544 13191.567 0.013
Max. Min. Mean
ncs-epsn factor : 1.9599 0.0400 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9599 16.473 0.556
0 -2 2 ( 23644) 1 1.9571 272.451 21.485
-3 1 1 ( 23620) 1 1.9566 66.301 1.846
2 -1 0 ( 23667) 1 1.9523 23.750 0.740
1 -2 1 ( 23666) 1 1.9515 26.783 0.916
2 -3 2 ( 23605) 1 1.9372 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0400 11.818 0.408
3 -2 0 ( 23622) 1 0.0403 5.849 0.262
-2 0 1 ( 23656) 1 0.0429 31.648 1.205
1 -3 2 ( 23612) 1 0.0435 27.645 0.738
2 -2 1 ( 23650) 1 0.0543 27.527 0.744
1 -1 0 ( 23680) 1 0.0553 4.474 0.307
#14 -169492.791 13207.320 15.753
Max. Min. Mean
ncs-epsn factor : 1.9599 0.0400 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9599 16.473 0.556
0 -2 2 ( 23644) 1 1.9571 272.451 21.485
-3 1 1 ( 23620) 1 1.9566 66.301 1.846
2 -1 0 ( 23667) 1 1.9523 23.750 0.740
1 -2 1 ( 23666) 1 1.9515 26.783 0.916
2 -3 2 ( 23605) 1 1.9372 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0400 11.818 0.408
3 -2 0 ( 23622) 1 0.0403 5.849 0.262
-2 0 1 ( 23656) 1 0.0429 31.648 1.205
1 -3 2 ( 23612) 1 0.0435 27.645 0.738
2 -2 1 ( 23650) 1 0.0543 27.527 0.744
1 -1 0 ( 23680) 1 0.0553 4.474 0.307
#15 -169492.791 13207.320 0.000
Max. Min. Mean
ncs-epsn factor : 1.9603 0.0398 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9603 16.473 0.556
0 -2 2 ( 23644) 1 1.9579 272.451 21.485
2 -1 0 ( 23667) 1 1.9547 23.750 0.740
-3 1 1 ( 23620) 1 1.9539 66.301 1.846
1 -2 1 ( 23666) 1 1.9493 26.783 0.916
2 -3 2 ( 23605) 1 1.9431 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0398 11.818 0.408
-2 0 1 ( 23656) 1 0.0417 31.648 1.205
3 -2 0 ( 23622) 1 0.0423 5.849 0.262
1 -3 2 ( 23612) 1 0.0455 27.645 0.738
2 -2 1 ( 23650) 1 0.0503 27.527 0.744
1 -1 0 ( 23680) 1 0.0573 4.474 0.307
#16 -169492.078 13208.033 0.713
Max. Min. Mean
ncs-epsn factor : 1.9607 0.0396 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9607 16.473 0.556
0 -2 2 ( 23644) 1 1.9589 272.451 21.485
2 -1 0 ( 23667) 1 1.9575 23.750 0.740
2 -3 2 ( 23605) 1 1.9503 51.519 1.469
-3 1 1 ( 23620) 1 1.9488 66.301 1.846
1 -2 1 ( 23666) 1 1.9457 26.783 0.916
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0396 11.818 0.408
-2 0 1 ( 23656) 1 0.0404 31.648 1.205
2 -2 1 ( 23650) 1 0.0456 27.527 0.744
3 -2 0 ( 23622) 1 0.0468 5.849 0.262
1 -3 2 ( 23612) 1 0.0493 27.645 0.738
1 -1 0 ( 23680) 1 0.0603 4.474 0.307
#17 -169492.047 13208.064 0.031
Max. Min. Mean
ncs-epsn factor : 1.9606 0.0399 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9606 16.473 0.556
0 -2 2 ( 23644) 1 1.9577 272.451 21.485
2 -1 0 ( 23667) 1 1.9554 23.750 0.740
-3 1 1 ( 23620) 1 1.9527 66.301 1.846
1 -2 1 ( 23666) 1 1.9491 26.783 0.916
2 -3 2 ( 23605) 1 1.9439 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0399 11.818 0.408
-2 0 1 ( 23656) 1 0.0412 31.648 1.205
3 -2 0 ( 23622) 1 0.0430 5.849 0.262
1 -3 2 ( 23612) 1 0.0456 27.645 0.738
2 -2 1 ( 23650) 1 0.0496 27.527 0.744
1 -1 0 ( 23680) 1 0.0578 4.474 0.307
#18 -169491.117 13208.994 0.930
Max. Min. Mean
ncs-epsn factor : 1.9606 0.0399 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9606 16.473 0.556
0 -2 2 ( 23644) 1 1.9577 272.451 21.485
2 -1 0 ( 23667) 1 1.9554 23.750 0.740
-3 1 1 ( 23620) 1 1.9527 66.301 1.846
1 -2 1 ( 23666) 1 1.9491 26.783 0.916
2 -3 2 ( 23605) 1 1.9439 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0399 11.818 0.408
-2 0 1 ( 23656) 1 0.0412 31.648 1.205
3 -2 0 ( 23622) 1 0.0430 5.849 0.262
1 -3 2 ( 23612) 1 0.0456 27.645 0.738
2 -2 1 ( 23650) 1 0.0496 27.527 0.744
1 -1 0 ( 23680) 1 0.0578 4.474 0.307
#19 -169491.117 13208.994 0.000
Max. Min. Mean
ncs-epsn factor : 1.9604 0.0397 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9604 16.473 0.556
0 -2 2 ( 23644) 1 1.9586 272.451 21.485
2 -1 0 ( 23667) 1 1.9560 23.750 0.740
-3 1 1 ( 23620) 1 1.9519 66.301 1.846
1 -2 1 ( 23666) 1 1.9471 26.783 0.916
2 -3 2 ( 23605) 1 1.9470 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0397 11.818 0.408
-2 0 1 ( 23656) 1 0.0413 31.648 1.205
3 -2 0 ( 23622) 1 0.0441 5.849 0.262
1 -3 2 ( 23612) 1 0.0478 27.645 0.738
2 -2 1 ( 23650) 1 0.0480 27.527 0.744
1 -1 0 ( 23680) 1 0.0590 4.474 0.307
#20 -169490.325 13209.785 0.792
Max. Min. Mean
ncs-epsn factor : 1.9602 0.0393 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9602 272.451 21.485
-2 -1 2 ( 23615) 1 1.9597 16.473 0.556
2 -1 0 ( 23667) 1 1.9571 23.750 0.740
2 -3 2 ( 23605) 1 1.9529 51.519 1.469
-3 1 1 ( 23620) 1 1.9502 66.301 1.846
1 -2 1 ( 23666) 1 1.9418 26.783 0.916
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0393 11.818 0.408
-2 0 1 ( 23656) 1 0.0414 31.648 1.205
2 -2 1 ( 23650) 1 0.0448 27.527 0.744
3 -2 0 ( 23622) 1 0.0472 5.849 0.262
1 -3 2 ( 23612) 1 0.0546 27.645 0.738
1 -1 0 ( 23680) 1 0.0621 4.474 0.307
#21 -169489.627 13210.484 0.698
Max. Min. Mean
ncs-epsn factor : 1.9602 0.0393 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9602 272.451 21.485
-2 -1 2 ( 23615) 1 1.9597 16.473 0.556
2 -1 0 ( 23667) 1 1.9571 23.750 0.740
2 -3 2 ( 23605) 1 1.9530 51.519 1.469
-3 1 1 ( 23620) 1 1.9502 66.301 1.846
1 -2 1 ( 23666) 1 1.9418 26.783 0.916
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0393 11.818 0.408
-2 0 1 ( 23656) 1 0.0414 31.648 1.205
2 -2 1 ( 23650) 1 0.0448 27.527 0.744
3 -2 0 ( 23622) 1 0.0472 5.849 0.262
1 -3 2 ( 23612) 1 0.0547 27.645 0.738
1 -1 0 ( 23680) 1 0.0622 4.474 0.307
#22 -169489.627 13210.484 0.000
Max. Min. Mean
ncs-epsn factor : 1.9598 0.0396 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9598 16.473 0.556
0 -2 2 ( 23644) 1 1.9589 272.451 21.485
2 -1 0 ( 23667) 1 1.9548 23.750 0.740
-3 1 1 ( 23620) 1 1.9538 66.301 1.846
1 -2 1 ( 23666) 1 1.9471 26.783 0.916
2 -3 2 ( 23605) 1 1.9457 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0396 11.818 0.408
-2 0 1 ( 23656) 1 0.0422 31.648 1.205
3 -2 0 ( 23622) 1 0.0429 5.849 0.262
1 -3 2 ( 23612) 1 0.0481 27.645 0.738
2 -2 1 ( 23650) 1 0.0493 27.527 0.744
1 -1 0 ( 23680) 1 0.0586 4.474 0.307
#23 -169488.563 13211.548 1.064
Max. Min. Mean
ncs-epsn factor : 1.9597 0.0396 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9597 16.473 0.556
0 -2 2 ( 23644) 1 1.9591 272.451 21.485
2 -1 0 ( 23667) 1 1.9549 23.750 0.740
-3 1 1 ( 23620) 1 1.9536 66.301 1.846
1 -2 1 ( 23666) 1 1.9466 26.783 0.916
2 -3 2 ( 23605) 1 1.9466 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0396 11.818 0.408
-2 0 1 ( 23656) 1 0.0422 31.648 1.205
3 -2 0 ( 23622) 1 0.0432 5.849 0.262
1 -3 2 ( 23612) 1 0.0488 27.645 0.738
2 -2 1 ( 23650) 1 0.0488 27.527 0.744
1 -1 0 ( 23680) 1 0.0590 4.474 0.307
#24 -169488.383 13211.727 0.180
Max. Min. Mean
ncs-epsn factor : 1.9597 0.0396 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9597 16.473 0.556
0 -2 2 ( 23644) 1 1.9591 272.451 21.485
2 -1 0 ( 23667) 1 1.9549 23.750 0.740
-3 1 1 ( 23620) 1 1.9536 66.301 1.846
1 -2 1 ( 23666) 1 1.9466 26.783 0.916
2 -3 2 ( 23605) 1 1.9466 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0396 11.818 0.408
-2 0 1 ( 23656) 1 0.0422 31.648 1.205
3 -2 0 ( 23622) 1 0.0432 5.849 0.262
1 -3 2 ( 23612) 1 0.0488 27.645 0.738
2 -2 1 ( 23650) 1 0.0488 27.527 0.744
1 -1 0 ( 23680) 1 0.0590 4.474 0.307
#25 -169488.383 13211.727 0.000
Max. Min. Mean
ncs-epsn factor : 1.9597 0.0396 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9597 16.473 0.556
0 -2 2 ( 23644) 1 1.9587 272.451 21.485
-3 1 1 ( 23620) 1 1.9545 66.301 1.846
2 -1 0 ( 23667) 1 1.9542 23.750 0.740
1 -2 1 ( 23666) 1 1.9477 26.783 0.916
2 -3 2 ( 23605) 1 1.9445 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0396 11.818 0.408
3 -2 0 ( 23622) 1 0.0423 5.849 0.262
-2 0 1 ( 23656) 1 0.0425 31.648 1.205
1 -3 2 ( 23612) 1 0.0475 27.645 0.738
2 -2 1 ( 23650) 1 0.0501 27.527 0.744
1 -1 0 ( 23680) 1 0.0582 4.474 0.307
#26 -169487.629 13212.481 0.754
Max. Min. Mean
ncs-epsn factor : 1.9591 0.0395 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9591 16.473 0.556
-3 1 1 ( 23620) 1 1.9583 66.301 1.846
0 -2 2 ( 23644) 1 1.9571 272.451 21.485
1 -2 1 ( 23666) 1 1.9521 26.783 0.916
2 -1 0 ( 23667) 1 1.9500 23.750 0.740
-1 0 1 ( 23676) 1 1.9367 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -2 0 ( 23622) 1 0.0395 5.849 0.262
0 -1 1 ( 23677) 1 0.0401 11.818 0.408
1 -3 2 ( 23612) 1 0.0431 27.645 0.738
-2 0 1 ( 23656) 1 0.0445 31.648 1.205
1 -1 0 ( 23680) 1 0.0547 4.474 0.307
2 -2 1 ( 23650) 1 0.0574 27.527 0.744
#27 -169487.154 13212.956 0.475
Max. Min. Mean
ncs-epsn factor : 1.9590 0.0394 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9590 16.473 0.556
-3 1 1 ( 23620) 1 1.9585 66.301 1.846
0 -2 2 ( 23644) 1 1.9569 272.451 21.485
1 -2 1 ( 23666) 1 1.9525 26.783 0.916
2 -1 0 ( 23667) 1 1.9495 23.750 0.740
-1 0 1 ( 23676) 1 1.9369 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -2 0 ( 23622) 1 0.0394 5.849 0.262
0 -1 1 ( 23677) 1 0.0401 11.818 0.408
1 -3 2 ( 23612) 1 0.0427 27.645 0.738
-2 0 1 ( 23656) 1 0.0447 31.648 1.205
1 -1 0 ( 23680) 1 0.0543 4.474 0.307
2 -2 1 ( 23650) 1 0.0582 27.527 0.744
#28 -169487.142 13212.969 0.013
Max. Min. Mean
ncs-epsn factor : 1.9588 0.0398 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9588 16.473 0.556
-3 1 1 ( 23620) 1 1.9579 66.301 1.846
0 -2 2 ( 23644) 1 1.9579 272.451 21.485
1 -2 1 ( 23666) 1 1.9508 26.783 0.916
2 -1 0 ( 23667) 1 1.9507 23.750 0.740
-1 0 1 ( 23676) 1 1.9368 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -2 0 ( 23622) 1 0.0398 5.849 0.262
0 -1 1 ( 23677) 1 0.0398 11.818 0.408
1 -3 2 ( 23612) 1 0.0445 27.645 0.738
-2 0 1 ( 23656) 1 0.0445 31.648 1.205
1 -1 0 ( 23680) 1 0.0555 4.474 0.307
2 -2 1 ( 23650) 1 0.0556 27.527 0.744
#29 -169486.668 13213.443 0.474
Max. Min. Mean
ncs-epsn factor : 1.9587 0.0398 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9587 16.473 0.556
0 -2 2 ( 23644) 1 1.9580 272.451 21.485
-3 1 1 ( 23620) 1 1.9578 66.301 1.846
2 -1 0 ( 23667) 1 1.9509 23.750 0.740
1 -2 1 ( 23666) 1 1.9505 26.783 0.916
2 -3 2 ( 23605) 1 1.9374 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0398 11.818 0.408
3 -2 0 ( 23622) 1 0.0399 5.849 0.262
-2 0 1 ( 23656) 1 0.0445 31.648 1.205
1 -3 2 ( 23612) 1 0.0448 27.645 0.738
2 -2 1 ( 23650) 1 0.0551 27.527 0.744
1 -1 0 ( 23680) 1 0.0557 4.474 0.307
#30 -169486.663 13213.447 0.005
Max. Min. Mean
ncs-epsn factor : 1.9587 0.0398 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9587 16.473 0.556
0 -2 2 ( 23644) 1 1.9580 272.451 21.485
-3 1 1 ( 23620) 1 1.9578 66.301 1.846
2 -1 0 ( 23667) 1 1.9509 23.750 0.740
1 -2 1 ( 23666) 1 1.9505 26.783 0.916
2 -3 2 ( 23605) 1 1.9374 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0398 11.818 0.408
3 -2 0 ( 23622) 1 0.0399 5.849 0.262
-2 0 1 ( 23656) 1 0.0445 31.648 1.205
1 -3 2 ( 23612) 1 0.0448 27.645 0.738
2 -2 1 ( 23650) 1 0.0552 27.527 0.744
1 -1 0 ( 23680) 1 0.0557 4.474 0.307
#31 -169486.655 13213.456 0.009
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 31 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-182700.111 -169486.655 13213.456
Ncs Translation Vector = 0.4474 -0.0823 0.4116
Rotational Deviation of NCS related structure = 0.0000 0.0000 0.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0704
Max. Min. Mean
ncs-epsn factor : 1.9587 0.0398 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9587 16.473 0.556
0 -2 2 ( 23644) 1 1.9580 272.451 21.485
-3 1 1 ( 23620) 1 1.9578 66.301 1.846
2 -1 0 ( 23667) 1 1.9509 23.750 0.740
1 -2 1 ( 23666) 1 1.9505 26.783 0.916
2 -3 2 ( 23605) 1 1.9374 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0398 11.818 0.408
3 -2 0 ( 23622) 1 0.0399 5.849 0.262
-2 0 1 ( 23656) 1 0.0445 31.648 1.205
1 -3 2 ( 23612) 1 0.0448 27.645 0.738
2 -2 1 ( 23650) 1 0.0552 27.527 0.744
1 -1 0 ( 23680) 1 0.0557 4.474 0.307
Performing Minimization...
Optimization statistics macrocycle #2
Cycle end-this-cycle change-from-start change-from-last
start -169486.655
Max. Min. Mean
ncs-epsn factor : 1.9587 0.0398 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9587 16.473 0.556
0 -2 2 ( 23644) 1 1.9580 272.451 21.485
-3 1 1 ( 23620) 1 1.9578 66.301 1.846
2 -1 0 ( 23667) 1 1.9509 23.750 0.740
1 -2 1 ( 23666) 1 1.9505 26.783 0.916
2 -3 2 ( 23605) 1 1.9374 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0398 11.818 0.408
3 -2 0 ( 23622) 1 0.0399 5.849 0.262
-2 0 1 ( 23656) 1 0.0445 31.648 1.205
1 -3 2 ( 23612) 1 0.0448 27.645 0.738
2 -2 1 ( 23650) 1 0.0552 27.527 0.744
1 -1 0 ( 23680) 1 0.0557 4.474 0.307
#1 -169486.643 0.012 0.012
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169486.655 -169486.643 0.012
Ncs Translation Vector = 0.4474 -0.0823 0.4116
Rotational Deviation of NCS related structure = 0.0000 0.0000 0.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0704
Max. Min. Mean
ncs-epsn factor : 1.9587 0.0398 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9587 16.473 0.556
0 -2 2 ( 23644) 1 1.9580 272.451 21.485
-3 1 1 ( 23620) 1 1.9578 66.301 1.846
2 -1 0 ( 23667) 1 1.9509 23.750 0.740
1 -2 1 ( 23666) 1 1.9505 26.783 0.916
2 -3 2 ( 23605) 1 1.9374 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0398 11.818 0.408
3 -2 0 ( 23622) 1 0.0399 5.849 0.262
-2 0 1 ( 23656) 1 0.0445 31.648 1.205
1 -3 2 ( 23612) 1 0.0448 27.645 0.738
2 -2 1 ( 23650) 1 0.0552 27.527 0.744
1 -1 0 ( 23680) 1 0.0557 4.474 0.307
Performing Minimization...
Optimization statistics macrocycle #3
Cycle end-this-cycle change-from-start change-from-last
start -169486.643
Max. Min. Mean
ncs-epsn factor : 1.9587 0.0398 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9587 16.473 0.556
0 -2 2 ( 23644) 1 1.9580 272.451 21.485
-3 1 1 ( 23620) 1 1.9578 66.301 1.846
2 -1 0 ( 23667) 1 1.9509 23.750 0.740
1 -2 1 ( 23666) 1 1.9505 26.783 0.916
2 -3 2 ( 23605) 1 1.9374 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0398 11.818 0.408
3 -2 0 ( 23622) 1 0.0399 5.849 0.262
-2 0 1 ( 23656) 1 0.0445 31.648 1.205
1 -3 2 ( 23612) 1 0.0448 27.645 0.738
2 -2 1 ( 23650) 1 0.0552 27.527 0.744
1 -1 0 ( 23680) 1 0.0557 4.474 0.307
#1 -169486.626 0.017 0.017
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169486.643 -169486.626 0.017
Ncs Translation Vector = 0.4474 -0.0823 0.4116
Rotational Deviation of NCS related structure = 0.0000 0.0000 0.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0704
Max. Min. Mean
ncs-epsn factor : 1.9587 0.0398 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-2 -1 2 ( 23615) 1 1.9587 16.473 0.556
0 -2 2 ( 23644) 1 1.9580 272.451 21.485
-3 1 1 ( 23620) 1 1.9578 66.301 1.846
2 -1 0 ( 23667) 1 1.9509 23.750 0.740
1 -2 1 ( 23666) 1 1.9505 26.783 0.916
2 -3 2 ( 23605) 1 1.9374 51.519 1.469
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0398 11.818 0.408
3 -2 0 ( 23622) 1 0.0399 5.849 0.262
-2 0 1 ( 23656) 1 0.0445 31.648 1.205
1 -3 2 ( 23612) 1 0.0448 27.645 0.738
2 -2 1 ( 23650) 1 0.0552 27.527 0.744
1 -1 0 ( 23680) 1 0.0557 4.474 0.307
TNCS ROTATIONAL REFINEMENT #2 OF 5
----------------------------------
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 60 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-181823.292 -169450.007 12373.285
Ncs Translation Vector = 0.5356 -0.0489 0.4493
Rotational Deviation of NCS related structure = 11.9436 -11.8180 -16.1960
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.2202
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169450.007 -169449.995 0.012
Ncs Translation Vector = 0.5356 -0.0489 0.4493
Rotational Deviation of NCS related structure = 11.9436 -11.8180 -16.1960
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.2202
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169449.995 -169449.968 0.027
Ncs Translation Vector = 0.5356 -0.0487 0.4493
Rotational Deviation of NCS related structure = 11.9436 -11.8180 -16.1960
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.2202
TNCS ROTATIONAL REFINEMENT #2 OF 5
----------------------------------
Initial Parameters
------------------
Ncs Translation Vector = 0.4928 -0.0072 0.4944
Rotational Deviation of NCS related structure = 0.2328 -0.5870 -0.4399
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9984 - 0.2835
Max. Min. Mean
ncs-epsn factor : 1.9982 0.0017 1.0007
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.9982 17.212 0.671
1 -2 1 ( 23666) 1 1.9981 26.783 0.916
2 -2 0 ( 23654) 1 1.9981 54.146 3.019
0 -1 2 ( 23670) 1 1.9978 18.890 0.789
-1 1 1 ( 23674) 1 1.9977 13.050 0.556
0 -2 2 ( 23644) 1 1.9977 272.451 21.485
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.0017 4.474 0.307
0 -1 1 ( 23677) 1 0.0018 11.818 0.408
-2 1 1 ( 23662) 1 0.0020 28.377 0.924
2 -3 1 ( 23621) 1 0.0022 14.605 0.718
-1 0 2 ( 23669) 1 0.0022 51.481 2.901
0 0 1 ( 23681) 1 0.0023 106.762 36.855
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start -181823.292
Max. Min. Mean
ncs-epsn factor : 1.9147 0.0324 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 3 1 ( 23552) 1 1.9147 54.695 1.453
-1 3 2 ( 23555) 1 1.9015 90.482 2.381
0 1 3 ( 23626) 1 1.8847 45.962 1.304
1 -1 1 ( 23675) 1 1.8753 35.124 1.669
1 2 2 ( 23542) 1 1.8750 61.197 1.840
-1 2 2 ( 23632) 1 1.8604 100.395 9.401
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 2 2 ( 23601) 1 0.0324 179.118 6.583
0 -1 1 ( 23677) 1 0.0536 11.818 0.408
1 0 0 ( 23679) 1 0.0863 33.026 1.590
-1 4 1 ( 23463) 1 0.1205 36.903 0.914
-1 3 1 ( 23591) 1 0.1455 49.097 1.461
1 -1 0 ( 23680) 1 0.1457 4.474 0.307
#1 -169726.552 12096.740 12096.740
Max. Min. Mean
ncs-epsn factor : 1.9153 0.0318 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 3 1 ( 23552) 1 1.9153 54.695 1.453
-1 3 2 ( 23555) 1 1.9005 90.482 2.381
0 1 3 ( 23626) 1 1.8849 45.962 1.304
1 -1 1 ( 23675) 1 1.8750 35.124 1.669
1 2 2 ( 23542) 1 1.8745 61.197 1.840
-1 2 2 ( 23632) 1 1.8615 100.395 9.401
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 2 2 ( 23601) 1 0.0318 179.118 6.583
0 -1 1 ( 23677) 1 0.0538 11.818 0.408
1 0 0 ( 23679) 1 0.0865 33.026 1.590
-1 4 1 ( 23463) 1 0.1214 36.903 0.914
-1 3 1 ( 23591) 1 0.1442 49.097 1.461
1 -1 0 ( 23680) 1 0.1460 4.474 0.307
#2 -169726.443 12096.849 0.109
Max. Min. Mean
ncs-epsn factor : 1.9157 0.0651 1.0001
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 3 2 ( 23555) 1 1.9157 90.482 2.381
1 -1 1 ( 23675) 1 1.8824 35.124 1.669
0 2 3 ( 23553) 1 1.8677 4.197 1.280
0 4 1 ( 23381) 1 1.8607 69.562 1.612
-1 -1 1 ( 23668) 1 1.8551 66.635 2.517
-1 0 1 ( 23676) 1 1.8175 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0651 11.818 0.408
0 3 2 ( 23490) 1 0.0781 61.633 1.815
1 0 0 ( 23679) 1 0.0847 33.026 1.590
-1 4 1 ( 23463) 1 0.1090 36.903 0.914
-1 2 3 ( 23583) 1 0.1518 75.502 3.197
1 -1 0 ( 23680) 1 0.1527 4.474 0.307
#3 -169591.276 12232.016 135.167
Max. Min. Mean
ncs-epsn factor : 1.8836 0.0712 1.0001
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 1 ( 23675) 1 1.8836 35.124 1.669
-1 3 2 ( 23555) 1 1.8781 90.482 2.381
0 4 1 ( 23381) 1 1.8609 69.562 1.612
0 2 3 ( 23553) 1 1.8590 4.197 1.280
-1 -1 1 ( 23668) 1 1.8527 66.635 2.517
-1 4 2 ( 23409) 1 1.8426 132.151 4.688
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0712 11.818 0.408
1 0 0 ( 23679) 1 0.0855 33.026 1.590
0 3 2 ( 23490) 1 0.0862 61.633 1.815
-1 4 1 ( 23463) 1 0.1425 36.903 0.914
1 -1 0 ( 23680) 1 0.1564 4.474 0.307
-1 3 3 ( 23483) 1 0.1767 91.243 2.662
#4 -169580.884 12242.408 10.391
Max. Min. Mean
ncs-epsn factor : 1.8835 0.0720 1.0001
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 1 ( 23675) 1 1.8835 35.124 1.669
-1 3 2 ( 23555) 1 1.8712 90.482 2.381
0 4 1 ( 23381) 1 1.8580 69.562 1.612
0 2 3 ( 23553) 1 1.8547 4.197 1.280
-1 -1 1 ( 23668) 1 1.8523 66.635 2.517
-1 4 2 ( 23409) 1 1.8502 132.151 4.688
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0720 11.818 0.408
1 0 0 ( 23679) 1 0.0858 33.026 1.590
0 3 2 ( 23490) 1 0.0904 61.633 1.815
-1 4 1 ( 23463) 1 0.1485 36.903 0.914
1 -1 0 ( 23680) 1 0.1567 4.474 0.307
-1 3 3 ( 23483) 1 0.1697 91.243 2.662
#5 -169580.766 12242.526 0.119
Max. Min. Mean
ncs-epsn factor : 1.8490 0.0915 1.0001
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8490 17.212 0.671
0 4 1 ( 23381) 1 1.8435 69.562 1.612
1 -1 1 ( 23675) 1 1.8307 35.124 1.669
-1 4 2 ( 23409) 1 1.8298 132.151 4.688
-1 3 2 ( 23555) 1 1.8091 90.482 2.381
0 2 3 ( 23553) 1 1.8084 4.197 1.280
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0915 11.818 0.408
0 3 2 ( 23490) 1 0.1055 61.633 1.815
1 -1 0 ( 23680) 1 0.1293 4.474 0.307
1 0 0 ( 23679) 1 0.1447 33.026 1.590
-1 4 1 ( 23463) 1 0.1780 36.903 0.914
-1 3 3 ( 23483) 1 0.1890 91.243 2.662
#6 -169544.971 12278.321 35.795
Max. Min. Mean
ncs-epsn factor : 1.8490 0.0915 1.0001
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8490 17.212 0.671
0 4 1 ( 23381) 1 1.8435 69.562 1.612
1 -1 1 ( 23675) 1 1.8307 35.124 1.669
-1 4 2 ( 23409) 1 1.8298 132.151 4.688
-1 3 2 ( 23555) 1 1.8091 90.482 2.381
0 2 3 ( 23553) 1 1.8084 4.197 1.280
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0915 11.818 0.408
0 3 2 ( 23490) 1 0.1055 61.633 1.815
1 -1 0 ( 23680) 1 0.1293 4.474 0.307
1 0 0 ( 23679) 1 0.1447 33.026 1.590
-1 4 1 ( 23463) 1 0.1780 36.903 0.914
-1 3 3 ( 23483) 1 0.1890 91.243 2.662
#7 -169544.971 12278.321 0.000
Max. Min. Mean
ncs-epsn factor : 1.8310 0.1046 1.0001
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8310 17.212 0.671
0 4 1 ( 23381) 1 1.8234 69.562 1.612
1 -1 1 ( 23675) 1 1.8177 35.124 1.669
-1 4 2 ( 23409) 1 1.7944 132.151 4.688
-1 3 2 ( 23555) 1 1.7872 90.482 2.381
0 1 0 ( 23678) 1 1.7638 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1046 11.818 0.408
0 3 2 ( 23490) 1 0.1275 61.633 1.815
1 -1 0 ( 23680) 1 0.1481 4.474 0.307
1 0 0 ( 23679) 1 0.1556 33.026 1.590
-1 4 1 ( 23463) 1 0.1830 36.903 0.914
0 0 1 ( 23681) 1 0.2205 106.762 36.855
#8 -169525.659 12297.633 19.312
Max. Min. Mean
ncs-epsn factor : 1.8310 0.1046 1.0001
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8310 17.212 0.671
0 4 1 ( 23381) 1 1.8234 69.562 1.612
1 -1 1 ( 23675) 1 1.8177 35.124 1.669
-1 4 2 ( 23409) 1 1.7944 132.151 4.688
-1 3 2 ( 23555) 1 1.7872 90.482 2.381
0 1 0 ( 23678) 1 1.7638 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1046 11.818 0.408
0 3 2 ( 23490) 1 0.1275 61.633 1.815
1 -1 0 ( 23680) 1 0.1481 4.474 0.307
1 0 0 ( 23679) 1 0.1556 33.026 1.590
-1 4 1 ( 23463) 1 0.1830 36.903 0.914
0 0 1 ( 23681) 1 0.2205 106.762 36.855
#9 -169525.659 12297.633 0.000
Max. Min. Mean
ncs-epsn factor : 1.8246 0.1169 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 4 1 ( 23381) 1 1.8246 69.562 1.612
-1 0 1 ( 23676) 1 1.8062 17.212 0.671
1 -1 1 ( 23675) 1 1.7884 35.124 1.669
0 1 0 ( 23678) 1 1.7580 12.184 0.505
-1 4 2 ( 23409) 1 1.7306 132.151 4.688
-1 3 2 ( 23555) 1 1.7252 90.482 2.381
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1169 11.818 0.408
1 -1 0 ( 23680) 1 0.1702 4.474 0.307
0 3 2 ( 23490) 1 0.1747 61.633 1.815
1 0 0 ( 23679) 1 0.1759 33.026 1.590
-1 4 1 ( 23463) 1 0.1946 36.903 0.914
0 0 1 ( 23681) 1 0.2252 106.762 36.855
#10 -169508.401 12314.892 17.259
Max. Min. Mean
ncs-epsn factor : 1.8246 0.1169 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 4 1 ( 23381) 1 1.8246 69.562 1.612
-1 0 1 ( 23676) 1 1.8062 17.212 0.671
1 -1 1 ( 23675) 1 1.7884 35.124 1.669
0 1 0 ( 23678) 1 1.7580 12.184 0.505
-1 4 2 ( 23409) 1 1.7306 132.151 4.688
-1 3 2 ( 23555) 1 1.7252 90.482 2.381
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1169 11.818 0.408
1 -1 0 ( 23680) 1 0.1702 4.474 0.307
0 3 2 ( 23490) 1 0.1747 61.633 1.815
1 0 0 ( 23679) 1 0.1759 33.026 1.590
-1 4 1 ( 23463) 1 0.1946 36.903 0.914
0 0 1 ( 23681) 1 0.2252 106.762 36.855
#11 -169508.401 12314.892 0.000
Max. Min. Mean
ncs-epsn factor : 1.8050 0.1204 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8050 17.212 0.671
0 4 1 ( 23381) 1 1.8045 69.562 1.612
1 -1 1 ( 23675) 1 1.7961 35.124 1.669
0 3 1 ( 23552) 1 1.7577 54.695 1.453
-1 3 2 ( 23555) 1 1.7435 90.482 2.381
0 1 0 ( 23678) 1 1.7397 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1204 11.818 0.408
1 0 0 ( 23679) 1 0.1730 33.026 1.590
-1 4 1 ( 23463) 1 0.1773 36.903 0.914
0 3 2 ( 23490) 1 0.1800 61.633 1.815
1 -1 0 ( 23680) 1 0.1827 4.474 0.307
0 0 1 ( 23681) 1 0.2231 106.762 36.855
#12 -169505.129 12318.163 3.272
Max. Min. Mean
ncs-epsn factor : 1.8036 0.1255 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8036 17.212 0.671
1 -1 1 ( 23675) 1 1.8027 35.124 1.669
0 3 1 ( 23552) 1 1.7902 54.695 1.453
0 4 1 ( 23381) 1 1.7695 69.562 1.612
-1 3 2 ( 23555) 1 1.7557 90.482 2.381
0 1 0 ( 23678) 1 1.7187 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1255 11.818 0.408
1 0 0 ( 23679) 1 0.1699 33.026 1.590
-1 4 1 ( 23463) 1 0.1744 36.903 0.914
0 3 2 ( 23490) 1 0.1925 61.633 1.815
1 -1 0 ( 23680) 1 0.1981 4.474 0.307
0 4 0 ( 23434) 1 0.2123 109.818 2.612
#13 -169503.949 12319.343 1.180
Max. Min. Mean
ncs-epsn factor : 1.8180 0.1340 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8180 17.212 0.671
1 -1 1 ( 23675) 1 1.8053 35.124 1.669
0 4 1 ( 23381) 1 1.7899 69.562 1.612
0 3 1 ( 23552) 1 1.7418 54.695 1.453
0 1 0 ( 23678) 1 1.7262 12.184 0.505
0 -1 2 ( 23670) 1 1.7140 18.890 0.789
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1340 11.818 0.408
1 0 0 ( 23679) 1 0.1760 33.026 1.590
1 -1 0 ( 23680) 1 0.1863 4.474 0.307
0 0 1 ( 23681) 1 0.1924 106.762 36.855
-1 4 1 ( 23463) 1 0.1929 36.903 0.914
0 3 2 ( 23490) 1 0.1967 61.633 1.815
#14 -169501.807 12321.485 2.142
Max. Min. Mean
ncs-epsn factor : 1.8180 0.1340 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8180 17.212 0.671
1 -1 1 ( 23675) 1 1.8053 35.124 1.669
0 4 1 ( 23381) 1 1.7899 69.562 1.612
0 3 1 ( 23552) 1 1.7418 54.695 1.453
0 1 0 ( 23678) 1 1.7262 12.184 0.505
0 -1 2 ( 23670) 1 1.7140 18.890 0.789
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1340 11.818 0.408
1 0 0 ( 23679) 1 0.1760 33.026 1.590
1 -1 0 ( 23680) 1 0.1863 4.474 0.307
0 0 1 ( 23681) 1 0.1924 106.762 36.855
-1 4 1 ( 23463) 1 0.1929 36.903 0.914
0 3 2 ( 23490) 1 0.1967 61.633 1.815
#15 -169501.807 12321.485 0.000
Max. Min. Mean
ncs-epsn factor : 1.8193 0.1367 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8193 17.212 0.671
1 -1 1 ( 23675) 1 1.8056 35.124 1.669
0 4 1 ( 23381) 1 1.7670 69.562 1.612
0 3 1 ( 23552) 1 1.7600 54.695 1.453
-1 3 2 ( 23555) 1 1.7183 90.482 2.381
0 1 0 ( 23678) 1 1.7172 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1367 11.818 0.408
1 0 0 ( 23679) 1 0.1791 33.026 1.590
1 -1 0 ( 23680) 1 0.1875 4.474 0.307
-1 4 1 ( 23463) 1 0.1883 36.903 0.914
0 0 1 ( 23681) 1 0.1928 106.762 36.855
0 3 2 ( 23490) 1 0.1962 61.633 1.815
#16 -169500.586 12322.706 1.221
Max. Min. Mean
ncs-epsn factor : 1.8225 0.1425 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8225 17.212 0.671
1 -1 1 ( 23675) 1 1.8063 35.124 1.669
0 3 1 ( 23552) 1 1.7748 54.695 1.453
0 4 1 ( 23381) 1 1.7333 69.562 1.612
0 -1 2 ( 23670) 1 1.7226 18.890 0.789
-1 3 2 ( 23555) 1 1.7201 90.482 2.381
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1425 11.818 0.408
1 0 0 ( 23679) 1 0.1846 33.026 1.590
1 -1 0 ( 23680) 1 0.1875 4.474 0.307
0 0 1 ( 23681) 1 0.1894 106.762 36.855
-1 4 1 ( 23463) 1 0.1895 36.903 0.914
0 3 2 ( 23490) 1 0.2012 61.633 1.815
#17 -169499.920 12323.372 0.666
Max. Min. Mean
ncs-epsn factor : 1.8232 0.1442 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8232 17.212 0.671
1 -1 1 ( 23675) 1 1.8065 35.124 1.669
0 3 1 ( 23552) 1 1.7773 54.695 1.453
0 4 1 ( 23381) 1 1.7243 69.562 1.612
0 -1 2 ( 23670) 1 1.7243 18.890 0.789
-1 3 2 ( 23555) 1 1.7196 90.482 2.381
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1442 11.818 0.408
1 0 0 ( 23679) 1 0.1861 33.026 1.590
1 -1 0 ( 23680) 1 0.1875 4.474 0.307
0 0 1 ( 23681) 1 0.1883 106.762 36.855
-1 4 1 ( 23463) 1 0.1905 36.903 0.914
0 3 2 ( 23490) 1 0.2029 61.633 1.815
#18 -169499.883 12323.409 0.036
Max. Min. Mean
ncs-epsn factor : 1.8193 0.1490 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8193 17.212 0.671
1 -1 1 ( 23675) 1 1.7999 35.124 1.669
0 4 1 ( 23381) 1 1.7454 69.562 1.612
0 3 1 ( 23552) 1 1.7451 54.695 1.453
0 -1 2 ( 23670) 1 1.7206 18.890 0.789
0 1 0 ( 23678) 1 1.7100 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1490 11.818 0.408
0 0 1 ( 23681) 1 0.1811 106.762 36.855
1 -1 0 ( 23680) 1 0.1876 4.474 0.307
1 0 0 ( 23679) 1 0.1904 33.026 1.590
-1 4 1 ( 23463) 1 0.2087 36.903 0.914
0 4 0 ( 23434) 1 0.2203 109.818 2.612
#19 -169495.829 12327.464 4.055
Max. Min. Mean
ncs-epsn factor : 1.8190 0.1487 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8190 17.212 0.671
1 -1 1 ( 23675) 1 1.7999 35.124 1.669
0 3 1 ( 23552) 1 1.7491 54.695 1.453
0 4 1 ( 23381) 1 1.7426 69.562 1.612
0 -1 2 ( 23670) 1 1.7200 18.890 0.789
0 1 0 ( 23678) 1 1.7089 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1487 11.818 0.408
0 0 1 ( 23681) 1 0.1822 106.762 36.855
1 -1 0 ( 23680) 1 0.1882 4.474 0.307
1 0 0 ( 23679) 1 0.1903 33.026 1.590
-1 4 1 ( 23463) 1 0.2069 36.903 0.914
0 4 0 ( 23434) 1 0.2182 109.818 2.612
#20 -169495.815 12327.477 0.014
Max. Min. Mean
ncs-epsn factor : 1.8192 0.1509 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8192 17.212 0.671
1 -1 1 ( 23675) 1 1.8007 35.124 1.669
0 3 1 ( 23552) 1 1.7439 54.695 1.453
0 4 1 ( 23381) 1 1.7336 69.562 1.612
0 -1 2 ( 23670) 1 1.7220 18.890 0.789
0 1 0 ( 23678) 1 1.7076 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1509 11.818 0.408
0 0 1 ( 23681) 1 0.1795 106.762 36.855
1 0 0 ( 23679) 1 0.1890 33.026 1.590
1 -1 0 ( 23680) 1 0.1903 4.474 0.307
-1 4 1 ( 23463) 1 0.2117 36.903 0.914
0 4 0 ( 23434) 1 0.2221 109.818 2.612
#21 -169495.082 12328.210 0.733
Max. Min. Mean
ncs-epsn factor : 1.8212 0.1540 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8212 17.212 0.671
1 -1 1 ( 23675) 1 1.8015 35.124 1.669
0 -1 2 ( 23670) 1 1.7321 18.890 0.789
0 1 0 ( 23678) 1 1.6957 12.184 0.505
0 3 1 ( 23552) 1 1.6874 54.695 1.453
0 4 1 ( 23381) 1 1.6377 69.562 1.612
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1540 106.762 36.855
0 -1 1 ( 23677) 1 0.1758 11.818 0.408
1 0 0 ( 23679) 1 0.1780 33.026 1.590
1 -1 0 ( 23680) 1 0.2099 4.474 0.307
-1 4 1 ( 23463) 1 0.2641 36.903 0.914
0 4 0 ( 23434) 1 0.2680 109.818 2.612
#22 -169491.462 12331.830 3.620
Max. Min. Mean
ncs-epsn factor : 1.8220 0.1568 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8220 17.212 0.671
1 -1 1 ( 23675) 1 1.8026 35.124 1.669
0 -1 2 ( 23670) 1 1.7317 18.890 0.789
0 1 0 ( 23678) 1 1.7023 12.184 0.505
0 3 1 ( 23552) 1 1.6862 54.695 1.453
0 4 1 ( 23381) 1 1.6555 69.562 1.612
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1568 106.762 36.855
0 -1 1 ( 23677) 1 0.1700 11.818 0.408
1 0 0 ( 23679) 1 0.1847 33.026 1.590
1 -1 0 ( 23680) 1 0.1979 4.474 0.307
-1 4 1 ( 23463) 1 0.2597 36.903 0.914
0 4 0 ( 23434) 1 0.2645 109.818 2.612
#23 -169489.493 12333.800 1.970
Max. Min. Mean
ncs-epsn factor : 1.8219 0.1552 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8219 17.212 0.671
1 -1 1 ( 23675) 1 1.8024 35.124 1.669
0 -1 2 ( 23670) 1 1.7320 18.890 0.789
0 1 0 ( 23678) 1 1.7006 12.184 0.505
0 3 1 ( 23552) 1 1.6833 54.695 1.453
0 4 1 ( 23381) 1 1.6466 69.562 1.612
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1552 106.762 36.855
0 -1 1 ( 23677) 1 0.1723 11.818 0.408
1 0 0 ( 23679) 1 0.1831 33.026 1.590
1 -1 0 ( 23680) 1 0.2007 4.474 0.307
-1 4 1 ( 23463) 1 0.2632 36.903 0.914
0 4 0 ( 23434) 1 0.2675 109.818 2.612
#24 -169489.353 12333.939 0.139
Max. Min. Mean
ncs-epsn factor : 1.8229 0.1555 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8229 17.212 0.671
1 -1 1 ( 23675) 1 1.8026 35.124 1.669
0 -1 2 ( 23670) 1 1.7317 18.890 0.789
0 1 0 ( 23678) 1 1.7084 12.184 0.505
0 3 1 ( 23552) 1 1.6700 54.695 1.453
0 4 1 ( 23381) 1 1.6464 69.562 1.612
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1555 106.762 36.855
0 -1 1 ( 23677) 1 0.1683 11.818 0.408
1 -1 0 ( 23680) 1 0.1864 4.474 0.307
1 0 0 ( 23679) 1 0.1923 33.026 1.590
-1 4 1 ( 23463) 1 0.2703 36.903 0.914
0 4 0 ( 23434) 1 0.2730 109.818 2.612
#25 -169488.427 12334.865 0.926
Max. Min. Mean
ncs-epsn factor : 1.8229 0.1555 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8229 17.212 0.671
1 -1 1 ( 23675) 1 1.8026 35.124 1.669
0 -1 2 ( 23670) 1 1.7317 18.890 0.789
0 1 0 ( 23678) 1 1.7084 12.184 0.505
0 3 1 ( 23552) 1 1.6700 54.695 1.453
0 4 1 ( 23381) 1 1.6464 69.562 1.612
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1555 106.762 36.855
0 -1 1 ( 23677) 1 0.1683 11.818 0.408
1 -1 0 ( 23680) 1 0.1864 4.474 0.307
1 0 0 ( 23679) 1 0.1923 33.026 1.590
-1 4 1 ( 23463) 1 0.2703 36.903 0.914
0 4 0 ( 23434) 1 0.2730 109.818 2.612
#26 -169488.427 12334.865 0.000
Max. Min. Mean
ncs-epsn factor : 1.8228 0.1573 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8228 17.212 0.671
1 -1 1 ( 23675) 1 1.8025 35.124 1.669
0 -1 2 ( 23670) 1 1.7313 18.890 0.789
0 1 0 ( 23678) 1 1.7098 12.184 0.505
0 3 1 ( 23552) 1 1.6687 54.695 1.453
0 4 1 ( 23381) 1 1.6391 69.562 1.612
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1573 106.762 36.855
0 -1 1 ( 23677) 1 0.1660 11.818 0.408
1 -1 0 ( 23680) 1 0.1855 4.474 0.307
1 0 0 ( 23679) 1 0.1925 33.026 1.590
-1 4 1 ( 23463) 1 0.2717 36.903 0.914
0 4 0 ( 23434) 1 0.2751 109.818 2.612
#27 -169487.822 12335.470 0.604
Max. Min. Mean
ncs-epsn factor : 1.8226 0.1603 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8226 17.212 0.671
1 -1 1 ( 23675) 1 1.8018 35.124 1.669
0 -1 2 ( 23670) 1 1.7298 18.890 0.789
0 1 0 ( 23678) 1 1.7158 12.184 0.505
0 3 1 ( 23552) 1 1.6570 54.695 1.453
2 -1 0 ( 23667) 1 1.6331 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1603 11.818 0.408
0 0 1 ( 23681) 1 0.1611 106.762 36.855
1 -1 0 ( 23680) 1 0.1819 4.474 0.307
1 0 0 ( 23679) 1 0.1932 33.026 1.590
-1 4 1 ( 23463) 1 0.2807 36.903 0.914
0 4 0 ( 23434) 1 0.2860 109.818 2.612
#28 -169486.785 12336.507 1.038
Max. Min. Mean
ncs-epsn factor : 1.8226 0.1603 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8226 17.212 0.671
1 -1 1 ( 23675) 1 1.8018 35.124 1.669
0 -1 2 ( 23670) 1 1.7298 18.890 0.789
0 1 0 ( 23678) 1 1.7158 12.184 0.505
0 3 1 ( 23552) 1 1.6570 54.695 1.453
2 -1 0 ( 23667) 1 1.6331 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1603 11.818 0.408
0 0 1 ( 23681) 1 0.1611 106.762 36.855
1 -1 0 ( 23680) 1 0.1819 4.474 0.307
1 0 0 ( 23679) 1 0.1932 33.026 1.590
-1 4 1 ( 23463) 1 0.2807 36.903 0.914
0 4 0 ( 23434) 1 0.2860 109.818 2.612
#29 -169486.785 12336.507 0.000
Max. Min. Mean
ncs-epsn factor : 1.8228 0.1577 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8228 17.212 0.671
1 -1 1 ( 23675) 1 1.8018 35.124 1.669
0 -1 2 ( 23670) 1 1.7304 18.890 0.789
0 1 0 ( 23678) 1 1.7210 12.184 0.505
0 3 1 ( 23552) 1 1.6386 54.695 1.453
2 -1 0 ( 23667) 1 1.6330 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1577 106.762 36.855
0 -1 1 ( 23677) 1 0.1606 11.818 0.408
1 -1 0 ( 23680) 1 0.1790 4.474 0.307
1 0 0 ( 23679) 1 0.1937 33.026 1.590
-1 4 1 ( 23463) 1 0.2924 36.903 0.914
0 4 0 ( 23434) 1 0.2966 109.818 2.612
#30 -169485.744 12337.549 1.041
Max. Min. Mean
ncs-epsn factor : 1.8228 0.1584 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8228 17.212 0.671
1 -1 1 ( 23675) 1 1.8018 35.124 1.669
0 -1 2 ( 23670) 1 1.7303 18.890 0.789
0 1 0 ( 23678) 1 1.7200 12.184 0.505
0 3 1 ( 23552) 1 1.6422 54.695 1.453
2 -1 0 ( 23667) 1 1.6330 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1584 106.762 36.855
0 -1 1 ( 23677) 1 0.1606 11.818 0.408
1 -1 0 ( 23680) 1 0.1796 4.474 0.307
1 0 0 ( 23679) 1 0.1936 33.026 1.590
-1 4 1 ( 23463) 1 0.2900 36.903 0.914
0 4 0 ( 23434) 1 0.2945 109.818 2.612
#31 -169485.675 12337.617 0.069
Max. Min. Mean
ncs-epsn factor : 1.8228 0.1574 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8228 17.212 0.671
1 -1 1 ( 23675) 1 1.8018 35.124 1.669
0 -1 2 ( 23670) 1 1.7304 18.890 0.789
0 1 0 ( 23678) 1 1.7220 12.184 0.505
0 3 1 ( 23552) 1 1.6360 54.695 1.453
2 -1 0 ( 23667) 1 1.6330 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1574 106.762 36.855
0 -1 1 ( 23677) 1 0.1605 11.818 0.408
1 -1 0 ( 23680) 1 0.1789 4.474 0.307
1 0 0 ( 23679) 1 0.1932 33.026 1.590
-1 4 1 ( 23463) 1 0.2935 36.903 0.914
0 4 0 ( 23434) 1 0.2978 109.818 2.612
#32 -169485.238 12338.054 0.437
Max. Min. Mean
ncs-epsn factor : 1.8228 0.1574 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8228 17.212 0.671
1 -1 1 ( 23675) 1 1.8018 35.124 1.669
0 -1 2 ( 23670) 1 1.7304 18.890 0.789
0 1 0 ( 23678) 1 1.7220 12.184 0.505
0 3 1 ( 23552) 1 1.6360 54.695 1.453
2 -1 0 ( 23667) 1 1.6330 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1574 106.762 36.855
0 -1 1 ( 23677) 1 0.1605 11.818 0.408
1 -1 0 ( 23680) 1 0.1789 4.474 0.307
1 0 0 ( 23679) 1 0.1932 33.026 1.590
-1 4 1 ( 23463) 1 0.2935 36.903 0.914
0 4 0 ( 23434) 1 0.2978 109.818 2.612
#33 -169485.238 12338.054 -0.000
Max. Min. Mean
ncs-epsn factor : 1.8228 0.1565 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8228 17.212 0.671
1 -1 1 ( 23675) 1 1.8019 35.124 1.669
0 -1 2 ( 23670) 1 1.7305 18.890 0.789
0 1 0 ( 23678) 1 1.7237 12.184 0.505
2 -1 0 ( 23667) 1 1.6330 23.750 0.740
-1 1 1 ( 23674) 1 1.6323 13.050 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1565 106.762 36.855
0 -1 1 ( 23677) 1 0.1604 11.818 0.408
1 -1 0 ( 23680) 1 0.1785 4.474 0.307
1 0 0 ( 23679) 1 0.1928 33.026 1.590
-1 4 1 ( 23463) 1 0.2977 36.903 0.914
0 4 0 ( 23434) 1 0.3020 109.818 2.612
#34 -169484.855 12338.437 0.383
Max. Min. Mean
ncs-epsn factor : 1.8229 0.1288 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8229 17.212 0.671
1 -1 1 ( 23675) 1 1.8027 35.124 1.669
0 1 0 ( 23678) 1 1.7804 12.184 0.505
0 -1 2 ( 23670) 1 1.7322 18.890 0.789
-1 1 1 ( 23674) 1 1.7048 13.050 0.556
1 0 1 ( 23673) 1 1.6643 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1288 106.762 36.855
0 -1 1 ( 23677) 1 0.1586 11.818 0.408
1 -1 0 ( 23680) 1 0.1653 4.474 0.307
1 0 0 ( 23679) 1 0.1788 33.026 1.590
-1 0 2 ( 23669) 1 0.3278 51.481 2.901
-1 -1 2 ( 23661) 1 0.3871 34.110 1.126
#35 -169478.802 12344.490 6.053
Max. Min. Mean
ncs-epsn factor : 1.8229 0.1288 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8229 17.212 0.671
1 -1 1 ( 23675) 1 1.8027 35.124 1.669
0 1 0 ( 23678) 1 1.7804 12.184 0.505
0 -1 2 ( 23670) 1 1.7322 18.890 0.789
-1 1 1 ( 23674) 1 1.7048 13.050 0.556
1 0 1 ( 23673) 1 1.6643 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1288 106.762 36.855
0 -1 1 ( 23677) 1 0.1586 11.818 0.408
1 -1 0 ( 23680) 1 0.1653 4.474 0.307
1 0 0 ( 23679) 1 0.1788 33.026 1.590
-1 0 2 ( 23669) 1 0.3278 51.481 2.901
-1 -1 2 ( 23661) 1 0.3871 34.110 1.126
#36 -169478.802 12344.490 0.000
Max. Min. Mean
ncs-epsn factor : 1.8167 0.1314 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8167 17.212 0.671
1 -1 1 ( 23675) 1 1.8023 35.124 1.669
0 1 0 ( 23678) 1 1.7504 12.184 0.505
0 -1 2 ( 23670) 1 1.7284 18.890 0.789
1 0 1 ( 23673) 1 1.6678 26.464 1.226
-1 1 1 ( 23674) 1 1.6620 13.050 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1314 106.762 36.855
0 -1 1 ( 23677) 1 0.1729 11.818 0.408
1 0 0 ( 23679) 1 0.1783 33.026 1.590
1 -1 0 ( 23680) 1 0.1854 4.474 0.307
-1 0 2 ( 23669) 1 0.3425 51.481 2.901
-1 4 1 ( 23463) 1 0.3784 36.903 0.914
#37 -169470.583 12352.709 8.219
Max. Min. Mean
ncs-epsn factor : 1.8107 0.1272 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8107 17.212 0.671
1 -1 1 ( 23675) 1 1.8050 35.124 1.669
0 1 0 ( 23678) 1 1.7849 12.184 0.505
0 -1 2 ( 23670) 1 1.7232 18.890 0.789
-1 1 1 ( 23674) 1 1.7047 13.050 0.556
1 0 1 ( 23673) 1 1.6728 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1272 106.762 36.855
0 -1 1 ( 23677) 1 0.1632 11.818 0.408
1 -1 0 ( 23680) 1 0.1648 4.474 0.307
1 0 0 ( 23679) 1 0.1829 33.026 1.590
-1 0 2 ( 23669) 1 0.3424 51.481 2.901
1 -2 2 ( 23655) 1 0.4077 48.601 1.933
#38 -169469.325 12353.968 1.258
Max. Min. Mean
ncs-epsn factor : 1.7938 0.1262 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.7938 12.184 0.505
-1 0 1 ( 23676) 1 1.7878 17.212 0.671
1 -1 1 ( 23675) 1 1.7832 35.124 1.669
1 0 1 ( 23673) 1 1.7101 26.464 1.226
0 -1 2 ( 23670) 1 1.7097 18.890 0.789
0 0 2 ( 23672) 1 1.6494 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1262 106.762 36.855
0 -1 1 ( 23677) 1 0.1678 11.818 0.408
1 0 0 ( 23679) 1 0.1748 33.026 1.590
1 -1 0 ( 23680) 1 0.2107 4.474 0.307
-1 0 2 ( 23669) 1 0.3857 51.481 2.901
0 1 1 ( 23671) 1 0.3911 19.267 0.689
#39 -169467.775 12355.517 1.549
Max. Min. Mean
ncs-epsn factor : 1.7938 0.1262 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.7938 12.184 0.505
-1 0 1 ( 23676) 1 1.7878 17.212 0.671
1 -1 1 ( 23675) 1 1.7832 35.124 1.669
1 0 1 ( 23673) 1 1.7101 26.464 1.226
0 -1 2 ( 23670) 1 1.7097 18.890 0.789
0 0 2 ( 23672) 1 1.6494 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1262 106.762 36.855
0 -1 1 ( 23677) 1 0.1678 11.818 0.408
1 0 0 ( 23679) 1 0.1748 33.026 1.590
1 -1 0 ( 23680) 1 0.2107 4.474 0.307
-1 0 2 ( 23669) 1 0.3857 51.481 2.901
0 1 1 ( 23671) 1 0.3911 19.267 0.689
#40 -169467.775 12355.517 -0.000
Max. Min. Mean
ncs-epsn factor : 1.7844 0.1309 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.7844 12.184 0.505
-1 0 1 ( 23676) 1 1.7431 17.212 0.671
1 -1 1 ( 23675) 1 1.7186 35.124 1.669
1 0 1 ( 23673) 1 1.7013 26.464 1.226
0 0 2 ( 23672) 1 1.6344 133.957 45.396
0 -1 2 ( 23670) 1 1.6228 18.890 0.789
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1309 106.762 36.855
1 0 0 ( 23679) 1 0.1990 33.026 1.590
0 -1 1 ( 23677) 1 0.2172 11.818 0.408
1 -1 0 ( 23680) 1 0.2538 4.474 0.307
0 1 1 ( 23671) 1 0.3802 19.267 0.689
1 1 0 ( 23663) 1 0.4315 66.667 2.476
#41 -169464.802 12358.490 2.973
Max. Min. Mean
ncs-epsn factor : 1.7774 0.1069 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.7774 12.184 0.505
-1 0 1 ( 23676) 1 1.7417 17.212 0.671
1 0 1 ( 23673) 1 1.7204 26.464 1.226
0 0 2 ( 23672) 1 1.7118 133.957 45.396
-1 1 1 ( 23674) 1 1.6782 13.050 0.556
1 -1 1 ( 23675) 1 1.6733 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1069 106.762 36.855
1 0 0 ( 23679) 1 0.2107 33.026 1.590
1 -1 0 ( 23680) 1 0.2674 4.474 0.307
0 -1 1 ( 23677) 1 0.2700 11.818 0.408
0 1 1 ( 23671) 1 0.2946 19.267 0.689
-1 0 2 ( 23669) 1 0.4070 51.481 2.901
#42 -169463.167 12360.125 1.635
Max. Min. Mean
ncs-epsn factor : 1.7817 0.1022 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.7817 12.184 0.505
-1 0 1 ( 23676) 1 1.7538 17.212 0.671
1 0 1 ( 23673) 1 1.7277 26.464 1.226
0 0 2 ( 23672) 1 1.7272 133.957 45.396
-1 1 1 ( 23674) 1 1.7050 13.050 0.556
1 -1 1 ( 23675) 1 1.6750 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1022 106.762 36.855
1 0 0 ( 23679) 1 0.2045 33.026 1.590
1 -1 0 ( 23680) 1 0.2576 4.474 0.307
0 -1 1 ( 23677) 1 0.2723 11.818 0.408
0 1 1 ( 23671) 1 0.2730 19.267 0.689
-1 0 2 ( 23669) 1 0.3852 51.481 2.901
#43 -169462.478 12360.814 0.689
Max. Min. Mean
ncs-epsn factor : 1.7817 0.1022 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.7817 12.184 0.505
-1 0 1 ( 23676) 1 1.7538 17.212 0.671
1 0 1 ( 23673) 1 1.7277 26.464 1.226
0 0 2 ( 23672) 1 1.7272 133.957 45.396
-1 1 1 ( 23674) 1 1.7050 13.050 0.556
1 -1 1 ( 23675) 1 1.6750 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1022 106.762 36.855
1 0 0 ( 23679) 1 0.2045 33.026 1.590
1 -1 0 ( 23680) 1 0.2576 4.474 0.307
0 -1 1 ( 23677) 1 0.2723 11.818 0.408
0 1 1 ( 23671) 1 0.2730 19.267 0.689
-1 0 2 ( 23669) 1 0.3852 51.481 2.901
#44 -169462.478 12360.814 0.000
Max. Min. Mean
ncs-epsn factor : 1.7848 0.1088 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.7848 12.184 0.505
-1 0 1 ( 23676) 1 1.7404 17.212 0.671
1 0 1 ( 23673) 1 1.7223 26.464 1.226
0 0 2 ( 23672) 1 1.7054 133.957 45.396
1 -1 1 ( 23675) 1 1.6604 35.124 1.669
-1 1 1 ( 23674) 1 1.6418 13.050 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1088 106.762 36.855
1 0 0 ( 23679) 1 0.2085 33.026 1.590
0 -1 1 ( 23677) 1 0.2574 11.818 0.408
1 -1 0 ( 23680) 1 0.2918 4.474 0.307
0 1 1 ( 23671) 1 0.2951 19.267 0.689
-1 0 2 ( 23669) 1 0.4131 51.481 2.901
#45 -169460.990 12362.302 1.488
Max. Min. Mean
ncs-epsn factor : 1.7855 0.1100 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.7855 12.184 0.505
-1 0 1 ( 23676) 1 1.7367 17.212 0.671
1 0 1 ( 23673) 1 1.7210 26.464 1.226
0 0 2 ( 23672) 1 1.7013 133.957 45.396
1 -1 1 ( 23675) 1 1.6578 35.124 1.669
-1 1 1 ( 23674) 1 1.6298 13.050 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1100 106.762 36.855
1 0 0 ( 23679) 1 0.2100 33.026 1.590
0 -1 1 ( 23677) 1 0.2549 11.818 0.408
1 -1 0 ( 23680) 1 0.2982 4.474 0.307
0 1 1 ( 23671) 1 0.2988 19.267 0.689
1 1 0 ( 23663) 1 0.4115 66.667 2.476
#46 -169460.949 12362.343 0.042
Max. Min. Mean
ncs-epsn factor : 1.7951 0.1017 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.7951 12.184 0.505
-1 0 1 ( 23676) 1 1.7572 17.212 0.671
1 0 1 ( 23673) 1 1.7311 26.464 1.226
0 0 2 ( 23672) 1 1.7293 133.957 45.396
-1 1 1 ( 23674) 1 1.6813 13.050 0.556
1 -1 1 ( 23675) 1 1.6788 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1017 106.762 36.855
1 0 0 ( 23679) 1 0.2015 33.026 1.590
0 -1 1 ( 23677) 1 0.2489 11.818 0.408
1 -1 0 ( 23680) 1 0.2676 4.474 0.307
0 1 1 ( 23671) 1 0.2713 19.267 0.689
-1 0 2 ( 23669) 1 0.3800 51.481 2.901
#47 -169459.498 12363.794 1.451
Max. Min. Mean
ncs-epsn factor : 1.7951 0.1017 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.7951 12.184 0.505
-1 0 1 ( 23676) 1 1.7572 17.212 0.671
1 0 1 ( 23673) 1 1.7311 26.464 1.226
0 0 2 ( 23672) 1 1.7293 133.957 45.396
-1 1 1 ( 23674) 1 1.6813 13.050 0.556
1 -1 1 ( 23675) 1 1.6788 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1017 106.762 36.855
1 0 0 ( 23679) 1 0.2015 33.026 1.590
0 -1 1 ( 23677) 1 0.2489 11.818 0.408
1 -1 0 ( 23680) 1 0.2676 4.474 0.307
0 1 1 ( 23671) 1 0.2713 19.267 0.689
-1 0 2 ( 23669) 1 0.3800 51.481 2.901
#48 -169459.498 12363.794 0.000
Max. Min. Mean
ncs-epsn factor : 1.7899 0.0988 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.7899 12.184 0.505
-1 0 1 ( 23676) 1 1.7513 17.212 0.671
1 0 1 ( 23673) 1 1.7440 26.464 1.226
0 0 2 ( 23672) 1 1.7394 133.957 45.396
1 -1 1 ( 23675) 1 1.6749 35.124 1.669
-1 1 1 ( 23674) 1 1.6350 13.050 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.0988 106.762 36.855
1 0 0 ( 23679) 1 0.2005 33.026 1.590
0 -1 1 ( 23677) 1 0.2421 11.818 0.408
0 1 1 ( 23671) 1 0.2853 19.267 0.689
1 -1 0 ( 23680) 1 0.2947 4.474 0.307
-1 0 2 ( 23669) 1 0.3857 51.481 2.901
#49 -169458.735 12364.557 0.763
Max. Min. Mean
ncs-epsn factor : 1.8084 0.0992 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8084 12.184 0.505
1 0 1 ( 23673) 1 1.7561 26.464 1.226
-1 0 1 ( 23676) 1 1.7552 17.212 0.671
0 0 2 ( 23672) 1 1.7381 133.957 45.396
1 -1 1 ( 23675) 1 1.7006 35.124 1.669
0 -1 2 ( 23670) 1 1.6599 18.890 0.789
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.0992 106.762 36.855
1 0 0 ( 23679) 1 0.1918 33.026 1.590
0 -1 1 ( 23677) 1 0.2147 11.818 0.408
0 1 1 ( 23671) 1 0.2783 19.267 0.689
1 -1 0 ( 23680) 1 0.2822 4.474 0.307
1 1 0 ( 23663) 1 0.3650 66.667 2.476
#50 -169456.937 12366.355 1.798
Max. Min. Mean
ncs-epsn factor : 1.8571 0.1017 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8571 12.184 0.505
1 0 1 ( 23673) 1 1.7993 26.464 1.226
1 -1 1 ( 23675) 1 1.7849 35.124 1.669
-1 0 1 ( 23676) 1 1.7519 17.212 0.671
0 -1 2 ( 23670) 1 1.7335 18.890 0.789
0 0 2 ( 23672) 1 1.7286 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1017 106.762 36.855
0 -1 1 ( 23677) 1 0.1494 11.818 0.408
1 0 0 ( 23679) 1 0.1681 33.026 1.590
1 -1 0 ( 23680) 1 0.2370 4.474 0.307
0 1 1 ( 23671) 1 0.2542 19.267 0.689
1 1 0 ( 23663) 1 0.2889 66.667 2.476
#51 -169452.409 12370.883 4.528
Max. Min. Mean
ncs-epsn factor : 1.8604 0.1023 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8604 12.184 0.505
1 0 1 ( 23673) 1 1.8026 26.464 1.226
1 -1 1 ( 23675) 1 1.7910 35.124 1.669
-1 0 1 ( 23676) 1 1.7500 17.212 0.671
0 -1 2 ( 23670) 1 1.7361 18.890 0.789
0 0 2 ( 23672) 1 1.7261 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1023 106.762 36.855
0 -1 1 ( 23677) 1 0.1458 11.818 0.408
1 0 0 ( 23679) 1 0.1668 33.026 1.590
1 -1 0 ( 23680) 1 0.2338 4.474 0.307
0 1 1 ( 23671) 1 0.2524 19.267 0.689
1 1 0 ( 23663) 1 0.2840 66.667 2.476
#52 -169452.402 12370.890 0.007
Max. Min. Mean
ncs-epsn factor : 1.8616 0.1059 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8616 12.184 0.505
1 0 1 ( 23673) 1 1.8033 26.464 1.226
1 -1 1 ( 23675) 1 1.7954 35.124 1.669
-1 0 1 ( 23676) 1 1.7435 17.212 0.671
0 -1 2 ( 23670) 1 1.7334 18.890 0.789
0 0 2 ( 23672) 1 1.7137 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1059 106.762 36.855
0 -1 1 ( 23677) 1 0.1435 11.818 0.408
1 0 0 ( 23679) 1 0.1665 33.026 1.590
1 -1 0 ( 23680) 1 0.2341 4.474 0.307
0 1 1 ( 23671) 1 0.2590 19.267 0.689
1 1 0 ( 23663) 1 0.2812 66.667 2.476
#53 -169451.751 12371.541 0.651
Max. Min. Mean
ncs-epsn factor : 1.8616 0.1059 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8616 12.184 0.505
1 0 1 ( 23673) 1 1.8033 26.464 1.226
1 -1 1 ( 23675) 1 1.7954 35.124 1.669
-1 0 1 ( 23676) 1 1.7435 17.212 0.671
0 -1 2 ( 23670) 1 1.7334 18.890 0.789
0 0 2 ( 23672) 1 1.7137 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1059 106.762 36.855
0 -1 1 ( 23677) 1 0.1435 11.818 0.408
1 0 0 ( 23679) 1 0.1665 33.026 1.590
1 -1 0 ( 23680) 1 0.2341 4.474 0.307
0 1 1 ( 23671) 1 0.2590 19.267 0.689
1 1 0 ( 23663) 1 0.2812 66.667 2.476
#54 -169451.751 12371.541 0.000
Max. Min. Mean
ncs-epsn factor : 1.8637 0.1076 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8637 12.184 0.505
1 0 1 ( 23673) 1 1.7963 26.464 1.226
1 -1 1 ( 23675) 1 1.7955 35.124 1.669
-1 0 1 ( 23676) 1 1.7433 17.212 0.671
0 -1 2 ( 23670) 1 1.7234 18.890 0.789
0 0 2 ( 23672) 1 1.7078 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1076 106.762 36.855
0 -1 1 ( 23677) 1 0.1465 11.818 0.408
1 0 0 ( 23679) 1 0.1686 33.026 1.590
1 -1 0 ( 23680) 1 0.2256 4.474 0.307
0 1 1 ( 23671) 1 0.2553 19.267 0.689
1 1 0 ( 23663) 1 0.2890 66.667 2.476
#55 -169451.126 12372.166 0.625
Max. Min. Mean
ncs-epsn factor : 1.8670 0.1193 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8670 12.184 0.505
1 -1 1 ( 23675) 1 1.7916 35.124 1.669
1 0 1 ( 23673) 1 1.7712 26.464 1.226
-1 0 1 ( 23676) 1 1.7253 17.212 0.671
0 -1 2 ( 23670) 1 1.6857 18.890 0.789
0 0 2 ( 23672) 1 1.6693 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1193 106.762 36.855
0 -1 1 ( 23677) 1 0.1556 11.818 0.408
1 0 0 ( 23679) 1 0.1806 33.026 1.590
1 -1 0 ( 23680) 1 0.2139 4.474 0.307
0 1 1 ( 23671) 1 0.2613 19.267 0.689
1 1 0 ( 23663) 1 0.3150 66.667 2.476
#56 -169450.453 12372.839 0.672
Max. Min. Mean
ncs-epsn factor : 1.8670 0.1193 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8670 12.184 0.505
1 -1 1 ( 23675) 1 1.7916 35.124 1.669
1 0 1 ( 23673) 1 1.7712 26.464 1.226
-1 0 1 ( 23676) 1 1.7253 17.212 0.671
0 -1 2 ( 23670) 1 1.6857 18.890 0.789
0 0 2 ( 23672) 1 1.6693 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1193 106.762 36.855
0 -1 1 ( 23677) 1 0.1556 11.818 0.408
1 0 0 ( 23679) 1 0.1806 33.026 1.590
1 -1 0 ( 23680) 1 0.2139 4.474 0.307
0 1 1 ( 23671) 1 0.2613 19.267 0.689
1 1 0 ( 23663) 1 0.3150 66.667 2.476
#57 -169450.453 12372.839 0.000
Max. Min. Mean
ncs-epsn factor : 1.8657 0.1189 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8657 12.184 0.505
1 -1 1 ( 23675) 1 1.7907 35.124 1.669
1 0 1 ( 23673) 1 1.7750 26.464 1.226
-1 0 1 ( 23676) 1 1.7218 17.212 0.671
0 -1 2 ( 23670) 1 1.6856 18.890 0.789
0 0 2 ( 23672) 1 1.6703 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1189 106.762 36.855
0 -1 1 ( 23677) 1 0.1569 11.818 0.408
1 0 0 ( 23679) 1 0.1809 33.026 1.590
1 -1 0 ( 23680) 1 0.2186 4.474 0.307
0 1 1 ( 23671) 1 0.2620 19.267 0.689
1 1 0 ( 23663) 1 0.3137 66.667 2.476
#58 -169450.107 12373.185 0.346
Max. Min. Mean
ncs-epsn factor : 1.8650 0.1192 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8650 12.184 0.505
1 -1 1 ( 23675) 1 1.7903 35.124 1.669
1 0 1 ( 23673) 1 1.7747 26.464 1.226
-1 0 1 ( 23676) 1 1.7190 17.212 0.671
0 -1 2 ( 23670) 1 1.6823 18.890 0.789
0 0 2 ( 23672) 1 1.6688 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1192 106.762 36.855
0 -1 1 ( 23677) 1 0.1590 11.818 0.408
1 0 0 ( 23679) 1 0.1821 33.026 1.590
1 -1 0 ( 23680) 1 0.2189 4.474 0.307
0 1 1 ( 23671) 1 0.2619 19.267 0.689
1 1 0 ( 23663) 1 0.3169 66.667 2.476
#59 -169450.013 12373.279 0.095
Max. Min. Mean
ncs-epsn factor : 1.8650 0.1192 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8650 12.184 0.505
1 -1 1 ( 23675) 1 1.7903 35.124 1.669
1 0 1 ( 23673) 1 1.7747 26.464 1.226
-1 0 1 ( 23676) 1 1.7190 17.212 0.671
0 -1 2 ( 23670) 1 1.6823 18.890 0.789
0 0 2 ( 23672) 1 1.6688 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1192 106.762 36.855
0 -1 1 ( 23677) 1 0.1590 11.818 0.408
1 0 0 ( 23679) 1 0.1821 33.026 1.590
1 -1 0 ( 23680) 1 0.2189 4.474 0.307
0 1 1 ( 23671) 1 0.2619 19.267 0.689
1 1 0 ( 23663) 1 0.3169 66.667 2.476
#60 -169450.007 12373.285 0.005
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 60 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-181823.292 -169450.007 12373.285
Ncs Translation Vector = 0.5356 -0.0489 0.4493
Rotational Deviation of NCS related structure = 11.9436 -11.8180 -16.1960
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.2202
Max. Min. Mean
ncs-epsn factor : 1.8650 0.1192 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8650 12.184 0.505
1 -1 1 ( 23675) 1 1.7903 35.124 1.669
1 0 1 ( 23673) 1 1.7747 26.464 1.226
-1 0 1 ( 23676) 1 1.7190 17.212 0.671
0 -1 2 ( 23670) 1 1.6823 18.890 0.789
0 0 2 ( 23672) 1 1.6688 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1192 106.762 36.855
0 -1 1 ( 23677) 1 0.1590 11.818 0.408
1 0 0 ( 23679) 1 0.1821 33.026 1.590
1 -1 0 ( 23680) 1 0.2189 4.474 0.307
0 1 1 ( 23671) 1 0.2619 19.267 0.689
1 1 0 ( 23663) 1 0.3169 66.667 2.476
Performing Minimization...
Optimization statistics macrocycle #2
Cycle end-this-cycle change-from-start change-from-last
start -169450.007
Max. Min. Mean
ncs-epsn factor : 1.8651 0.1192 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8651 12.184 0.505
1 -1 1 ( 23675) 1 1.7904 35.124 1.669
1 0 1 ( 23673) 1 1.7747 26.464 1.226
-1 0 1 ( 23676) 1 1.7189 17.212 0.671
0 -1 2 ( 23670) 1 1.6822 18.890 0.789
0 0 2 ( 23672) 1 1.6688 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1192 106.762 36.855
0 -1 1 ( 23677) 1 0.1590 11.818 0.408
1 0 0 ( 23679) 1 0.1821 33.026 1.590
1 -1 0 ( 23680) 1 0.2187 4.474 0.307
0 1 1 ( 23671) 1 0.2617 19.267 0.689
1 1 0 ( 23663) 1 0.3169 66.667 2.476
#1 -169449.995 0.012 0.012
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169450.007 -169449.995 0.012
Ncs Translation Vector = 0.5356 -0.0489 0.4493
Rotational Deviation of NCS related structure = 11.9436 -11.8180 -16.1960
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.2202
Max. Min. Mean
ncs-epsn factor : 1.8651 0.1192 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8651 12.184 0.505
1 -1 1 ( 23675) 1 1.7904 35.124 1.669
1 0 1 ( 23673) 1 1.7747 26.464 1.226
-1 0 1 ( 23676) 1 1.7189 17.212 0.671
0 -1 2 ( 23670) 1 1.6822 18.890 0.789
0 0 2 ( 23672) 1 1.6688 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1192 106.762 36.855
0 -1 1 ( 23677) 1 0.1590 11.818 0.408
1 0 0 ( 23679) 1 0.1821 33.026 1.590
1 -1 0 ( 23680) 1 0.2187 4.474 0.307
0 1 1 ( 23671) 1 0.2617 19.267 0.689
1 1 0 ( 23663) 1 0.3169 66.667 2.476
Performing Minimization...
Optimization statistics macrocycle #3
Cycle end-this-cycle change-from-start change-from-last
start -169449.995
Max. Min. Mean
ncs-epsn factor : 1.8654 0.1193 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8654 12.184 0.505
1 -1 1 ( 23675) 1 1.7906 35.124 1.669
1 0 1 ( 23673) 1 1.7747 26.464 1.226
-1 0 1 ( 23676) 1 1.7188 17.212 0.671
0 -1 2 ( 23670) 1 1.6818 18.890 0.789
0 0 2 ( 23672) 1 1.6685 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1193 106.762 36.855
0 -1 1 ( 23677) 1 0.1590 11.818 0.408
1 0 0 ( 23679) 1 0.1821 33.026 1.590
1 -1 0 ( 23680) 1 0.2182 4.474 0.307
0 1 1 ( 23671) 1 0.2613 19.267 0.689
1 1 0 ( 23663) 1 0.3169 66.667 2.476
#1 -169449.968 0.027 0.027
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169449.995 -169449.968 0.027
Ncs Translation Vector = 0.5356 -0.0487 0.4493
Rotational Deviation of NCS related structure = 11.9436 -11.8180 -16.1960
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.2202
Max. Min. Mean
ncs-epsn factor : 1.8654 0.1193 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8654 12.184 0.505
1 -1 1 ( 23675) 1 1.7906 35.124 1.669
1 0 1 ( 23673) 1 1.7747 26.464 1.226
-1 0 1 ( 23676) 1 1.7188 17.212 0.671
0 -1 2 ( 23670) 1 1.6818 18.890 0.789
0 0 2 ( 23672) 1 1.6685 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1193 106.762 36.855
0 -1 1 ( 23677) 1 0.1590 11.818 0.408
1 0 0 ( 23679) 1 0.1821 33.026 1.590
1 -1 0 ( 23680) 1 0.2182 4.474 0.307
0 1 1 ( 23671) 1 0.2613 19.267 0.689
1 1 0 ( 23663) 1 0.3169 66.667 2.476
TNCS ROTATIONAL REFINEMENT #3 OF 5
----------------------------------
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 50 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-181672.873 -169440.275 12232.598
Ncs Translation Vector = 0.5578 -0.0502 0.4483
Rotational Deviation of NCS related structure = 9.1661 16.7963 -13.3139
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0073
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169440.275 -169440.269 0.006
Ncs Translation Vector = 0.5578 -0.0503 0.4482
Rotational Deviation of NCS related structure = 9.1661 16.7963 -13.3139
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0116
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169440.269 -169440.152 0.117
Ncs Translation Vector = 0.5573 -0.0566 0.4465
Rotational Deviation of NCS related structure = 9.1662 16.7964 -13.3137
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0736
TNCS ROTATIONAL REFINEMENT #3 OF 5
----------------------------------
Initial Parameters
------------------
Ncs Translation Vector = 0.4928 -0.0072 0.4944
Rotational Deviation of NCS related structure = 0.2328 0.7568 -0.4399
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9984 - 0.2835
Max. Min. Mean
ncs-epsn factor : 1.9983 0.0017 1.0007
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.9983 17.212 0.671
-1 -1 3 ( 23639) 1 1.9982 84.053 8.529
0 -2 2 ( 23644) 1 1.9981 272.451 21.485
0 -1 2 ( 23670) 1 1.9980 18.890 0.789
1 -2 1 ( 23666) 1 1.9980 26.783 0.916
-1 -2 3 ( 23597) 1 1.9979 81.629 2.798
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0017 11.818 0.408
0 -2 3 ( 23633) 1 0.0018 80.559 5.964
1 -1 0 ( 23680) 1 0.0018 4.474 0.307
-1 -1 2 ( 23661) 1 0.0018 34.110 1.126
-1 0 2 ( 23669) 1 0.0021 51.481 2.901
-2 0 3 ( 23629) 1 0.0022 92.446 5.848
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start -181672.873
Max. Min. Mean
ncs-epsn factor : 1.9605 0.0123 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9605 272.451 21.485
-1 0 1 ( 23676) 1 1.9103 17.212 0.671
-1 -2 3 ( 23597) 1 1.8939 81.629 2.798
-1 -1 1 ( 23668) 1 1.8923 66.635 2.517
-2 -1 2 ( 23615) 1 1.8896 16.473 0.556
-1 -3 3 ( 23504) 1 1.8753 125.160 4.563
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0123 11.818 0.408
-1 -2 2 ( 23618) 1 0.0886 7.721 0.407
-1 -1 2 ( 23661) 1 0.0892 34.110 1.126
1 -1 0 ( 23680) 1 0.1077 4.474 0.307
-2 -2 3 ( 23529) 1 0.1196 63.836 1.702
0 -3 3 ( 23569) 1 0.1216 55.829 1.363
#1 -169528.516 12144.357 12144.357
Max. Min. Mean
ncs-epsn factor : 1.9602 0.0124 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9602 272.451 21.485
-1 0 1 ( 23676) 1 1.9097 17.212 0.671
-1 -2 3 ( 23597) 1 1.8931 81.629 2.798
-1 -1 1 ( 23668) 1 1.8916 66.635 2.517
-2 -1 2 ( 23615) 1 1.8889 16.473 0.556
-1 -3 3 ( 23504) 1 1.8746 125.160 4.563
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0124 11.818 0.408
-1 -2 2 ( 23618) 1 0.0892 7.721 0.407
-1 -1 2 ( 23661) 1 0.0898 34.110 1.126
1 -1 0 ( 23680) 1 0.1085 4.474 0.307
-2 -2 3 ( 23529) 1 0.1202 63.836 1.702
0 -3 3 ( 23569) 1 0.1223 55.829 1.363
#2 -169527.398 12145.475 1.118
Max. Min. Mean
ncs-epsn factor : 1.9569 0.0133 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9569 272.451 21.485
-1 0 1 ( 23676) 1 1.9036 17.212 0.671
-1 -2 3 ( 23597) 1 1.8869 81.629 2.798
-1 -1 1 ( 23668) 1 1.8844 66.635 2.517
-2 -1 2 ( 23615) 1 1.8820 16.473 0.556
-1 -3 3 ( 23504) 1 1.8669 125.160 4.563
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0133 11.818 0.408
-1 -1 2 ( 23661) 1 0.0952 34.110 1.126
-1 -2 2 ( 23618) 1 0.0959 7.721 0.407
1 -1 0 ( 23680) 1 0.1167 4.474 0.307
-2 -2 3 ( 23529) 1 0.1254 63.836 1.702
0 -3 3 ( 23569) 1 0.1295 55.829 1.363
#3 -169520.391 12152.483 7.008
Max. Min. Mean
ncs-epsn factor : 1.9219 0.0227 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9219 272.451 21.485
-1 0 1 ( 23676) 1 1.8465 17.212 0.671
-1 -2 3 ( 23597) 1 1.8271 81.629 2.798
-2 -1 2 ( 23615) 1 1.8197 16.473 0.556
-1 -1 1 ( 23668) 1 1.8160 66.635 2.517
-2 -3 4 ( 23362) 1 1.8040 92.091 2.174
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0227 11.818 0.408
-1 -1 2 ( 23661) 1 0.1461 34.110 1.126
-1 -2 2 ( 23618) 1 0.1619 7.721 0.407
-2 -2 3 ( 23529) 1 0.1724 63.836 1.702
1 -1 0 ( 23680) 1 0.1948 4.474 0.307
0 -3 3 ( 23569) 1 0.2041 55.829 1.363
#4 -169501.113 12171.760 19.277
Max. Min. Mean
ncs-epsn factor : 1.9218 0.0228 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9218 272.451 21.485
-1 0 1 ( 23676) 1 1.8464 17.212 0.671
-1 -2 3 ( 23597) 1 1.8268 81.629 2.798
-2 -1 2 ( 23615) 1 1.8197 16.473 0.556
-1 -1 1 ( 23668) 1 1.8157 66.635 2.517
-2 -3 4 ( 23362) 1 1.8037 92.091 2.174
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0228 11.818 0.408
-1 -1 2 ( 23661) 1 0.1463 34.110 1.126
-1 -2 2 ( 23618) 1 0.1622 7.721 0.407
-2 -2 3 ( 23529) 1 0.1725 63.836 1.702
1 -1 0 ( 23680) 1 0.1950 4.474 0.307
0 -3 3 ( 23569) 1 0.2045 55.829 1.363
#5 -169501.100 12171.773 0.013
Max. Min. Mean
ncs-epsn factor : 1.9296 0.0192 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9296 272.451 21.485
-1 0 1 ( 23676) 1 1.8485 17.212 0.671
-2 -1 2 ( 23615) 1 1.8315 16.473 0.556
-1 -2 3 ( 23597) 1 1.8308 81.629 2.798
-1 -1 1 ( 23668) 1 1.8245 66.635 2.517
-2 -3 4 ( 23362) 1 1.8199 92.091 2.174
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0192 11.818 0.408
-1 -1 2 ( 23661) 1 0.1445 34.110 1.126
-1 -2 2 ( 23618) 1 0.1470 7.721 0.407
-2 -2 3 ( 23529) 1 0.1636 63.836 1.702
1 -1 0 ( 23680) 1 0.1899 4.474 0.307
0 -3 3 ( 23569) 1 0.1980 55.829 1.363
#6 -169495.037 12177.836 6.063
Max. Min. Mean
ncs-epsn factor : 1.9305 0.0188 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9305 272.451 21.485
-1 0 1 ( 23676) 1 1.8487 17.212 0.671
-2 -1 2 ( 23615) 1 1.8329 16.473 0.556
-1 -2 3 ( 23597) 1 1.8311 81.629 2.798
-1 -1 1 ( 23668) 1 1.8256 66.635 2.517
-2 -3 4 ( 23362) 1 1.8217 92.091 2.174
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0188 11.818 0.408
-1 -1 2 ( 23661) 1 0.1444 34.110 1.126
-1 -2 2 ( 23618) 1 0.1452 7.721 0.407
-2 -2 3 ( 23529) 1 0.1627 63.836 1.702
1 -1 0 ( 23680) 1 0.1894 4.474 0.307
0 -3 3 ( 23569) 1 0.1974 55.829 1.363
#7 -169495.016 12177.858 0.021
Max. Min. Mean
ncs-epsn factor : 1.9304 0.0189 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9304 272.451 21.485
-1 -1 1 ( 23668) 1 1.8919 66.635 2.517
-1 -3 3 ( 23504) 1 1.8438 125.160 4.563
-2 -1 2 ( 23615) 1 1.7845 16.473 0.556
1 -1 1 ( 23675) 1 1.7685 35.124 1.669
-1 0 1 ( 23676) 1 1.7569 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0189 11.818 0.408
-1 -2 2 ( 23618) 1 0.0905 7.721 0.407
1 0 0 ( 23679) 1 0.1565 33.026 1.590
0 -3 3 ( 23569) 1 0.1980 55.829 1.363
-2 -2 3 ( 23529) 1 0.2338 63.836 1.702
-1 -4 4 ( 23308) 1 0.2353 70.421 1.449
#8 -169491.799 12181.074 3.216
Max. Min. Mean
ncs-epsn factor : 1.9298 0.0195 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9298 272.451 21.485
-1 -1 1 ( 23668) 1 1.9061 66.635 2.517
-1 -3 3 ( 23504) 1 1.8492 125.160 4.563
1 -1 1 ( 23675) 1 1.7884 35.124 1.669
-2 -1 2 ( 23615) 1 1.7435 16.473 0.556
-1 -1 4 ( 23602) 1 1.7320 88.016 6.725
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0195 11.818 0.408
-1 -2 2 ( 23618) 1 0.0802 7.721 0.407
1 0 0 ( 23679) 1 0.1389 33.026 1.590
0 -3 3 ( 23569) 1 0.1988 55.829 1.363
-1 -4 4 ( 23308) 1 0.2360 70.421 1.449
-1 -2 5 ( 23499) 1 0.2607 50.982 1.357
#9 -169490.723 12182.150 1.076
Max. Min. Mean
ncs-epsn factor : 1.9298 0.0195 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9298 272.451 21.485
-1 -1 1 ( 23668) 1 1.9068 66.635 2.517
-1 -3 3 ( 23504) 1 1.8494 125.160 4.563
1 -1 1 ( 23675) 1 1.7894 35.124 1.669
-2 -1 2 ( 23615) 1 1.7409 16.473 0.556
-1 -1 4 ( 23602) 1 1.7330 88.016 6.725
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0195 11.818 0.408
-1 -2 2 ( 23618) 1 0.0797 7.721 0.407
1 0 0 ( 23679) 1 0.1381 33.026 1.590
0 -3 3 ( 23569) 1 0.1988 55.829 1.363
-1 -4 4 ( 23308) 1 0.2361 70.421 1.449
-1 -2 5 ( 23499) 1 0.2599 50.982 1.357
#10 -169490.722 12182.151 0.001
Max. Min. Mean
ncs-epsn factor : 1.9385 0.0177 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -2 2 ( 23644) 1 1.9385 272.451 21.485
-1 -1 1 ( 23668) 1 1.8810 66.635 2.517
-1 -3 3 ( 23504) 1 1.8099 125.160 4.563
1 -1 1 ( 23675) 1 1.7979 35.124 1.669
-1 -2 3 ( 23597) 1 1.7950 81.629 2.798
-2 -1 2 ( 23615) 1 1.7925 16.473 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0177 11.818 0.408
-1 -2 2 ( 23618) 1 0.1165 7.721 0.407
1 0 0 ( 23679) 1 0.1482 33.026 1.590
0 -3 3 ( 23569) 1 0.1811 55.829 1.363
-2 -2 3 ( 23529) 1 0.2055 63.836 1.702
-1 -1 2 ( 23661) 1 0.2133 34.110 1.126
#11 -169487.011 12185.862 3.711
Max. Min. Mean
ncs-epsn factor : 1.9549 0.0294 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.9549 81.629 2.798
0 -2 2 ( 23644) 1 1.9022 272.451 21.485
-2 -1 2 ( 23615) 1 1.8284 16.473 0.556
1 -1 1 ( 23675) 1 1.8229 35.124 1.669
-1 -4 5 ( 23259) 1 1.8207 15.241 0.450
-1 -1 1 ( 23668) 1 1.8195 66.635 2.517
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0294 11.818 0.408
-1 -3 4 ( 23470) 1 0.0965 60.722 1.544
-1 -1 2 ( 23661) 1 0.1035 34.110 1.126
1 0 0 ( 23679) 1 0.1570 33.026 1.590
-2 -2 3 ( 23529) 1 0.1768 63.836 1.702
1 -2 2 ( 23655) 1 0.2379 48.601 1.933
#12 -169478.925 12193.949 8.086
Max. Min. Mean
ncs-epsn factor : 1.9534 0.0336 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.9534 81.629 2.798
0 -2 2 ( 23644) 1 1.8933 272.451 21.485
1 -1 1 ( 23675) 1 1.8281 35.124 1.669
-1 -1 1 ( 23668) 1 1.8259 66.635 2.517
-2 -1 2 ( 23615) 1 1.8234 16.473 0.556
-1 -4 5 ( 23259) 1 1.8102 15.241 0.450
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0336 11.818 0.408
-1 -3 4 ( 23470) 1 0.1055 60.722 1.544
-1 -1 2 ( 23661) 1 0.1093 34.110 1.126
1 0 0 ( 23679) 1 0.1496 33.026 1.590
-2 -2 3 ( 23529) 1 0.1854 63.836 1.702
1 -2 2 ( 23655) 1 0.2375 48.601 1.933
#13 -169476.193 12196.681 2.732
Max. Min. Mean
ncs-epsn factor : 1.9534 0.0336 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.9534 81.629 2.798
0 -2 2 ( 23644) 1 1.8933 272.451 21.485
1 -1 1 ( 23675) 1 1.8281 35.124 1.669
-1 -1 1 ( 23668) 1 1.8259 66.635 2.517
-2 -1 2 ( 23615) 1 1.8234 16.473 0.556
-1 -4 5 ( 23259) 1 1.8102 15.241 0.450
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0336 11.818 0.408
-1 -3 4 ( 23470) 1 0.1055 60.722 1.544
-1 -1 2 ( 23661) 1 0.1093 34.110 1.126
1 0 0 ( 23679) 1 0.1496 33.026 1.590
-2 -2 3 ( 23529) 1 0.1854 63.836 1.702
1 -2 2 ( 23655) 1 0.2375 48.601 1.933
#14 -169476.193 12196.681 0.000
Max. Min. Mean
ncs-epsn factor : 1.9242 0.0445 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.9242 81.629 2.798
0 -2 2 ( 23644) 1 1.8829 272.451 21.485
-1 -1 1 ( 23668) 1 1.8362 66.635 2.517
1 -1 1 ( 23675) 1 1.8202 35.124 1.669
-2 -1 2 ( 23615) 1 1.8045 16.473 0.556
-1 -4 5 ( 23259) 1 1.7876 15.241 0.450
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0445 11.818 0.408
-1 -3 4 ( 23470) 1 0.1270 60.722 1.544
-1 -1 2 ( 23661) 1 0.1388 34.110 1.126
1 0 0 ( 23679) 1 0.1486 33.026 1.590
-2 -2 3 ( 23529) 1 0.1906 63.836 1.702
-1 -2 2 ( 23618) 1 0.2240 7.721 0.407
#15 -169473.783 12199.090 2.409
Max. Min. Mean
ncs-epsn factor : 1.9065 0.0743 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.9065 81.629 2.798
-1 -1 1 ( 23668) 1 1.8309 66.635 2.517
0 -2 2 ( 23644) 1 1.8260 272.451 21.485
1 -1 1 ( 23675) 1 1.8005 35.124 1.669
-2 -1 2 ( 23615) 1 1.7765 16.473 0.556
-2 -3 4 ( 23362) 1 1.7426 92.091 2.174
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0743 11.818 0.408
1 0 0 ( 23679) 1 0.1520 33.026 1.590
-1 -1 2 ( 23661) 1 0.1566 34.110 1.126
-1 -3 4 ( 23470) 1 0.1650 60.722 1.544
-2 -2 3 ( 23529) 1 0.2140 63.836 1.702
-1 -2 2 ( 23618) 1 0.2486 7.721 0.407
#16 -169467.566 12205.307 6.217
Max. Min. Mean
ncs-epsn factor : 1.9065 0.0743 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.9065 81.629 2.798
-1 -1 1 ( 23668) 1 1.8309 66.635 2.517
0 -2 2 ( 23644) 1 1.8260 272.451 21.485
1 -1 1 ( 23675) 1 1.8005 35.124 1.669
-2 -1 2 ( 23615) 1 1.7765 16.473 0.556
-2 -3 4 ( 23362) 1 1.7426 92.091 2.174
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0743 11.818 0.408
1 0 0 ( 23679) 1 0.1520 33.026 1.590
-1 -1 2 ( 23661) 1 0.1566 34.110 1.126
-1 -3 4 ( 23470) 1 0.1650 60.722 1.544
-2 -2 3 ( 23529) 1 0.2140 63.836 1.702
-1 -2 2 ( 23618) 1 0.2486 7.721 0.407
#17 -169467.566 12205.307 0.000
Max. Min. Mean
ncs-epsn factor : 1.9144 0.0823 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.9144 81.629 2.798
-1 -1 1 ( 23668) 1 1.8042 66.635 2.517
0 -2 2 ( 23644) 1 1.7973 272.451 21.485
1 -1 1 ( 23675) 1 1.7935 35.124 1.669
-2 -1 2 ( 23615) 1 1.7647 16.473 0.556
-1 0 1 ( 23676) 1 1.7364 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0823 11.818 0.408
-1 -1 2 ( 23661) 1 0.1372 34.110 1.126
1 0 0 ( 23679) 1 0.1618 33.026 1.590
-1 -3 4 ( 23470) 1 0.1892 60.722 1.544
0 -2 3 ( 23633) 1 0.2223 80.559 5.964
-2 -2 3 ( 23529) 1 0.2505 63.836 1.702
#18 -169464.552 12208.322 3.014
Max. Min. Mean
ncs-epsn factor : 1.9144 0.0823 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.9144 81.629 2.798
-1 -1 1 ( 23668) 1 1.8042 66.635 2.517
0 -2 2 ( 23644) 1 1.7973 272.451 21.485
1 -1 1 ( 23675) 1 1.7935 35.124 1.669
-2 -1 2 ( 23615) 1 1.7647 16.473 0.556
-1 0 1 ( 23676) 1 1.7364 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0823 11.818 0.408
-1 -1 2 ( 23661) 1 0.1372 34.110 1.126
1 0 0 ( 23679) 1 0.1618 33.026 1.590
-1 -3 4 ( 23470) 1 0.1892 60.722 1.544
0 -2 3 ( 23633) 1 0.2223 80.559 5.964
-2 -2 3 ( 23529) 1 0.2505 63.836 1.702
#19 -169464.552 12208.322 0.000
Max. Min. Mean
ncs-epsn factor : 1.8922 0.0948 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.8922 81.629 2.798
-1 -1 1 ( 23668) 1 1.7971 66.635 2.517
-2 -1 2 ( 23615) 1 1.7808 16.473 0.556
1 -1 1 ( 23675) 1 1.7739 35.124 1.669
0 -2 2 ( 23644) 1 1.7535 272.451 21.485
-1 0 1 ( 23676) 1 1.7485 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0948 11.818 0.408
-1 -1 2 ( 23661) 1 0.1291 34.110 1.126
1 0 0 ( 23679) 1 0.1641 33.026 1.590
-2 -2 3 ( 23529) 1 0.2568 63.836 1.702
-1 -3 4 ( 23470) 1 0.2591 60.722 1.544
0 -2 3 ( 23633) 1 0.2599 80.559 5.964
#20 -169460.360 12212.514 4.192
Max. Min. Mean
ncs-epsn factor : 1.8922 0.0948 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.8922 81.629 2.798
-1 -1 1 ( 23668) 1 1.7971 66.635 2.517
-2 -1 2 ( 23615) 1 1.7808 16.473 0.556
1 -1 1 ( 23675) 1 1.7739 35.124 1.669
0 -2 2 ( 23644) 1 1.7535 272.451 21.485
-1 0 1 ( 23676) 1 1.7485 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0948 11.818 0.408
-1 -1 2 ( 23661) 1 0.1291 34.110 1.126
1 0 0 ( 23679) 1 0.1641 33.026 1.590
-2 -2 3 ( 23529) 1 0.2568 63.836 1.702
-1 -3 4 ( 23470) 1 0.2591 60.722 1.544
0 -2 3 ( 23633) 1 0.2599 80.559 5.964
#21 -169460.360 12212.514 0.000
Max. Min. Mean
ncs-epsn factor : 1.8936 0.0946 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.8936 81.629 2.798
-1 -1 1 ( 23668) 1 1.7976 66.635 2.517
-2 -1 2 ( 23615) 1 1.7821 16.473 0.556
1 -1 1 ( 23675) 1 1.7739 35.124 1.669
0 -2 2 ( 23644) 1 1.7541 272.451 21.485
-1 0 1 ( 23676) 1 1.7532 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0946 11.818 0.408
-1 -1 2 ( 23661) 1 0.1260 34.110 1.126
1 0 0 ( 23679) 1 0.1640 33.026 1.590
0 -2 3 ( 23633) 1 0.2574 80.559 5.964
-2 -2 3 ( 23529) 1 0.2583 63.836 1.702
-1 -3 4 ( 23470) 1 0.2606 60.722 1.544
#22 -169459.685 12213.188 0.674
Max. Min. Mean
ncs-epsn factor : 1.8824 0.0927 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.8824 81.629 2.798
-1 -1 1 ( 23668) 1 1.8060 66.635 2.517
-2 -1 2 ( 23615) 1 1.7899 16.473 0.556
1 -1 1 ( 23675) 1 1.7887 35.124 1.669
-1 0 1 ( 23676) 1 1.7775 17.212 0.671
0 -2 2 ( 23644) 1 1.7606 272.451 21.485
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0927 11.818 0.408
-1 -1 2 ( 23661) 1 0.1202 34.110 1.126
1 0 0 ( 23679) 1 0.1537 33.026 1.590
0 -2 3 ( 23633) 1 0.2481 80.559 5.964
-2 -2 3 ( 23529) 1 0.2762 63.836 1.702
-1 -3 4 ( 23470) 1 0.2891 60.722 1.544
#23 -169458.612 12214.261 1.073
Max. Min. Mean
ncs-epsn factor : 1.8786 0.0918 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.8786 81.629 2.798
-1 -1 1 ( 23668) 1 1.8098 66.635 2.517
1 -1 1 ( 23675) 1 1.7925 35.124 1.669
-2 -1 2 ( 23615) 1 1.7912 16.473 0.556
-1 0 1 ( 23676) 1 1.7852 17.212 0.671
0 -2 2 ( 23644) 1 1.7637 272.451 21.485
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0918 11.818 0.408
-1 -1 2 ( 23661) 1 0.1189 34.110 1.126
1 0 0 ( 23679) 1 0.1506 33.026 1.590
0 -2 3 ( 23633) 1 0.2458 80.559 5.964
-2 -2 3 ( 23529) 1 0.2824 63.836 1.702
-1 -3 4 ( 23470) 1 0.2979 60.722 1.544
#24 -169458.458 12214.416 0.155
Max. Min. Mean
ncs-epsn factor : 1.8472 0.0916 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.8472 81.629 2.798
-1 -1 1 ( 23668) 1 1.8103 66.635 2.517
1 -1 1 ( 23675) 1 1.7841 35.124 1.669
-1 0 1 ( 23676) 1 1.7691 17.212 0.671
0 -2 2 ( 23644) 1 1.7641 272.451 21.485
-2 -1 2 ( 23615) 1 1.7528 16.473 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0916 11.818 0.408
-1 -1 2 ( 23661) 1 0.1438 34.110 1.126
1 0 0 ( 23679) 1 0.1550 33.026 1.590
0 -2 3 ( 23633) 1 0.2698 80.559 5.964
-3 -2 7 ( 23065) 1 0.3044 71.466 1.662
-1 -2 2 ( 23618) 1 0.3100 7.721 0.407
#25 -169455.971 12216.902 2.486
Max. Min. Mean
ncs-epsn factor : 1.8263 0.1028 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.8263 81.629 2.798
-1 -1 1 ( 23668) 1 1.7756 66.635 2.517
-1 0 1 ( 23676) 1 1.7709 17.212 0.671
0 -1 2 ( 23670) 1 1.7652 18.890 0.789
1 -1 1 ( 23675) 1 1.7601 35.124 1.669
0 -2 2 ( 23644) 1 1.7258 272.451 21.485
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1028 11.818 0.408
-1 -1 2 ( 23661) 1 0.1426 34.110 1.126
1 0 0 ( 23679) 1 0.1753 33.026 1.590
0 -2 3 ( 23633) 1 0.2676 80.559 5.964
0 0 1 ( 23681) 1 0.3124 106.762 36.855
-3 -2 7 ( 23065) 1 0.3270 71.466 1.662
#26 -169453.301 12219.572 2.671
Max. Min. Mean
ncs-epsn factor : 1.8138 0.1083 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.8138 81.629 2.798
0 -1 2 ( 23670) 1 1.7725 18.890 0.789
-1 0 1 ( 23676) 1 1.7712 17.212 0.671
-1 -1 1 ( 23668) 1 1.7590 66.635 2.517
1 -1 1 ( 23675) 1 1.7486 35.124 1.669
0 -2 2 ( 23644) 1 1.7071 272.451 21.485
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1083 11.818 0.408
-1 -1 2 ( 23661) 1 0.1435 34.110 1.126
1 0 0 ( 23679) 1 0.1850 33.026 1.590
0 -2 3 ( 23633) 1 0.2690 80.559 5.964
0 0 1 ( 23681) 1 0.3067 106.762 36.855
-3 -3 9 ( 22531) 1 0.3384 31.390 0.612
#27 -169452.927 12219.946 0.374
Max. Min. Mean
ncs-epsn factor : 1.8088 0.1068 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.8088 81.629 2.798
-1 0 1 ( 23676) 1 1.7691 17.212 0.671
0 -1 2 ( 23670) 1 1.7686 18.890 0.789
-1 -1 1 ( 23668) 1 1.7629 66.635 2.517
1 -1 1 ( 23675) 1 1.7487 35.124 1.669
0 -2 2 ( 23644) 1 1.7120 272.451 21.485
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1068 11.818 0.408
-1 -1 2 ( 23661) 1 0.1488 34.110 1.126
1 0 0 ( 23679) 1 0.1843 33.026 1.590
0 -2 3 ( 23633) 1 0.2745 80.559 5.964
0 0 1 ( 23681) 1 0.3056 106.762 36.855
-3 -2 7 ( 23065) 1 0.3464 71.466 1.662
#28 -169451.543 12221.331 1.385
Max. Min. Mean
ncs-epsn factor : 1.8068 0.1058 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.8068 81.629 2.798
-1 0 1 ( 23676) 1 1.7716 17.212 0.671
0 -1 2 ( 23670) 1 1.7696 18.890 0.789
-1 -1 1 ( 23668) 1 1.7654 66.635 2.517
1 -1 1 ( 23675) 1 1.7487 35.124 1.669
0 -2 2 ( 23644) 1 1.7153 272.451 21.485
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1058 11.818 0.408
-1 -1 2 ( 23661) 1 0.1495 34.110 1.126
1 0 0 ( 23679) 1 0.1839 33.026 1.590
0 -2 3 ( 23633) 1 0.2760 80.559 5.964
0 0 1 ( 23681) 1 0.3001 106.762 36.855
-3 -2 7 ( 23065) 1 0.3543 71.466 1.662
#29 -169451.086 12221.787 0.456
Max. Min. Mean
ncs-epsn factor : 1.7839 0.1005 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -2 3 ( 23597) 1 1.7839 81.629 2.798
-1 -1 1 ( 23668) 1 1.7812 66.635 2.517
-1 0 1 ( 23676) 1 1.7738 17.212 0.671
0 -1 2 ( 23670) 1 1.7666 18.890 0.789
1 -1 1 ( 23675) 1 1.7488 35.124 1.669
0 -2 2 ( 23644) 1 1.7329 272.451 21.485
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1005 11.818 0.408
-1 -1 2 ( 23661) 1 0.1663 34.110 1.126
1 0 0 ( 23679) 1 0.1805 33.026 1.590
0 0 1 ( 23681) 1 0.2770 106.762 36.855
0 -2 3 ( 23633) 1 0.2934 80.559 5.964
-1 -2 2 ( 23618) 1 0.3542 7.721 0.407
#30 -169449.595 12223.279 1.491
Max. Min. Mean
ncs-epsn factor : 1.7927 0.0966 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -1 1 ( 23668) 1 1.7927 66.635 2.517
-1 0 1 ( 23676) 1 1.7771 17.212 0.671
0 -1 2 ( 23670) 1 1.7647 18.890 0.789
-1 -2 3 ( 23597) 1 1.7508 81.629 2.798
1 -1 1 ( 23675) 1 1.7490 35.124 1.669
0 -2 2 ( 23644) 1 1.7449 272.451 21.485
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0966 11.818 0.408
1 0 0 ( 23679) 1 0.1777 33.026 1.590
-1 -1 2 ( 23661) 1 0.1863 34.110 1.126
0 0 1 ( 23681) 1 0.2505 106.762 36.855
0 -2 3 ( 23633) 1 0.3142 80.559 5.964
-1 -2 2 ( 23618) 1 0.3318 7.721 0.407
#31 -169448.944 12223.929 0.651
Max. Min. Mean
ncs-epsn factor : 1.8049 0.0860 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -1 1 ( 23668) 1 1.8049 66.635 2.517
-1 0 1 ( 23676) 1 1.7930 17.212 0.671
0 -1 2 ( 23670) 1 1.7898 18.890 0.789
1 -1 1 ( 23675) 1 1.7570 35.124 1.669
0 -2 2 ( 23644) 1 1.7556 272.451 21.485
-1 -2 3 ( 23597) 1 1.7448 81.629 2.798
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0860 11.818 0.408
1 0 0 ( 23679) 1 0.1677 33.026 1.590
-1 -1 2 ( 23661) 1 0.1823 34.110 1.126
0 0 1 ( 23681) 1 0.2114 106.762 36.855
0 -2 3 ( 23633) 1 0.3029 80.559 5.964
-1 -2 2 ( 23618) 1 0.3181 7.721 0.407
#32 -169447.480 12225.394 1.464
Max. Min. Mean
ncs-epsn factor : 1.8018 0.0860 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -1 1 ( 23668) 1 1.8018 66.635 2.517
0 -1 2 ( 23670) 1 1.7951 18.890 0.789
-1 0 1 ( 23676) 1 1.7803 17.212 0.671
1 -1 1 ( 23675) 1 1.7560 35.124 1.669
0 -2 2 ( 23644) 1 1.7557 272.451 21.485
0 1 0 ( 23678) 1 1.7301 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0860 11.818 0.408
1 0 0 ( 23679) 1 0.1699 33.026 1.590
0 0 1 ( 23681) 1 0.1889 106.762 36.855
-1 -1 2 ( 23661) 1 0.2139 34.110 1.126
0 -2 3 ( 23633) 1 0.3132 80.559 5.964
1 -1 0 ( 23680) 1 0.3174 4.474 0.307
#33 -169445.918 12226.955 1.562
Max. Min. Mean
ncs-epsn factor : 1.8112 0.0892 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8112 18.890 0.789
-1 -1 1 ( 23668) 1 1.7873 66.635 2.517
-1 0 1 ( 23676) 1 1.7636 17.212 0.671
0 1 0 ( 23678) 1 1.7539 12.184 0.505
0 -2 2 ( 23644) 1 1.7521 272.451 21.485
1 -1 1 ( 23675) 1 1.7487 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0892 11.818 0.408
0 0 1 ( 23681) 1 0.1671 106.762 36.855
1 0 0 ( 23679) 1 0.1810 33.026 1.590
-1 -1 2 ( 23661) 1 0.2399 34.110 1.126
0 -2 3 ( 23633) 1 0.3045 80.559 5.964
1 -1 0 ( 23680) 1 0.3247 4.474 0.307
#34 -169444.623 12228.250 1.295
Max. Min. Mean
ncs-epsn factor : 1.8225 0.0934 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8225 18.890 0.789
0 1 0 ( 23678) 1 1.7675 12.184 0.505
-1 -1 1 ( 23668) 1 1.7646 66.635 2.517
0 -2 2 ( 23644) 1 1.7477 272.451 21.485
-1 0 1 ( 23676) 1 1.7392 17.212 0.671
1 -1 1 ( 23675) 1 1.7356 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0934 11.818 0.408
0 0 1 ( 23681) 1 0.1534 106.762 36.855
1 0 0 ( 23679) 1 0.1996 33.026 1.590
-1 -1 2 ( 23661) 1 0.2716 34.110 1.126
0 -2 3 ( 23633) 1 0.2972 80.559 5.964
1 -1 0 ( 23680) 1 0.3405 4.474 0.307
#35 -169443.864 12229.009 0.759
Max. Min. Mean
ncs-epsn factor : 1.8407 0.0963 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8407 18.890 0.789
0 1 0 ( 23678) 1 1.7731 12.184 0.505
0 -2 2 ( 23644) 1 1.7466 272.451 21.485
-1 -1 1 ( 23668) 1 1.7423 66.635 2.517
-1 0 1 ( 23676) 1 1.7138 17.212 0.671
1 -1 1 ( 23675) 1 1.7131 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0963 11.818 0.408
0 0 1 ( 23681) 1 0.1415 106.762 36.855
1 0 0 ( 23679) 1 0.2240 33.026 1.590
0 -2 3 ( 23633) 1 0.2749 80.559 5.964
-1 -1 2 ( 23661) 1 0.2902 34.110 1.126
1 -1 0 ( 23680) 1 0.3680 4.474 0.307
#36 -169443.490 12229.384 0.374
Max. Min. Mean
ncs-epsn factor : 1.8442 0.0962 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8442 18.890 0.789
0 1 0 ( 23678) 1 1.7747 12.184 0.505
0 -2 2 ( 23644) 1 1.7468 272.451 21.485
-1 -1 1 ( 23668) 1 1.7381 66.635 2.517
-1 0 1 ( 23676) 1 1.7096 17.212 0.671
1 -1 1 ( 23675) 1 1.7087 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0962 11.818 0.408
0 0 1 ( 23681) 1 0.1389 106.762 36.855
1 0 0 ( 23679) 1 0.2286 33.026 1.590
0 -2 3 ( 23633) 1 0.2710 80.559 5.964
-1 -1 2 ( 23661) 1 0.2933 34.110 1.126
1 -1 0 ( 23680) 1 0.3726 4.474 0.307
#37 -169443.476 12229.397 0.014
Max. Min. Mean
ncs-epsn factor : 1.8455 0.0938 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8455 18.890 0.789
0 1 0 ( 23678) 1 1.7785 12.184 0.505
0 -2 2 ( 23644) 1 1.7554 272.451 21.485
-1 -1 1 ( 23668) 1 1.7471 66.635 2.517
1 -1 1 ( 23675) 1 1.7122 35.124 1.669
-1 0 1 ( 23676) 1 1.7112 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0938 11.818 0.408
0 0 1 ( 23681) 1 0.1386 106.762 36.855
1 0 0 ( 23679) 1 0.2243 33.026 1.590
0 -2 3 ( 23633) 1 0.2648 80.559 5.964
-1 -1 2 ( 23661) 1 0.2880 34.110 1.126
-1 -2 2 ( 23618) 1 0.3658 7.721 0.407
#38 -169442.905 12229.968 0.571
Max. Min. Mean
ncs-epsn factor : 1.8458 0.0931 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8458 18.890 0.789
0 1 0 ( 23678) 1 1.7795 12.184 0.505
0 -2 2 ( 23644) 1 1.7577 272.451 21.485
-1 -1 1 ( 23668) 1 1.7495 66.635 2.517
1 -1 1 ( 23675) 1 1.7131 35.124 1.669
-1 0 1 ( 23676) 1 1.7117 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0931 11.818 0.408
0 0 1 ( 23681) 1 0.1385 106.762 36.855
1 0 0 ( 23679) 1 0.2232 33.026 1.590
0 -2 3 ( 23633) 1 0.2632 80.559 5.964
-1 -1 2 ( 23661) 1 0.2866 34.110 1.126
-1 -2 2 ( 23618) 1 0.3615 7.721 0.407
#39 -169442.891 12229.982 0.014
Max. Min. Mean
ncs-epsn factor : 1.8431 0.0944 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8431 18.890 0.789
0 1 0 ( 23678) 1 1.7801 12.184 0.505
0 -2 2 ( 23644) 1 1.7531 272.451 21.485
-1 -1 1 ( 23668) 1 1.7529 66.635 2.517
-1 0 1 ( 23676) 1 1.7137 17.212 0.671
1 -1 1 ( 23675) 1 1.7132 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0944 11.818 0.408
0 0 1 ( 23681) 1 0.1383 106.762 36.855
1 0 0 ( 23679) 1 0.2202 33.026 1.590
0 -2 3 ( 23633) 1 0.2705 80.559 5.964
-1 -1 2 ( 23661) 1 0.2853 34.110 1.126
-1 -2 2 ( 23618) 1 0.3599 7.721 0.407
#40 -169442.374 12230.499 0.517
Max. Min. Mean
ncs-epsn factor : 1.8431 0.0944 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8431 18.890 0.789
0 1 0 ( 23678) 1 1.7801 12.184 0.505
0 -2 2 ( 23644) 1 1.7531 272.451 21.485
-1 -1 1 ( 23668) 1 1.7529 66.635 2.517
-1 0 1 ( 23676) 1 1.7137 17.212 0.671
1 -1 1 ( 23675) 1 1.7132 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0944 11.818 0.408
0 0 1 ( 23681) 1 0.1383 106.762 36.855
1 0 0 ( 23679) 1 0.2202 33.026 1.590
0 -2 3 ( 23633) 1 0.2705 80.559 5.964
-1 -1 2 ( 23661) 1 0.2853 34.110 1.126
-1 -2 2 ( 23618) 1 0.3599 7.721 0.407
#41 -169442.374 12230.499 0.000
Max. Min. Mean
ncs-epsn factor : 1.8407 0.0917 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8407 18.890 0.789
0 1 0 ( 23678) 1 1.7905 12.184 0.505
-1 -1 1 ( 23668) 1 1.7663 66.635 2.517
0 -2 2 ( 23644) 1 1.7629 272.451 21.485
1 -1 1 ( 23675) 1 1.7237 35.124 1.669
-1 0 1 ( 23676) 1 1.7149 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0917 11.818 0.408
0 0 1 ( 23681) 1 0.1366 106.762 36.855
1 0 0 ( 23679) 1 0.2103 33.026 1.590
0 -2 3 ( 23633) 1 0.2715 80.559 5.964
-1 -1 2 ( 23661) 1 0.2868 34.110 1.126
-1 -2 2 ( 23618) 1 0.3403 7.721 0.407
#42 -169441.711 12231.163 0.663
Max. Min. Mean
ncs-epsn factor : 1.8394 0.0903 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8394 18.890 0.789
0 1 0 ( 23678) 1 1.7958 12.184 0.505
-1 -1 1 ( 23668) 1 1.7730 66.635 2.517
0 -2 2 ( 23644) 1 1.7677 272.451 21.485
1 -1 1 ( 23675) 1 1.7292 35.124 1.669
-1 0 1 ( 23676) 1 1.7153 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0903 11.818 0.408
0 0 1 ( 23681) 1 0.1357 106.762 36.855
1 0 0 ( 23679) 1 0.2052 33.026 1.590
0 -2 3 ( 23633) 1 0.2723 80.559 5.964
-1 -1 2 ( 23661) 1 0.2879 34.110 1.126
-1 -2 2 ( 23618) 1 0.3306 7.721 0.407
#43 -169441.633 12231.240 0.078
Max. Min. Mean
ncs-epsn factor : 1.8446 0.0901 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8446 18.890 0.789
0 1 0 ( 23678) 1 1.7946 12.184 0.505
-1 -1 1 ( 23668) 1 1.7787 66.635 2.517
0 -2 2 ( 23644) 1 1.7682 272.451 21.485
1 -1 1 ( 23675) 1 1.7302 35.124 1.669
-1 0 1 ( 23676) 1 1.7210 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0901 11.818 0.408
0 0 1 ( 23681) 1 0.1339 106.762 36.855
1 0 0 ( 23679) 1 0.2019 33.026 1.590
0 -2 3 ( 23633) 1 0.2645 80.559 5.964
-1 -1 2 ( 23661) 1 0.2760 34.110 1.126
-1 -2 2 ( 23618) 1 0.3231 7.721 0.407
#44 -169441.185 12231.689 0.448
Max. Min. Mean
ncs-epsn factor : 1.8440 0.0901 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8440 18.890 0.789
0 1 0 ( 23678) 1 1.7961 12.184 0.505
-1 -1 1 ( 23668) 1 1.7775 66.635 2.517
0 -2 2 ( 23644) 1 1.7685 272.451 21.485
1 -1 1 ( 23675) 1 1.7323 35.124 1.669
-1 0 1 ( 23676) 1 1.7186 17.212 0.671
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0901 11.818 0.408
0 0 1 ( 23681) 1 0.1335 106.762 36.855
1 0 0 ( 23679) 1 0.2014 33.026 1.590
0 -2 3 ( 23633) 1 0.2658 80.559 5.964
-1 -1 2 ( 23661) 1 0.2810 34.110 1.126
-1 -2 2 ( 23618) 1 0.3256 7.721 0.407
#45 -169440.915 12231.958 0.270
Max. Min. Mean
ncs-epsn factor : 1.8447 0.0892 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8447 18.890 0.789
0 1 0 ( 23678) 1 1.8007 12.184 0.505
-1 -1 1 ( 23668) 1 1.7791 66.635 2.517
0 -2 2 ( 23644) 1 1.7717 272.451 21.485
1 -1 1 ( 23675) 1 1.7392 35.124 1.669
1 0 1 ( 23673) 1 1.7169 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0892 11.818 0.408
0 0 1 ( 23681) 1 0.1316 106.762 36.855
1 0 0 ( 23679) 1 0.1978 33.026 1.590
0 -2 3 ( 23633) 1 0.2647 80.559 5.964
-1 -1 2 ( 23661) 1 0.2883 34.110 1.126
-1 -2 2 ( 23618) 1 0.3244 7.721 0.407
#46 -169440.548 12232.325 0.367
Max. Min. Mean
ncs-epsn factor : 1.8447 0.0891 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8447 18.890 0.789
0 1 0 ( 23678) 1 1.8009 12.184 0.505
-1 -1 1 ( 23668) 1 1.7792 66.635 2.517
0 -2 2 ( 23644) 1 1.7718 272.451 21.485
1 -1 1 ( 23675) 1 1.7395 35.124 1.669
1 0 1 ( 23673) 1 1.7174 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0891 11.818 0.408
0 0 1 ( 23681) 1 0.1315 106.762 36.855
1 0 0 ( 23679) 1 0.1976 33.026 1.590
0 -2 3 ( 23633) 1 0.2647 80.559 5.964
-1 -1 2 ( 23661) 1 0.2886 34.110 1.126
1 1 0 ( 23663) 1 0.3240 66.667 2.476
#47 -169440.548 12232.326 0.000
Max. Min. Mean
ncs-epsn factor : 1.8480 0.0885 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8480 18.890 0.789
0 1 0 ( 23678) 1 1.8024 12.184 0.505
-1 -1 1 ( 23668) 1 1.7915 66.635 2.517
0 -2 2 ( 23644) 1 1.7741 272.451 21.485
1 -1 1 ( 23675) 1 1.7422 35.124 1.669
1 0 1 ( 23673) 1 1.7266 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0885 11.818 0.408
0 0 1 ( 23681) 1 0.1297 106.762 36.855
1 0 0 ( 23679) 1 0.1905 33.026 1.590
0 -2 3 ( 23633) 1 0.2595 80.559 5.964
-1 -1 2 ( 23661) 1 0.2741 34.110 1.126
-1 -2 2 ( 23618) 1 0.3076 7.721 0.407
#48 -169440.298 12232.575 0.250
Max. Min. Mean
ncs-epsn factor : 1.8469 0.0887 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8469 18.890 0.789
0 1 0 ( 23678) 1 1.8019 12.184 0.505
-1 -1 1 ( 23668) 1 1.7868 66.635 2.517
0 -2 2 ( 23644) 1 1.7732 272.451 21.485
1 -1 1 ( 23675) 1 1.7414 35.124 1.669
1 0 1 ( 23673) 1 1.7234 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0887 11.818 0.408
0 0 1 ( 23681) 1 0.1303 106.762 36.855
1 0 0 ( 23679) 1 0.1931 33.026 1.590
0 -2 3 ( 23633) 1 0.2614 80.559 5.964
-1 -1 2 ( 23661) 1 0.2798 34.110 1.126
-1 -2 2 ( 23618) 1 0.3141 7.721 0.407
#49 -169440.279 12232.595 0.019
Max. Min. Mean
ncs-epsn factor : 1.8468 0.0887 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8468 18.890 0.789
0 1 0 ( 23678) 1 1.8019 12.184 0.505
-1 -1 1 ( 23668) 1 1.7867 66.635 2.517
0 -2 2 ( 23644) 1 1.7732 272.451 21.485
1 -1 1 ( 23675) 1 1.7414 35.124 1.669
1 0 1 ( 23673) 1 1.7234 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0887 11.818 0.408
0 0 1 ( 23681) 1 0.1304 106.762 36.855
1 0 0 ( 23679) 1 0.1931 33.026 1.590
0 -2 3 ( 23633) 1 0.2615 80.559 5.964
-1 -1 2 ( 23661) 1 0.2800 34.110 1.126
-1 -2 2 ( 23618) 1 0.3142 7.721 0.407
#50 -169440.275 12232.598 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 50 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-181672.873 -169440.275 12232.598
Ncs Translation Vector = 0.5578 -0.0502 0.4483
Rotational Deviation of NCS related structure = 9.1661 16.7963 -13.3139
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0073
Max. Min. Mean
ncs-epsn factor : 1.8468 0.0887 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8468 18.890 0.789
0 1 0 ( 23678) 1 1.8019 12.184 0.505
-1 -1 1 ( 23668) 1 1.7867 66.635 2.517
0 -2 2 ( 23644) 1 1.7732 272.451 21.485
1 -1 1 ( 23675) 1 1.7414 35.124 1.669
1 0 1 ( 23673) 1 1.7234 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0887 11.818 0.408
0 0 1 ( 23681) 1 0.1304 106.762 36.855
1 0 0 ( 23679) 1 0.1931 33.026 1.590
0 -2 3 ( 23633) 1 0.2615 80.559 5.964
-1 -1 2 ( 23661) 1 0.2800 34.110 1.126
-1 -2 2 ( 23618) 1 0.3142 7.721 0.407
Performing Minimization...
Optimization statistics macrocycle #2
Cycle end-this-cycle change-from-start change-from-last
start -169440.275
Max. Min. Mean
ncs-epsn factor : 1.8467 0.0887 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8467 18.890 0.789
0 1 0 ( 23678) 1 1.8017 12.184 0.505
-1 -1 1 ( 23668) 1 1.7868 66.635 2.517
0 -2 2 ( 23644) 1 1.7732 272.451 21.485
1 -1 1 ( 23675) 1 1.7413 35.124 1.669
1 0 1 ( 23673) 1 1.7234 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0887 11.818 0.408
0 0 1 ( 23681) 1 0.1305 106.762 36.855
1 0 0 ( 23679) 1 0.1932 33.026 1.590
0 -2 3 ( 23633) 1 0.2614 80.559 5.964
-1 -1 2 ( 23661) 1 0.2800 34.110 1.126
-1 -2 2 ( 23618) 1 0.3140 7.721 0.407
#1 -169440.269 0.006 0.006
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169440.275 -169440.269 0.006
Ncs Translation Vector = 0.5578 -0.0503 0.4482
Rotational Deviation of NCS related structure = 9.1661 16.7963 -13.3139
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0116
Max. Min. Mean
ncs-epsn factor : 1.8467 0.0887 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8467 18.890 0.789
0 1 0 ( 23678) 1 1.8017 12.184 0.505
-1 -1 1 ( 23668) 1 1.7868 66.635 2.517
0 -2 2 ( 23644) 1 1.7732 272.451 21.485
1 -1 1 ( 23675) 1 1.7413 35.124 1.669
1 0 1 ( 23673) 1 1.7234 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0887 11.818 0.408
0 0 1 ( 23681) 1 0.1305 106.762 36.855
1 0 0 ( 23679) 1 0.1932 33.026 1.590
0 -2 3 ( 23633) 1 0.2614 80.559 5.964
-1 -1 2 ( 23661) 1 0.2800 34.110 1.126
-1 -2 2 ( 23618) 1 0.3140 7.721 0.407
Performing Minimization...
Optimization statistics macrocycle #3
Cycle end-this-cycle change-from-start change-from-last
start -169440.269
Max. Min. Mean
ncs-epsn factor : 1.8519 0.0889 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8519 18.890 0.789
-1 -1 1 ( 23668) 1 1.7963 66.635 2.517
0 1 0 ( 23678) 1 1.7906 12.184 0.505
0 -2 2 ( 23644) 1 1.7728 272.451 21.485
1 -1 1 ( 23675) 1 1.7341 35.124 1.669
1 0 1 ( 23673) 1 1.7237 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0889 11.818 0.408
0 0 1 ( 23681) 1 0.1337 106.762 36.855
1 0 0 ( 23679) 1 0.1922 33.026 1.590
0 -2 3 ( 23633) 1 0.2498 80.559 5.964
-1 -1 2 ( 23661) 1 0.2674 34.110 1.126
-1 -2 2 ( 23618) 1 0.2985 7.721 0.407
#1 -169440.152 0.117 0.117
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169440.269 -169440.152 0.117
Ncs Translation Vector = 0.5573 -0.0566 0.4465
Rotational Deviation of NCS related structure = 9.1662 16.7964 -13.3137
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.0736
Max. Min. Mean
ncs-epsn factor : 1.8519 0.0889 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 2 ( 23670) 1 1.8519 18.890 0.789
-1 -1 1 ( 23668) 1 1.7963 66.635 2.517
0 1 0 ( 23678) 1 1.7906 12.184 0.505
0 -2 2 ( 23644) 1 1.7728 272.451 21.485
1 -1 1 ( 23675) 1 1.7341 35.124 1.669
1 0 1 ( 23673) 1 1.7237 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0889 11.818 0.408
0 0 1 ( 23681) 1 0.1337 106.762 36.855
1 0 0 ( 23679) 1 0.1922 33.026 1.590
0 -2 3 ( 23633) 1 0.2498 80.559 5.964
-1 -1 2 ( 23661) 1 0.2674 34.110 1.126
-1 -2 2 ( 23618) 1 0.2985 7.721 0.407
TNCS ROTATIONAL REFINEMENT #4 OF 5
----------------------------------
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 58 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-180376.038 -169455.911 10920.127
Ncs Translation Vector = 0.3294 -0.2119 0.3118
Rotational Deviation of NCS related structure = 15.4195 -17.5009 20.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9999 - 0.1447
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169455.911 -169455.892 0.019
Ncs Translation Vector = 0.3294 -0.2121 0.3119
Rotational Deviation of NCS related structure = 15.4195 -17.5009 20.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9999 - 0.1447
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169455.892 -169455.861 0.031
Ncs Translation Vector = 0.3293 -0.2125 0.3121
Rotational Deviation of NCS related structure = 15.4195 -17.5009 20.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9999 - 0.1447
TNCS ROTATIONAL REFINEMENT #4 OF 5
----------------------------------
Initial Parameters
------------------
Ncs Translation Vector = 0.4928 -0.0072 0.4944
Rotational Deviation of NCS related structure = 1.0086 -0.1391 0.8270
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9984 - 0.2835
Max. Min. Mean
ncs-epsn factor : 1.9979 0.0018 1.0006
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.9979 17.212 0.671
1 -1 1 ( 23675) 1 1.9977 35.124 1.669
1 -2 1 ( 23666) 1 1.9974 26.783 0.916
2 -2 0 ( 23654) 1 1.9974 54.146 3.019
0 -1 2 ( 23670) 1 1.9974 18.890 0.789
-1 1 1 ( 23674) 1 1.9971 13.050 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.0018 4.474 0.307
0 -1 1 ( 23677) 1 0.0021 11.818 0.408
0 0 1 ( 23681) 1 0.0023 106.762 36.855
-2 1 1 ( 23662) 1 0.0027 28.377 0.924
2 -2 1 ( 23650) 1 0.0027 27.527 0.744
1 -2 2 ( 23655) 1 0.0027 48.601 1.933
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start -180376.038
Max. Min. Mean
ncs-epsn factor : 1.8858 0.0535 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 3 ( 23600) 1 1.8858 28.949 0.819
4 -2 3 ( 23424) 1 1.8572 174.970 5.404
-1 0 1 ( 23676) 1 1.8172 17.212 0.671
2 0 3 ( 23564) 1 1.8149 39.111 0.814
3 -2 4 ( 23472) 1 1.7820 179.836 7.301
0 1 0 ( 23678) 1 1.7755 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 3 ( 23511) 1 0.0535 102.675 5.520
1 -1 0 ( 23680) 1 0.1019 4.474 0.307
1 0 0 ( 23679) 1 0.1569 33.026 1.590
3 -2 3 ( 23547) 1 0.1818 34.360 1.018
0 -1 1 ( 23677) 1 0.1926 11.818 0.408
4 -1 2 ( 23438) 1 0.2047 171.223 5.649
#1 -169534.742 10841.296 10841.296
Max. Min. Mean
ncs-epsn factor : 1.8864 0.0538 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 3 ( 23600) 1 1.8864 28.949 0.819
4 -2 3 ( 23424) 1 1.8568 174.970 5.404
-1 0 1 ( 23676) 1 1.8169 17.212 0.671
2 0 3 ( 23564) 1 1.8145 39.111 0.814
3 -2 4 ( 23472) 1 1.7809 179.836 7.301
0 1 0 ( 23678) 1 1.7752 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 3 ( 23511) 1 0.0538 102.675 5.520
1 -1 0 ( 23680) 1 0.1020 4.474 0.307
1 0 0 ( 23679) 1 0.1571 33.026 1.590
3 -2 3 ( 23547) 1 0.1814 34.360 1.018
0 -1 1 ( 23677) 1 0.1929 11.818 0.408
4 -1 2 ( 23438) 1 0.2046 171.223 5.649
#2 -169534.301 10841.737 0.440
Max. Min. Mean
ncs-epsn factor : 1.8945 0.0576 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 3 ( 23600) 1 1.8945 28.949 0.819
4 -2 3 ( 23424) 1 1.8517 174.970 5.404
-1 0 1 ( 23676) 1 1.8130 17.212 0.671
2 0 3 ( 23564) 1 1.8087 39.111 0.814
0 1 0 ( 23678) 1 1.7708 12.184 0.505
3 -2 4 ( 23472) 1 1.7655 179.836 7.301
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 3 ( 23511) 1 0.0576 102.675 5.520
1 -1 0 ( 23680) 1 0.1043 4.474 0.307
1 0 0 ( 23679) 1 0.1599 33.026 1.590
3 -2 3 ( 23547) 1 0.1757 34.360 1.018
0 -1 1 ( 23677) 1 0.1970 11.818 0.408
4 -1 2 ( 23438) 1 0.2031 171.223 5.649
#3 -169531.817 10844.220 2.484
Max. Min. Mean
ncs-epsn factor : 1.9303 0.1126 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 3 ( 23600) 1 1.9303 28.949 0.819
3 -1 2 ( 23568) 1 1.8239 26.928 0.799
4 -2 3 ( 23424) 1 1.7897 174.970 5.404
-1 0 1 ( 23676) 1 1.7848 17.212 0.671
2 0 3 ( 23564) 1 1.7444 39.111 0.814
0 1 0 ( 23678) 1 1.7385 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 3 ( 23511) 1 0.1126 102.675 5.520
1 -1 0 ( 23680) 1 0.1209 4.474 0.307
3 -2 3 ( 23547) 1 0.1560 34.360 1.018
1 0 0 ( 23679) 1 0.1809 33.026 1.590
2 0 2 ( 23611) 1 0.2116 115.597 3.550
4 -1 2 ( 23438) 1 0.2121 171.223 5.649
#4 -169524.408 10851.630 7.410
Max. Min. Mean
ncs-epsn factor : 1.9331 0.1247 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 3 ( 23600) 1 1.9331 28.949 0.819
3 -1 2 ( 23568) 1 1.8381 26.928 0.799
-1 0 1 ( 23676) 1 1.7784 17.212 0.671
4 -2 3 ( 23424) 1 1.7704 174.970 5.404
0 1 0 ( 23678) 1 1.7312 12.184 0.505
3 0 2 ( 23509) 1 1.7298 99.726 2.893
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1247 4.474 0.307
3 -1 3 ( 23511) 1 0.1311 102.675 5.520
3 -2 3 ( 23547) 1 0.1566 34.360 1.018
1 0 0 ( 23679) 1 0.1856 33.026 1.590
2 0 2 ( 23611) 1 0.1989 115.597 3.550
4 -1 2 ( 23438) 1 0.2185 171.223 5.649
#5 -169524.353 10851.685 0.055
Max. Min. Mean
ncs-epsn factor : 1.9154 0.1690 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 3 ( 23600) 1 1.9154 28.949 0.819
3 -1 2 ( 23568) 1 1.8477 26.928 0.799
5 -2 5 ( 22956) 1 1.8084 38.361 0.758
-1 0 1 ( 23676) 1 1.7304 17.212 0.671
4 -2 6 ( 23029) 1 1.7181 69.623 1.288
0 1 0 ( 23678) 1 1.7155 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -2 3 ( 23547) 1 0.1690 34.360 1.018
1 -1 0 ( 23680) 1 0.1691 4.474 0.307
2 0 2 ( 23611) 1 0.2262 115.597 3.550
1 0 0 ( 23679) 1 0.2304 33.026 1.590
3 -1 3 ( 23511) 1 0.2408 102.675 5.520
1 0 3 ( 23630) 1 0.2713 75.419 2.587
#6 -169505.007 10871.031 19.346
Max. Min. Mean
ncs-epsn factor : 1.9092 0.1816 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 3 ( 23600) 1 1.9092 28.949 0.819
3 -1 2 ( 23568) 1 1.8346 26.928 0.799
5 -2 5 ( 22956) 1 1.8041 38.361 0.758
2 -2 3 ( 23606) 1 1.7319 16.783 0.498
5 -3 5 ( 23014) 1 1.7292 77.833 1.578
0 1 0 ( 23678) 1 1.7208 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1816 4.474 0.307
3 -2 3 ( 23547) 1 0.2157 34.360 1.018
2 0 2 ( 23611) 1 0.2282 115.597 3.550
1 0 0 ( 23679) 1 0.2428 33.026 1.590
4 -2 5 ( 23208) 1 0.2445 69.198 1.164
2 -1 2 ( 23638) 1 0.2546 36.939 1.104
#7 -169502.117 10873.921 2.890
Max. Min. Mean
ncs-epsn factor : 1.9064 0.1839 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 3 ( 23600) 1 1.9064 28.949 0.819
3 -1 2 ( 23568) 1 1.8311 26.928 0.799
5 -2 5 ( 22956) 1 1.7976 38.361 0.758
5 -3 5 ( 23014) 1 1.7409 77.833 1.578
2 -2 3 ( 23606) 1 1.7373 16.783 0.498
0 1 0 ( 23678) 1 1.7215 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1839 4.474 0.307
3 -2 3 ( 23547) 1 0.2261 34.360 1.018
4 -2 5 ( 23208) 1 0.2277 69.198 1.164
2 0 2 ( 23611) 1 0.2291 115.597 3.550
2 -1 2 ( 23638) 1 0.2441 36.939 1.104
1 0 0 ( 23679) 1 0.2448 33.026 1.590
#8 -169502.104 10873.934 0.013
Max. Min. Mean
ncs-epsn factor : 1.7920 0.0925 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 2 ( 23568) 1 1.7920 26.928 0.799
3 -2 2 ( 23581) 1 1.7665 50.763 3.197
6 -3 7 ( 22212) 1 1.7598 94.112 2.018
3 -2 5 ( 23372) 1 1.7546 50.404 1.150
0 1 0 ( 23678) 1 1.7294 12.184 0.505
2 -1 3 ( 23600) 1 1.7281 28.949 0.819
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0925 36.939 1.104
4 -2 5 ( 23208) 1 0.1964 69.198 1.164
1 -1 0 ( 23680) 1 0.1971 4.474 0.307
1 -1 3 ( 23641) 1 0.2166 30.744 0.975
2 0 2 ( 23611) 1 0.2322 115.597 3.550
5 -2 4 ( 23101) 1 0.2608 87.949 3.538
#9 -169491.408 10884.630 10.696
Max. Min. Mean
ncs-epsn factor : 1.7830 0.0834 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 2 ( 23568) 1 1.7830 26.928 0.799
3 -2 2 ( 23581) 1 1.7698 50.763 3.197
3 -2 5 ( 23372) 1 1.7662 50.404 1.150
6 -3 7 ( 22212) 1 1.7533 94.112 2.018
4 -2 4 ( 23322) 1 1.7410 124.750 3.581
0 1 0 ( 23678) 1 1.7300 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0834 36.939 1.104
1 -1 0 ( 23680) 1 0.1984 4.474 0.307
1 -1 3 ( 23641) 1 0.2198 30.744 0.975
4 -2 5 ( 23208) 1 0.2206 69.198 1.164
2 0 2 ( 23611) 1 0.2359 115.597 3.550
4 -3 5 ( 23242) 1 0.2609 29.980 1.181
#10 -169491.385 10884.653 0.023
Max. Min. Mean
ncs-epsn factor : 1.8004 0.1102 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 2 ( 23568) 1 1.8004 26.928 0.799
3 -2 2 ( 23581) 1 1.7576 50.763 3.197
2 -1 3 ( 23600) 1 1.7547 28.949 0.819
2 -2 3 ( 23606) 1 1.7513 16.783 0.498
6 -3 7 ( 22212) 1 1.7476 94.112 2.018
3 -2 5 ( 23372) 1 1.7351 50.404 1.150
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.1102 36.939 1.104
4 -2 5 ( 23208) 1 0.1765 69.198 1.164
1 -1 0 ( 23680) 1 0.1870 4.474 0.307
1 -1 3 ( 23641) 1 0.2130 30.744 0.975
2 0 2 ( 23611) 1 0.2361 115.597 3.550
1 0 0 ( 23679) 1 0.2567 33.026 1.590
#11 -169489.766 10886.272 1.619
Max. Min. Mean
ncs-epsn factor : 1.7887 0.0955 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 2 ( 23568) 1 1.7887 26.928 0.799
3 -2 2 ( 23581) 1 1.7598 50.763 3.197
6 -3 7 ( 22212) 1 1.7504 94.112 2.018
3 -2 5 ( 23372) 1 1.7478 50.404 1.150
2 -2 3 ( 23606) 1 1.7424 16.783 0.498
1 0 2 ( 23660) 1 1.7359 73.079 2.906
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0955 36.939 1.104
1 -1 0 ( 23680) 1 0.1855 4.474 0.307
4 -2 5 ( 23208) 1 0.2124 69.198 1.164
1 -1 3 ( 23641) 1 0.2168 30.744 0.975
2 0 2 ( 23611) 1 0.2365 115.597 3.550
1 0 0 ( 23679) 1 0.2633 33.026 1.590
#12 -169488.586 10887.452 1.180
Max. Min. Mean
ncs-epsn factor : 1.7887 0.0955 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 2 ( 23568) 1 1.7887 26.928 0.799
3 -2 2 ( 23581) 1 1.7598 50.763 3.197
6 -3 7 ( 22212) 1 1.7504 94.112 2.018
3 -2 5 ( 23372) 1 1.7478 50.404 1.150
2 -2 3 ( 23606) 1 1.7424 16.783 0.498
1 0 2 ( 23660) 1 1.7359 73.079 2.906
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0955 36.939 1.104
1 -1 0 ( 23680) 1 0.1855 4.474 0.307
4 -2 5 ( 23208) 1 0.2124 69.198 1.164
1 -1 3 ( 23641) 1 0.2168 30.744 0.975
2 0 2 ( 23611) 1 0.2365 115.597 3.550
1 0 0 ( 23679) 1 0.2633 33.026 1.590
#13 -169488.586 10887.452 0.000
Max. Min. Mean
ncs-epsn factor : 1.7968 0.1159 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 2 ( 23568) 1 1.7968 26.928 0.799
2 -2 3 ( 23606) 1 1.7638 16.783 0.498
2 -1 3 ( 23600) 1 1.7516 28.949 0.819
3 -2 2 ( 23581) 1 1.7394 50.763 3.197
6 -3 7 ( 22212) 1 1.7380 94.112 2.018
5 -3 5 ( 23014) 1 1.7376 77.833 1.578
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.1159 36.939 1.104
1 -1 0 ( 23680) 1 0.1780 4.474 0.307
4 -2 5 ( 23208) 1 0.1855 69.198 1.164
1 -1 3 ( 23641) 1 0.2128 30.744 0.975
2 0 2 ( 23611) 1 0.2363 115.597 3.550
1 0 0 ( 23679) 1 0.2604 33.026 1.590
#14 -169487.869 10888.169 0.718
Max. Min. Mean
ncs-epsn factor : 1.7968 0.1159 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 2 ( 23568) 1 1.7968 26.928 0.799
2 -2 3 ( 23606) 1 1.7638 16.783 0.498
2 -1 3 ( 23600) 1 1.7516 28.949 0.819
3 -2 2 ( 23581) 1 1.7394 50.763 3.197
6 -3 7 ( 22212) 1 1.7380 94.112 2.018
5 -3 5 ( 23014) 1 1.7376 77.833 1.578
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.1159 36.939 1.104
1 -1 0 ( 23680) 1 0.1780 4.474 0.307
4 -2 5 ( 23208) 1 0.1855 69.198 1.164
1 -1 3 ( 23641) 1 0.2128 30.744 0.975
2 0 2 ( 23611) 1 0.2363 115.597 3.550
1 0 0 ( 23679) 1 0.2604 33.026 1.590
#15 -169487.869 10888.169 0.000
Max. Min. Mean
ncs-epsn factor : 1.7705 0.0847 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
3 -1 2 ( 23568) 1 1.7705 26.928 0.799
1 0 2 ( 23660) 1 1.7681 73.079 2.906
3 -2 2 ( 23581) 1 1.7535 50.763 3.197
3 -2 5 ( 23372) 1 1.7503 50.404 1.150
2 -2 3 ( 23606) 1 1.7442 16.783 0.498
6 -3 7 ( 22212) 1 1.7389 94.112 2.018
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0847 36.939 1.104
1 -1 0 ( 23680) 1 0.1793 4.474 0.307
1 -1 3 ( 23641) 1 0.2210 30.744 0.975
2 0 2 ( 23611) 1 0.2444 115.597 3.550
4 -2 5 ( 23208) 1 0.2509 69.198 1.164
4 -3 5 ( 23242) 1 0.2721 29.980 1.181
#16 -169487.152 10888.886 0.717
Max. Min. Mean
ncs-epsn factor : 1.8097 0.0771 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 2 ( 23660) 1 1.8097 73.079 2.906
2 -2 3 ( 23606) 1 1.7586 16.783 0.498
3 -2 5 ( 23372) 1 1.7470 50.404 1.150
3 -1 2 ( 23568) 1 1.7452 26.928 0.799
4 -2 4 ( 23322) 1 1.7388 124.750 3.581
3 -2 2 ( 23581) 1 1.7342 50.763 3.197
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0771 36.939 1.104
1 -1 0 ( 23680) 1 0.1715 4.474 0.307
1 -1 3 ( 23641) 1 0.2260 30.744 0.975
2 0 2 ( 23611) 1 0.2751 115.597 3.550
4 -3 5 ( 23242) 1 0.2808 29.980 1.181
5 -2 4 ( 23101) 1 0.2918 87.949 3.538
#17 -169484.473 10891.565 2.679
Max. Min. Mean
ncs-epsn factor : 1.8474 0.0599 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 2 ( 23660) 1 1.8474 73.079 2.906
2 -2 3 ( 23606) 1 1.7817 16.783 0.498
4 -2 4 ( 23322) 1 1.7628 124.750 3.581
3 -2 5 ( 23372) 1 1.7179 50.404 1.150
5 -2 6 ( 22739) 1 1.6970 103.982 2.917
2 0 1 ( 23640) 1 1.6872 70.583 2.997
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0599 36.939 1.104
1 -1 0 ( 23680) 1 0.2069 4.474 0.307
3 -1 4 ( 23435) 1 0.2179 129.607 5.283
1 -1 3 ( 23641) 1 0.2423 30.744 0.975
0 -1 1 ( 23677) 1 0.2485 11.818 0.408
4 -3 5 ( 23242) 1 0.3233 29.980 1.181
#18 -169479.675 10896.363 4.798
Max. Min. Mean
ncs-epsn factor : 1.8445 0.0593 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 2 ( 23660) 1 1.8445 73.079 2.906
2 -2 3 ( 23606) 1 1.7811 16.783 0.498
4 -2 4 ( 23322) 1 1.7638 124.750 3.581
3 -2 5 ( 23372) 1 1.7153 50.404 1.150
5 -2 6 ( 22739) 1 1.7040 103.982 2.917
2 0 1 ( 23640) 1 1.6942 70.583 2.997
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0593 36.939 1.104
1 -1 0 ( 23680) 1 0.2131 4.474 0.307
3 -1 4 ( 23435) 1 0.2174 129.607 5.283
1 -1 3 ( 23641) 1 0.2440 30.744 0.975
0 -1 1 ( 23677) 1 0.2459 11.818 0.408
5 -3 7 ( 22606) 1 0.3264 47.429 0.929
#19 -169479.638 10896.400 0.037
Max. Min. Mean
ncs-epsn factor : 1.8239 0.1220 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 2 ( 23660) 1 1.8239 73.079 2.906
2 -2 3 ( 23606) 1 1.7837 16.783 0.498
5 -3 5 ( 23014) 1 1.7785 77.833 1.578
3 -2 5 ( 23372) 1 1.7045 50.404 1.150
2 -1 0 ( 23667) 1 1.6963 23.750 0.740
3 -1 2 ( 23568) 1 1.6918 26.928 0.799
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.1220 36.939 1.104
1 -1 3 ( 23641) 1 0.2028 30.744 0.975
3 -2 3 ( 23547) 1 0.2216 34.360 1.018
0 -1 1 ( 23677) 1 0.2384 11.818 0.408
1 -1 0 ( 23680) 1 0.2431 4.474 0.307
4 -2 5 ( 23208) 1 0.2977 69.198 1.164
#20 -169473.266 10902.771 6.372
Max. Min. Mean
ncs-epsn factor : 1.8239 0.1220 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 2 ( 23660) 1 1.8239 73.079 2.906
2 -2 3 ( 23606) 1 1.7837 16.783 0.498
5 -3 5 ( 23014) 1 1.7785 77.833 1.578
3 -2 5 ( 23372) 1 1.7045 50.404 1.150
2 -1 0 ( 23667) 1 1.6963 23.750 0.740
3 -1 2 ( 23568) 1 1.6918 26.928 0.799
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.1220 36.939 1.104
1 -1 3 ( 23641) 1 0.2028 30.744 0.975
3 -2 3 ( 23547) 1 0.2216 34.360 1.018
0 -1 1 ( 23677) 1 0.2384 11.818 0.408
1 -1 0 ( 23680) 1 0.2431 4.474 0.307
4 -2 5 ( 23208) 1 0.2977 69.198 1.164
#21 -169473.266 10902.771 -0.000
Max. Min. Mean
ncs-epsn factor : 1.8214 0.0892 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 2 ( 23660) 1 1.8214 73.079 2.906
2 -2 3 ( 23606) 1 1.8142 16.783 0.498
5 -3 5 ( 23014) 1 1.7494 77.833 1.578
3 -2 5 ( 23372) 1 1.7330 50.404 1.150
2 -1 0 ( 23667) 1 1.6786 23.750 0.740
4 -2 4 ( 23322) 1 1.6643 124.750 3.581
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0892 36.939 1.104
1 -1 3 ( 23641) 1 0.2146 30.744 0.975
1 -1 0 ( 23680) 1 0.2264 4.474 0.307
0 -1 1 ( 23677) 1 0.2427 11.818 0.408
3 -2 3 ( 23547) 1 0.2877 34.360 1.018
3 -1 4 ( 23435) 1 0.2892 129.607 5.283
#22 -169472.274 10903.764 0.993
Max. Min. Mean
ncs-epsn factor : 1.8514 0.0703 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8514 16.783 0.498
1 0 2 ( 23660) 1 1.7990 73.079 2.906
3 -2 5 ( 23372) 1 1.7338 50.404 1.150
4 -2 4 ( 23322) 1 1.7236 124.750 3.581
6 -4 7 ( 22294) 1 1.6640 27.528 0.525
2 -1 0 ( 23667) 1 1.6612 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0703 36.939 1.104
1 -1 0 ( 23680) 1 0.2181 4.474 0.307
4 -3 5 ( 23242) 1 0.2290 29.980 1.181
1 -1 3 ( 23641) 1 0.2340 30.744 0.975
0 -1 1 ( 23677) 1 0.2451 11.818 0.408
5 -3 7 ( 22606) 1 0.2970 47.429 0.929
#23 -169471.377 10904.661 0.897
Max. Min. Mean
ncs-epsn factor : 1.8514 0.0703 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8514 16.783 0.498
1 0 2 ( 23660) 1 1.7990 73.079 2.906
3 -2 5 ( 23372) 1 1.7338 50.404 1.150
4 -2 4 ( 23322) 1 1.7236 124.750 3.581
6 -4 7 ( 22294) 1 1.6640 27.528 0.525
2 -1 0 ( 23667) 1 1.6612 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0703 36.939 1.104
1 -1 0 ( 23680) 1 0.2181 4.474 0.307
4 -3 5 ( 23242) 1 0.2290 29.980 1.181
1 -1 3 ( 23641) 1 0.2340 30.744 0.975
0 -1 1 ( 23677) 1 0.2451 11.818 0.408
5 -3 7 ( 22606) 1 0.2970 47.429 0.929
#24 -169471.377 10904.661 0.000
Max. Min. Mean
ncs-epsn factor : 1.8443 0.0877 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8443 16.783 0.498
1 0 2 ( 23660) 1 1.8038 73.079 2.906
3 -2 5 ( 23372) 1 1.7435 50.404 1.150
5 -3 5 ( 23014) 1 1.7266 77.833 1.578
2 -1 0 ( 23667) 1 1.6767 23.750 0.740
4 -2 4 ( 23322) 1 1.6687 124.750 3.581
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0877 36.939 1.104
1 -1 3 ( 23641) 1 0.2155 30.744 0.975
1 -1 0 ( 23680) 1 0.2306 4.474 0.307
0 -1 1 ( 23677) 1 0.2409 11.818 0.408
4 -3 5 ( 23242) 1 0.2742 29.980 1.181
3 -2 3 ( 23547) 1 0.2983 34.360 1.018
#25 -169470.040 10905.998 1.337
Max. Min. Mean
ncs-epsn factor : 1.8440 0.0881 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8440 16.783 0.498
1 0 2 ( 23660) 1 1.8039 73.079 2.906
3 -2 5 ( 23372) 1 1.7435 50.404 1.150
5 -3 5 ( 23014) 1 1.7279 77.833 1.578
2 -1 0 ( 23667) 1 1.6770 23.750 0.740
4 -2 4 ( 23322) 1 1.6672 124.750 3.581
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0881 36.939 1.104
1 -1 3 ( 23641) 1 0.2151 30.744 0.975
1 -1 0 ( 23680) 1 0.2309 4.474 0.307
0 -1 1 ( 23677) 1 0.2408 11.818 0.408
4 -3 5 ( 23242) 1 0.2755 29.980 1.181
3 -2 3 ( 23547) 1 0.2968 34.360 1.018
#26 -169470.040 10905.998 0.000
Max. Min. Mean
ncs-epsn factor : 1.8454 0.0859 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8454 16.783 0.498
1 0 2 ( 23660) 1 1.8032 73.079 2.906
3 -2 5 ( 23372) 1 1.7439 50.404 1.150
5 -3 5 ( 23014) 1 1.7202 77.833 1.578
2 -1 0 ( 23667) 1 1.6763 23.750 0.740
4 -2 4 ( 23322) 1 1.6746 124.750 3.581
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0859 36.939 1.104
1 -1 3 ( 23641) 1 0.2174 30.744 0.975
1 -1 0 ( 23680) 1 0.2302 4.474 0.307
0 -1 1 ( 23677) 1 0.2412 11.818 0.408
4 -3 5 ( 23242) 1 0.2686 29.980 1.181
3 -2 3 ( 23547) 1 0.3032 34.360 1.018
#27 -169469.808 10906.230 0.232
Max. Min. Mean
ncs-epsn factor : 1.8495 0.0778 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8495 16.783 0.498
1 0 2 ( 23660) 1 1.7986 73.079 2.906
3 -2 5 ( 23372) 1 1.7426 50.404 1.150
4 -2 4 ( 23322) 1 1.7029 124.750 3.581
5 -3 5 ( 23014) 1 1.6818 77.833 1.578
2 -1 0 ( 23667) 1 1.6760 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0778 36.939 1.104
1 -1 3 ( 23641) 1 0.2297 30.744 0.975
1 -1 0 ( 23680) 1 0.2306 4.474 0.307
0 -1 1 ( 23677) 1 0.2428 11.818 0.408
4 -3 5 ( 23242) 1 0.2436 29.980 1.181
3 -1 4 ( 23435) 1 0.3028 129.607 5.283
#28 -169469.099 10906.939 0.709
Max. Min. Mean
ncs-epsn factor : 1.8496 0.0777 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8496 16.783 0.498
1 0 2 ( 23660) 1 1.7986 73.079 2.906
3 -2 5 ( 23372) 1 1.7426 50.404 1.150
4 -2 4 ( 23322) 1 1.7033 124.750 3.581
5 -3 5 ( 23014) 1 1.6813 77.833 1.578
2 -1 0 ( 23667) 1 1.6760 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0777 36.939 1.104
1 -1 3 ( 23641) 1 0.2299 30.744 0.975
1 -1 0 ( 23680) 1 0.2306 4.474 0.307
0 -1 1 ( 23677) 1 0.2428 11.818 0.408
4 -3 5 ( 23242) 1 0.2433 29.980 1.181
3 -1 4 ( 23435) 1 0.3027 129.607 5.283
#29 -169469.099 10906.939 0.000
Max. Min. Mean
ncs-epsn factor : 1.8446 0.0869 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8446 16.783 0.498
1 0 2 ( 23660) 1 1.8011 73.079 2.906
3 -2 5 ( 23372) 1 1.7447 50.404 1.150
5 -3 5 ( 23014) 1 1.7131 77.833 1.578
2 -1 0 ( 23667) 1 1.6829 23.750 0.740
4 -2 4 ( 23322) 1 1.6725 124.750 3.581
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0869 36.939 1.104
1 -1 3 ( 23641) 1 0.2206 30.744 0.975
1 -1 0 ( 23680) 1 0.2374 4.474 0.307
0 -1 1 ( 23677) 1 0.2407 11.818 0.408
4 -3 5 ( 23242) 1 0.2711 29.980 1.181
3 -2 3 ( 23547) 1 0.2929 34.360 1.018
#30 -169468.626 10907.412 0.473
Max. Min. Mean
ncs-epsn factor : 1.8467 0.0832 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8467 16.783 0.498
1 0 2 ( 23660) 1 1.7997 73.079 2.906
3 -2 5 ( 23372) 1 1.7416 50.404 1.150
5 -3 5 ( 23014) 1 1.7014 77.833 1.578
4 -2 4 ( 23322) 1 1.6823 124.750 3.581
2 -1 0 ( 23667) 1 1.6810 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0832 36.939 1.104
1 -1 3 ( 23641) 1 0.2243 30.744 0.975
1 -1 0 ( 23680) 1 0.2358 4.474 0.307
0 -1 1 ( 23677) 1 0.2413 11.818 0.408
4 -3 5 ( 23242) 1 0.2628 29.980 1.181
3 -1 4 ( 23435) 1 0.3048 129.607 5.283
#31 -169468.434 10907.604 0.192
Max. Min. Mean
ncs-epsn factor : 1.8484 0.0792 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8484 16.783 0.498
1 0 2 ( 23660) 1 1.7975 73.079 2.906
3 -2 5 ( 23372) 1 1.7357 50.404 1.150
4 -2 4 ( 23322) 1 1.6912 124.750 3.581
5 -3 5 ( 23014) 1 1.6842 77.833 1.578
2 -1 0 ( 23667) 1 1.6797 23.750 0.740
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0792 36.939 1.104
1 -1 3 ( 23641) 1 0.2292 30.744 0.975
1 -1 0 ( 23680) 1 0.2354 4.474 0.307
0 -1 1 ( 23677) 1 0.2416 11.818 0.408
4 -3 5 ( 23242) 1 0.2568 29.980 1.181
3 -1 4 ( 23435) 1 0.3060 129.607 5.283
#32 -169468.121 10907.917 0.313
Max. Min. Mean
ncs-epsn factor : 1.8498 0.0748 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8498 16.783 0.498
1 0 2 ( 23660) 1 1.7939 73.079 2.906
3 -2 5 ( 23372) 1 1.7245 50.404 1.150
4 -2 4 ( 23322) 1 1.6981 124.750 3.581
2 -1 0 ( 23667) 1 1.6789 23.750 0.740
5 -3 5 ( 23014) 1 1.6601 77.833 1.578
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0748 36.939 1.104
1 -1 3 ( 23641) 1 0.2357 30.744 0.975
1 -1 0 ( 23680) 1 0.2362 4.474 0.307
0 -1 1 ( 23677) 1 0.2417 11.818 0.408
4 -3 5 ( 23242) 1 0.2545 29.980 1.181
3 -1 4 ( 23435) 1 0.3089 129.607 5.283
#33 -169467.712 10908.326 0.408
Max. Min. Mean
ncs-epsn factor : 1.8505 0.0709 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8505 16.783 0.498
1 0 2 ( 23660) 1 1.7880 73.079 2.906
3 -2 5 ( 23372) 1 1.7062 50.404 1.150
4 -2 4 ( 23322) 1 1.6976 124.750 3.581
2 -1 0 ( 23667) 1 1.6799 23.750 0.740
5 -3 5 ( 23014) 1 1.6294 77.833 1.578
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0709 36.939 1.104
1 -1 0 ( 23680) 1 0.2403 4.474 0.307
0 -1 1 ( 23677) 1 0.2408 11.818 0.408
1 -1 3 ( 23641) 1 0.2429 30.744 0.975
4 -3 5 ( 23242) 1 0.2614 29.980 1.181
3 -1 4 ( 23435) 1 0.3162 129.607 5.283
#34 -169467.190 10908.848 0.522
Max. Min. Mean
ncs-epsn factor : 1.8510 0.0672 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8510 16.783 0.498
1 0 2 ( 23660) 1 1.7810 73.079 2.906
4 -2 4 ( 23322) 1 1.6955 124.750 3.581
3 -2 5 ( 23372) 1 1.6852 50.404 1.150
2 -1 0 ( 23667) 1 1.6808 23.750 0.740
2 0 1 ( 23640) 1 1.6347 70.583 2.997
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0672 36.939 1.104
0 -1 1 ( 23677) 1 0.2401 11.818 0.408
1 -1 0 ( 23680) 1 0.2447 4.474 0.307
1 -1 3 ( 23641) 1 0.2512 30.744 0.975
4 -3 5 ( 23242) 1 0.2697 29.980 1.181
0 0 2 ( 23672) 1 0.3244 133.957 45.396
#35 -169466.967 10909.071 0.223
Max. Min. Mean
ncs-epsn factor : 1.8510 0.0672 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.8510 16.783 0.498
1 0 2 ( 23660) 1 1.7810 73.079 2.906
4 -2 4 ( 23322) 1 1.6955 124.750 3.581
3 -2 5 ( 23372) 1 1.6852 50.404 1.150
2 -1 0 ( 23667) 1 1.6808 23.750 0.740
2 0 1 ( 23640) 1 1.6347 70.583 2.997
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -1 2 ( 23638) 1 0.0672 36.939 1.104
0 -1 1 ( 23677) 1 0.2401 11.818 0.408
1 -1 0 ( 23680) 1 0.2447 4.474 0.307
1 -1 3 ( 23641) 1 0.2512 30.744 0.975
4 -3 5 ( 23242) 1 0.2697 29.980 1.181
0 0 2 ( 23672) 1 0.3244 133.957 45.396
#36 -169466.967 10909.071 0.000
Max. Min. Mean
ncs-epsn factor : 1.9207 0.2347 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9207 16.783 0.498
3 -3 4 ( 23467) 1 1.6402 60.500 1.468
1 -1 1 ( 23675) 1 1.6344 35.124 1.669
4 -4 6 ( 23068) 1 1.6167 114.098 3.550
1 -2 1 ( 23666) 1 1.6140 26.783 0.916
4 -5 5 ( 23128) 1 1.5660 29.214 0.668
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.2347 11.818 0.408
2 -3 4 ( 23535) 1 0.2591 39.817 1.037
1 -1 0 ( 23680) 1 0.2714 4.474 0.307
2 -2 1 ( 23650) 1 0.3018 27.527 0.744
1 -1 3 ( 23641) 1 0.3275 30.744 0.975
4 -4 4 ( 23314) 1 0.3488 70.523 1.318
#37 -169462.437 10913.601 4.529
Max. Min. Mean
ncs-epsn factor : 1.9202 0.2346 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9202 16.783 0.498
3 -3 4 ( 23467) 1 1.6431 60.500 1.468
1 -1 1 ( 23675) 1 1.6356 35.124 1.669
4 -4 6 ( 23068) 1 1.6152 114.098 3.550
1 -2 1 ( 23666) 1 1.6134 26.783 0.916
4 -5 5 ( 23128) 1 1.5674 29.214 0.668
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.2346 11.818 0.408
2 -3 4 ( 23535) 1 0.2593 39.817 1.037
1 -1 0 ( 23680) 1 0.2719 4.474 0.307
2 -2 1 ( 23650) 1 0.3010 27.527 0.744
1 -1 3 ( 23641) 1 0.3269 30.744 0.975
4 -4 4 ( 23314) 1 0.3478 70.523 1.318
#38 -169462.412 10913.626 0.025
Max. Min. Mean
ncs-epsn factor : 1.9308 0.2370 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9308 16.783 0.498
4 -4 6 ( 23068) 1 1.6427 114.098 3.550
1 -2 1 ( 23666) 1 1.6296 26.783 0.916
3 -4 4 ( 23420) 1 1.6174 83.072 2.862
1 -1 1 ( 23675) 1 1.5920 35.124 1.669
5 -6 7 ( 22503) 1 1.5599 71.918 2.097
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.2370 11.818 0.408
1 -1 0 ( 23680) 1 0.2533 4.474 0.307
2 -3 4 ( 23535) 1 0.2561 39.817 1.037
3 -3 3 ( 23533) 1 0.2870 49.829 1.238
2 -2 1 ( 23650) 1 0.3356 27.527 0.744
1 -1 3 ( 23641) 1 0.3459 30.744 0.975
#39 -169461.629 10914.409 0.782
Max. Min. Mean
ncs-epsn factor : 1.9309 0.2361 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9309 16.783 0.498
4 -4 6 ( 23068) 1 1.6354 114.098 3.550
1 -2 1 ( 23666) 1 1.6231 26.783 0.916
3 -4 4 ( 23420) 1 1.6051 83.072 2.862
1 -1 1 ( 23675) 1 1.5930 35.124 1.669
3 -3 4 ( 23467) 1 1.5680 60.500 1.468
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.2361 11.818 0.408
1 -1 0 ( 23680) 1 0.2454 4.474 0.307
2 -3 4 ( 23535) 1 0.2469 39.817 1.037
3 -3 3 ( 23533) 1 0.2729 49.829 1.238
1 -1 3 ( 23641) 1 0.3336 30.744 0.975
2 -1 2 ( 23638) 1 0.3409 36.939 1.104
#40 -169460.394 10915.644 1.235
Max. Min. Mean
ncs-epsn factor : 1.9518 0.2104 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9518 16.783 0.498
1 -2 1 ( 23666) 1 1.6355 26.783 0.916
4 -4 6 ( 23068) 1 1.6338 114.098 3.550
3 -4 4 ( 23420) 1 1.6132 83.072 2.862
-1 0 1 ( 23676) 1 1.6086 17.212 0.671
1 -2 4 ( 23592) 1 1.5917 53.548 1.643
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.2104 4.474 0.307
0 -1 1 ( 23677) 1 0.2187 11.818 0.408
3 -3 3 ( 23533) 1 0.2362 49.829 1.238
2 -3 4 ( 23535) 1 0.2383 39.817 1.037
1 -1 3 ( 23641) 1 0.3053 30.744 0.975
2 -1 2 ( 23638) 1 0.3184 36.939 1.104
#41 -169459.281 10916.757 1.113
Max. Min. Mean
ncs-epsn factor : 1.9638 0.1929 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9638 16.783 0.498
1 -2 1 ( 23666) 1 1.6393 26.783 0.916
4 -4 6 ( 23068) 1 1.6336 114.098 3.550
-1 0 1 ( 23676) 1 1.6311 17.212 0.671
1 -2 4 ( 23592) 1 1.6143 53.548 1.643
3 -4 4 ( 23420) 1 1.6029 83.072 2.862
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1929 4.474 0.307
0 -1 1 ( 23677) 1 0.2089 11.818 0.408
3 -3 3 ( 23533) 1 0.2303 49.829 1.238
2 -3 4 ( 23535) 1 0.2379 39.817 1.037
1 -1 3 ( 23641) 1 0.2852 30.744 0.975
2 -1 2 ( 23638) 1 0.3066 36.939 1.104
#42 -169458.766 10917.272 0.515
Max. Min. Mean
ncs-epsn factor : 1.9689 0.1812 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9689 16.783 0.498
-1 0 1 ( 23676) 1 1.6465 17.212 0.671
1 -2 1 ( 23666) 1 1.6386 26.783 0.916
4 -4 6 ( 23068) 1 1.6318 114.098 3.550
1 -2 4 ( 23592) 1 1.6275 53.548 1.643
1 -1 1 ( 23675) 1 1.5968 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1812 4.474 0.307
0 -1 1 ( 23677) 1 0.2057 11.818 0.408
3 -3 3 ( 23533) 1 0.2254 49.829 1.238
2 -3 4 ( 23535) 1 0.2419 39.817 1.037
1 -1 3 ( 23641) 1 0.2713 30.744 0.975
2 -1 2 ( 23638) 1 0.2994 36.939 1.104
#43 -169458.585 10917.453 0.181
Max. Min. Mean
ncs-epsn factor : 1.9688 0.1807 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9688 16.783 0.498
-1 0 1 ( 23676) 1 1.6472 17.212 0.671
1 -2 1 ( 23666) 1 1.6383 26.783 0.916
4 -4 6 ( 23068) 1 1.6316 114.098 3.550
1 -2 4 ( 23592) 1 1.6279 53.548 1.643
3 -3 4 ( 23467) 1 1.5974 60.500 1.468
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1807 4.474 0.307
0 -1 1 ( 23677) 1 0.2060 11.818 0.408
3 -3 3 ( 23533) 1 0.2251 49.829 1.238
2 -3 4 ( 23535) 1 0.2424 39.817 1.037
1 -1 3 ( 23641) 1 0.2707 30.744 0.975
2 -1 2 ( 23638) 1 0.2993 36.939 1.104
#44 -169458.583 10917.455 0.003
Max. Min. Mean
ncs-epsn factor : 1.9676 0.1780 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9676 16.783 0.498
1 -2 1 ( 23666) 1 1.6480 26.783 0.916
-1 0 1 ( 23676) 1 1.6460 17.212 0.671
1 -2 4 ( 23592) 1 1.6315 53.548 1.643
4 -4 6 ( 23068) 1 1.6276 114.098 3.550
3 -4 4 ( 23420) 1 1.6202 83.072 2.862
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1780 4.474 0.307
0 -1 1 ( 23677) 1 0.2034 11.818 0.408
3 -3 3 ( 23533) 1 0.2145 49.829 1.238
2 -3 4 ( 23535) 1 0.2266 39.817 1.037
1 -1 3 ( 23641) 1 0.2790 30.744 0.975
2 -1 2 ( 23638) 1 0.3134 36.939 1.104
#45 -169458.218 10917.820 0.365
Max. Min. Mean
ncs-epsn factor : 1.9676 0.1779 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9676 16.783 0.498
1 -2 1 ( 23666) 1 1.6482 26.783 0.916
-1 0 1 ( 23676) 1 1.6461 17.212 0.671
1 -2 4 ( 23592) 1 1.6316 53.548 1.643
4 -4 6 ( 23068) 1 1.6277 114.098 3.550
3 -4 4 ( 23420) 1 1.6207 83.072 2.862
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1779 4.474 0.307
0 -1 1 ( 23677) 1 0.2033 11.818 0.408
3 -3 3 ( 23533) 1 0.2143 49.829 1.238
2 -3 4 ( 23535) 1 0.2264 39.817 1.037
1 -1 3 ( 23641) 1 0.2791 30.744 0.975
2 -1 2 ( 23638) 1 0.3134 36.939 1.104
#46 -169458.217 10917.821 0.001
Max. Min. Mean
ncs-epsn factor : 1.9628 0.1820 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9628 16.783 0.498
-1 0 1 ( 23676) 1 1.6469 17.212 0.671
1 -2 1 ( 23666) 1 1.6402 26.783 0.916
1 -2 4 ( 23592) 1 1.6387 53.548 1.643
4 -4 6 ( 23068) 1 1.6162 114.098 3.550
3 -3 4 ( 23467) 1 1.6057 60.500 1.468
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1820 4.474 0.307
0 -1 1 ( 23677) 1 0.2037 11.818 0.408
2 -3 4 ( 23535) 1 0.2345 39.817 1.037
3 -3 3 ( 23533) 1 0.2378 49.829 1.238
1 -1 3 ( 23641) 1 0.2722 30.744 0.975
2 -1 2 ( 23638) 1 0.3140 36.939 1.104
#47 -169457.956 10918.082 0.261
Max. Min. Mean
ncs-epsn factor : 1.9645 0.1799 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9645 16.783 0.498
-1 0 1 ( 23676) 1 1.6492 17.212 0.671
1 -2 1 ( 23666) 1 1.6449 26.783 0.916
1 -2 4 ( 23592) 1 1.6443 53.548 1.643
4 -4 6 ( 23068) 1 1.6218 114.098 3.550
3 -4 4 ( 23420) 1 1.6050 83.072 2.862
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1799 4.474 0.307
0 -1 1 ( 23677) 1 0.2016 11.818 0.408
2 -3 4 ( 23535) 1 0.2264 39.817 1.037
3 -3 3 ( 23533) 1 0.2313 49.829 1.238
1 -1 3 ( 23641) 1 0.2715 30.744 0.975
2 -1 2 ( 23638) 1 0.3153 36.939 1.104
#48 -169457.795 10918.243 0.161
Max. Min. Mean
ncs-epsn factor : 1.9615 0.1806 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9615 16.783 0.498
1 -2 4 ( 23592) 1 1.6614 53.548 1.643
-1 0 1 ( 23676) 1 1.6535 17.212 0.671
1 -2 1 ( 23666) 1 1.6468 26.783 0.916
4 -4 6 ( 23068) 1 1.6138 114.098 3.550
3 -3 4 ( 23467) 1 1.6000 60.500 1.468
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1806 4.474 0.307
0 -1 1 ( 23677) 1 0.1974 11.818 0.408
2 -3 4 ( 23535) 1 0.2199 39.817 1.037
3 -3 3 ( 23533) 1 0.2458 49.829 1.238
1 -1 3 ( 23641) 1 0.2637 30.744 0.975
2 -1 2 ( 23638) 1 0.3191 36.939 1.104
#49 -169457.616 10918.422 0.179
Max. Min. Mean
ncs-epsn factor : 1.9502 0.1825 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9502 16.783 0.498
1 -2 4 ( 23592) 1 1.7020 53.548 1.643
-1 0 1 ( 23676) 1 1.6644 17.212 0.671
1 -2 1 ( 23666) 1 1.6500 26.783 0.916
3 -3 4 ( 23467) 1 1.6334 60.500 1.468
1 -1 1 ( 23675) 1 1.6153 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1825 4.474 0.307
0 -1 1 ( 23677) 1 0.1873 11.818 0.408
2 -3 4 ( 23535) 1 0.2098 39.817 1.037
1 -1 3 ( 23641) 1 0.2458 30.744 0.975
3 -3 3 ( 23533) 1 0.2856 49.829 1.238
2 -1 2 ( 23638) 1 0.3293 36.939 1.104
#50 -169457.409 10918.629 0.207
Max. Min. Mean
ncs-epsn factor : 1.9663 0.1753 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9663 16.783 0.498
1 -2 4 ( 23592) 1 1.7074 53.548 1.643
-1 0 1 ( 23676) 1 1.6733 17.212 0.671
1 -2 1 ( 23666) 1 1.6571 26.783 0.916
4 -4 6 ( 23068) 1 1.6279 114.098 3.550
3 -4 4 ( 23420) 1 1.5991 83.072 2.862
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1753 4.474 0.307
0 -1 1 ( 23677) 1 0.1851 11.818 0.408
2 -3 4 ( 23535) 1 0.1999 39.817 1.037
1 -1 3 ( 23641) 1 0.2350 30.744 0.975
3 -3 3 ( 23533) 1 0.2550 49.829 1.238
2 -1 2 ( 23638) 1 0.3075 36.939 1.104
#51 -169457.161 10918.877 0.249
Max. Min. Mean
ncs-epsn factor : 1.9740 0.1711 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9740 16.783 0.498
1 -2 4 ( 23592) 1 1.7177 53.548 1.643
-1 0 1 ( 23676) 1 1.6822 17.212 0.671
1 -2 1 ( 23666) 1 1.6602 26.783 0.916
4 -4 6 ( 23068) 1 1.6484 114.098 3.550
3 -4 4 ( 23420) 1 1.5995 83.072 2.862
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1711 4.474 0.307
0 -1 1 ( 23677) 1 0.1823 11.818 0.408
2 -3 4 ( 23535) 1 0.1973 39.817 1.037
1 -1 3 ( 23641) 1 0.2225 30.744 0.975
3 -3 3 ( 23533) 1 0.2458 49.829 1.238
2 -1 2 ( 23638) 1 0.2918 36.939 1.104
#52 -169457.123 10918.915 0.038
Max. Min. Mean
ncs-epsn factor : 1.9663 0.1742 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9663 16.783 0.498
1 -2 4 ( 23592) 1 1.7420 53.548 1.643
-1 0 1 ( 23676) 1 1.6893 17.212 0.671
1 -2 1 ( 23666) 1 1.6566 26.783 0.916
4 -4 6 ( 23068) 1 1.6253 114.098 3.550
3 -3 4 ( 23467) 1 1.6190 60.500 1.468
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 -1 0 ( 23680) 1 0.1742 4.474 0.307
0 -1 1 ( 23677) 1 0.1773 11.818 0.408
2 -3 4 ( 23535) 1 0.2016 39.817 1.037
1 -1 3 ( 23641) 1 0.2070 30.744 0.975
3 -3 3 ( 23533) 1 0.2795 49.829 1.238
2 -1 2 ( 23638) 1 0.2927 36.939 1.104
#53 -169456.741 10919.297 0.381
Max. Min. Mean
ncs-epsn factor : 1.9537 0.1638 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9537 16.783 0.498
1 -2 4 ( 23592) 1 1.7881 53.548 1.643
-1 0 1 ( 23676) 1 1.7008 17.212 0.671
1 -2 1 ( 23666) 1 1.6695 26.783 0.916
2 -3 2 ( 23605) 1 1.6073 51.519 1.469
1 -1 1 ( 23675) 1 1.6042 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1638 11.818 0.408
1 -1 0 ( 23680) 1 0.1735 4.474 0.307
2 -3 4 ( 23535) 1 0.1776 39.817 1.037
1 -1 3 ( 23641) 1 0.1950 30.744 0.975
3 -3 3 ( 23533) 1 0.3085 49.829 1.238
2 -1 2 ( 23638) 1 0.3121 36.939 1.104
#54 -169456.546 10919.492 0.195
Max. Min. Mean
ncs-epsn factor : 1.9473 0.1574 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9473 16.783 0.498
1 -2 4 ( 23592) 1 1.8108 53.548 1.643
-1 0 1 ( 23676) 1 1.7085 17.212 0.671
1 -2 1 ( 23666) 1 1.6741 26.783 0.916
2 -3 2 ( 23605) 1 1.6143 51.519 1.469
1 -1 1 ( 23675) 1 1.6045 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1574 11.818 0.408
2 -3 4 ( 23535) 1 0.1711 39.817 1.037
1 -1 0 ( 23680) 1 0.1728 4.474 0.307
1 -1 3 ( 23641) 1 0.1864 30.744 0.975
2 -1 2 ( 23638) 1 0.3173 36.939 1.104
3 -3 3 ( 23533) 1 0.3243 49.829 1.238
#55 -169456.515 10919.523 0.031
Max. Min. Mean
ncs-epsn factor : 1.9658 0.1622 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9658 16.783 0.498
1 -2 4 ( 23592) 1 1.8016 53.548 1.643
-1 0 1 ( 23676) 1 1.7157 17.212 0.671
1 -2 1 ( 23666) 1 1.6656 26.783 0.916
4 -4 6 ( 23068) 1 1.6224 114.098 3.550
3 -3 4 ( 23467) 1 1.6130 60.500 1.468
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1622 11.818 0.408
1 -1 3 ( 23641) 1 0.1684 30.744 0.975
1 -1 0 ( 23680) 1 0.1691 4.474 0.307
2 -3 4 ( 23535) 1 0.1881 39.817 1.037
2 -1 2 ( 23638) 1 0.2783 36.939 1.104
3 -3 3 ( 23533) 1 0.3037 49.829 1.238
#56 -169456.071 10919.967 0.444
Max. Min. Mean
ncs-epsn factor : 1.9697 0.1610 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9697 16.783 0.498
1 -2 4 ( 23592) 1 1.8043 53.548 1.643
-1 0 1 ( 23676) 1 1.7175 17.212 0.671
1 -2 1 ( 23666) 1 1.6706 26.783 0.916
4 -4 6 ( 23068) 1 1.6308 114.098 3.550
3 -4 7 ( 23042) 1 1.6023 116.063 3.483
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1610 11.818 0.408
1 -1 0 ( 23680) 1 0.1663 4.474 0.307
1 -1 3 ( 23641) 1 0.1689 30.744 0.975
2 -3 4 ( 23535) 1 0.1800 39.817 1.037
2 -1 2 ( 23638) 1 0.2778 36.939 1.104
3 -3 3 ( 23533) 1 0.2928 49.829 1.238
#57 -169455.919 10920.119 0.152
Max. Min. Mean
ncs-epsn factor : 1.9695 0.1611 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9695 16.783 0.498
1 -2 4 ( 23592) 1 1.8043 53.548 1.643
-1 0 1 ( 23676) 1 1.7175 17.212 0.671
1 -2 1 ( 23666) 1 1.6703 26.783 0.916
4 -4 6 ( 23068) 1 1.6303 114.098 3.550
3 -4 7 ( 23042) 1 1.6021 116.063 3.483
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1611 11.818 0.408
1 -1 0 ( 23680) 1 0.1663 4.474 0.307
1 -1 3 ( 23641) 1 0.1688 30.744 0.975
2 -3 4 ( 23535) 1 0.1805 39.817 1.037
2 -1 2 ( 23638) 1 0.2778 36.939 1.104
3 -3 3 ( 23533) 1 0.2933 49.829 1.238
#58 -169455.911 10920.127 0.008
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 58 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-180376.038 -169455.911 10920.127
Ncs Translation Vector = 0.3294 -0.2119 0.3118
Rotational Deviation of NCS related structure = 15.4195 -17.5009 20.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9999 - 0.1447
Max. Min. Mean
ncs-epsn factor : 1.9695 0.1611 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9695 16.783 0.498
1 -2 4 ( 23592) 1 1.8043 53.548 1.643
-1 0 1 ( 23676) 1 1.7175 17.212 0.671
1 -2 1 ( 23666) 1 1.6703 26.783 0.916
4 -4 6 ( 23068) 1 1.6303 114.098 3.550
3 -4 7 ( 23042) 1 1.6021 116.063 3.483
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1611 11.818 0.408
1 -1 0 ( 23680) 1 0.1663 4.474 0.307
1 -1 3 ( 23641) 1 0.1688 30.744 0.975
2 -3 4 ( 23535) 1 0.1805 39.817 1.037
2 -1 2 ( 23638) 1 0.2778 36.939 1.104
3 -3 3 ( 23533) 1 0.2933 49.829 1.238
Performing Minimization...
Optimization statistics macrocycle #2
Cycle end-this-cycle change-from-start change-from-last
start -169455.911
Max. Min. Mean
ncs-epsn factor : 1.9690 0.1613 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9690 16.783 0.498
1 -2 4 ( 23592) 1 1.8043 53.548 1.643
-1 0 1 ( 23676) 1 1.7176 17.212 0.671
1 -2 1 ( 23666) 1 1.6695 26.783 0.916
4 -4 6 ( 23068) 1 1.6289 114.098 3.550
3 -4 7 ( 23042) 1 1.6014 116.063 3.483
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1613 11.818 0.408
1 -1 0 ( 23680) 1 0.1666 4.474 0.307
1 -1 3 ( 23641) 1 0.1683 30.744 0.975
2 -3 4 ( 23535) 1 0.1819 39.817 1.037
2 -1 2 ( 23638) 1 0.2777 36.939 1.104
3 -3 3 ( 23533) 1 0.2950 49.829 1.238
#1 -169455.892 0.019 0.019
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169455.911 -169455.892 0.019
Ncs Translation Vector = 0.3294 -0.2121 0.3119
Rotational Deviation of NCS related structure = 15.4195 -17.5009 20.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9999 - 0.1447
Max. Min. Mean
ncs-epsn factor : 1.9690 0.1613 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9690 16.783 0.498
1 -2 4 ( 23592) 1 1.8043 53.548 1.643
-1 0 1 ( 23676) 1 1.7176 17.212 0.671
1 -2 1 ( 23666) 1 1.6695 26.783 0.916
4 -4 6 ( 23068) 1 1.6289 114.098 3.550
3 -4 7 ( 23042) 1 1.6014 116.063 3.483
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1613 11.818 0.408
1 -1 0 ( 23680) 1 0.1666 4.474 0.307
1 -1 3 ( 23641) 1 0.1683 30.744 0.975
2 -3 4 ( 23535) 1 0.1819 39.817 1.037
2 -1 2 ( 23638) 1 0.2777 36.939 1.104
3 -3 3 ( 23533) 1 0.2950 49.829 1.238
Performing Minimization...
Optimization statistics macrocycle #3
Cycle end-this-cycle change-from-start change-from-last
start -169455.892
Max. Min. Mean
ncs-epsn factor : 1.9681 0.1618 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9681 16.783 0.498
1 -2 4 ( 23592) 1 1.8042 53.548 1.643
-1 0 1 ( 23676) 1 1.7177 17.212 0.671
1 -2 1 ( 23666) 1 1.6679 26.783 0.916
4 -4 6 ( 23068) 1 1.6266 114.098 3.550
3 -4 7 ( 23042) 1 1.6000 116.063 3.483
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1618 11.818 0.408
1 -1 0 ( 23680) 1 0.1670 4.474 0.307
1 -1 3 ( 23641) 1 0.1677 30.744 0.975
2 -3 4 ( 23535) 1 0.1844 39.817 1.037
2 -1 2 ( 23638) 1 0.2776 36.939 1.104
3 -3 3 ( 23533) 1 0.2976 49.829 1.238
#1 -169455.861 0.031 0.031
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169455.892 -169455.861 0.031
Ncs Translation Vector = 0.3293 -0.2125 0.3121
Rotational Deviation of NCS related structure = 15.4195 -17.5009 20.0000
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9999 - 0.1447
Max. Min. Mean
ncs-epsn factor : 1.9681 0.1618 0.9999
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
2 -2 3 ( 23606) 1 1.9681 16.783 0.498
1 -2 4 ( 23592) 1 1.8042 53.548 1.643
-1 0 1 ( 23676) 1 1.7177 17.212 0.671
1 -2 1 ( 23666) 1 1.6679 26.783 0.916
4 -4 6 ( 23068) 1 1.6266 114.098 3.550
3 -4 7 ( 23042) 1 1.6000 116.063 3.483
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.1618 11.818 0.408
1 -1 0 ( 23680) 1 0.1670 4.474 0.307
1 -1 3 ( 23641) 1 0.1677 30.744 0.975
2 -3 4 ( 23535) 1 0.1844 39.817 1.037
2 -1 2 ( 23638) 1 0.2776 36.939 1.104
3 -3 3 ( 23533) 1 0.2976 49.829 1.238
TNCS ROTATIONAL REFINEMENT #5 OF 5
----------------------------------
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 35 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-179928.216 -169454.713 10473.503
Ncs Translation Vector = 0.4317 -0.0295 0.5007
Rotational Deviation of NCS related structure = 20.0000 13.2952 12.8264
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.1535
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169454.713 -169454.696 0.018
Ncs Translation Vector = 0.4317 -0.0295 0.5007
Rotational Deviation of NCS related structure = 20.0000 13.2952 12.8264
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.1534
Performing Minimization...
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169454.696 -169454.658 0.038
Ncs Translation Vector = 0.4318 -0.0295 0.5006
Rotational Deviation of NCS related structure = 20.0000 13.2952 12.8264
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.1534
TNCS ROTATIONAL REFINEMENT #5 OF 5
----------------------------------
Initial Parameters
------------------
Ncs Translation Vector = 0.4928 -0.0072 0.4944
Rotational Deviation of NCS related structure = 0.2328 1.2047 0.8270
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9984 - 0.2835
Max. Min. Mean
ncs-epsn factor : 1.9977 0.0021 1.0006
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.9977 17.212 0.671
0 1 0 ( 23678) 1 1.9973 12.184 0.505
-1 1 1 ( 23674) 1 1.9972 13.050 0.556
1 -2 1 ( 23666) 1 1.9971 26.783 0.916
1 -1 1 ( 23675) 1 1.9970 35.124 1.669
0 -1 2 ( 23670) 1 1.9969 18.890 0.789
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 -1 1 ( 23677) 1 0.0021 11.818 0.408
1 -1 0 ( 23680) 1 0.0021 4.474 0.307
0 0 1 ( 23681) 1 0.0024 106.762 36.855
1 0 0 ( 23679) 1 0.0030 33.026 1.590
-1 0 2 ( 23669) 1 0.0032 51.481 2.901
1 -2 0 ( 23665) 1 0.0034 67.350 4.809
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start -179928.216
Max. Min. Mean
ncs-epsn factor : 1.8808 0.0722 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 3 2 ( 23384) 1 1.8808 114.979 3.353
1 2 2 ( 23542) 1 1.8629 61.197 1.840
-1 0 1 ( 23676) 1 1.8347 17.212 0.671
0 2 3 ( 23553) 1 1.8227 4.197 1.280
0 4 1 ( 23381) 1 1.8197 69.562 1.612
0 1 0 ( 23678) 1 1.8019 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 3 2 ( 23490) 1 0.0722 61.633 1.815
0 -1 1 ( 23677) 1 0.1002 11.818 0.408
1 0 0 ( 23679) 1 0.1346 33.026 1.590
1 -1 0 ( 23680) 1 0.1391 4.474 0.307
1 3 1 ( 23451) 1 0.1483 48.474 1.134
1 2 3 ( 23466) 1 0.1780 109.113 3.780
#1 -169540.214 10388.002 10388.002
Max. Min. Mean
ncs-epsn factor : 1.8768 0.0713 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 3 2 ( 23384) 1 1.8768 114.979 3.353
1 2 2 ( 23542) 1 1.8664 61.197 1.840
-1 0 1 ( 23676) 1 1.8333 17.212 0.671
0 2 3 ( 23553) 1 1.8225 4.197 1.280
0 4 1 ( 23381) 1 1.8199 69.562 1.612
0 1 0 ( 23678) 1 1.8002 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 3 2 ( 23490) 1 0.0713 61.633 1.815
0 -1 1 ( 23677) 1 0.1010 11.818 0.408
1 0 0 ( 23679) 1 0.1357 33.026 1.590
1 -1 0 ( 23680) 1 0.1403 4.474 0.307
1 3 1 ( 23451) 1 0.1450 48.474 1.134
1 2 3 ( 23466) 1 0.1826 109.113 3.780
#2 -169539.203 10389.013 1.012
Max. Min. Mean
ncs-epsn factor : 1.8833 0.0698 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 2 2 ( 23542) 1 1.8833 61.197 1.840
1 3 2 ( 23384) 1 1.8504 114.979 3.353
-1 0 1 ( 23676) 1 1.8252 17.212 0.671
0 2 3 ( 23553) 1 1.8181 4.197 1.280
0 4 1 ( 23381) 1 1.8180 69.562 1.612
0 1 0 ( 23678) 1 1.7904 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 3 2 ( 23490) 1 0.0698 61.633 1.815
0 -1 1 ( 23677) 1 0.1057 11.818 0.408
1 3 1 ( 23451) 1 0.1283 48.474 1.134
1 0 0 ( 23679) 1 0.1422 33.026 1.590
1 -1 0 ( 23680) 1 0.1472 4.474 0.307
1 2 3 ( 23466) 1 0.2119 109.113 3.780
#3 -169536.497 10391.719 2.706
Max. Min. Mean
ncs-epsn factor : 1.8832 0.0698 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 2 2 ( 23542) 1 1.8832 61.197 1.840
1 3 2 ( 23384) 1 1.8506 114.979 3.353
-1 0 1 ( 23676) 1 1.8253 17.212 0.671
0 2 3 ( 23553) 1 1.8181 4.197 1.280
0 4 1 ( 23381) 1 1.8180 69.562 1.612
0 1 0 ( 23678) 1 1.7905 12.184 0.505
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 3 2 ( 23490) 1 0.0698 61.633 1.815
0 -1 1 ( 23677) 1 0.1057 11.818 0.408
1 3 1 ( 23451) 1 0.1284 48.474 1.134
1 0 0 ( 23679) 1 0.1421 33.026 1.590
1 -1 0 ( 23680) 1 0.1471 4.474 0.307
1 2 3 ( 23466) 1 0.2116 109.113 3.780
#4 -169536.497 10391.719 0.000
Max. Min. Mean
ncs-epsn factor : 1.8385 0.0930 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
4 2 1 ( 23024) 1 1.8385 110.957 5.113
-1 -1 1 ( 23668) 1 1.7878 66.635 2.517
-1 0 1 ( 23676) 1 1.7839 17.212 0.671
2 0 0 ( 23652) 1 1.7584 50.748 1.667
1 -1 1 ( 23675) 1 1.7254 35.124 1.669
3 2 2 ( 23219) 1 1.7241 54.495 1.255
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.0930 33.026 1.590
0 -1 1 ( 23677) 1 0.1976 11.818 0.408
5 2 1 ( 22632) 1 0.1987 46.087 0.859
0 0 1 ( 23681) 1 0.2605 106.762 36.855
-2 0 1 ( 23656) 1 0.2686 31.648 1.205
3 2 1 ( 23294) 1 0.2693 22.086 0.506
#5 -169474.711 10453.505 61.786
Max. Min. Mean
ncs-epsn factor : 1.8350 0.0924 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
4 2 1 ( 23024) 1 1.8350 110.957 5.113
-1 -1 1 ( 23668) 1 1.7882 66.635 2.517
-1 0 1 ( 23676) 1 1.7835 17.212 0.671
2 0 0 ( 23652) 1 1.7606 50.748 1.667
1 -1 1 ( 23675) 1 1.7259 35.124 1.669
3 2 2 ( 23219) 1 1.7240 54.495 1.255
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.0924 33.026 1.590
0 -1 1 ( 23677) 1 0.1976 11.818 0.408
5 2 1 ( 22632) 1 0.1995 46.087 0.859
0 0 1 ( 23681) 1 0.2600 106.762 36.855
-2 0 1 ( 23656) 1 0.2688 31.648 1.205
1 -1 0 ( 23680) 1 0.2720 4.474 0.307
#6 -169474.709 10453.507 0.002
Max. Min. Mean
ncs-epsn factor : 1.8149 0.0928 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 -1 1 ( 23668) 1 1.8149 66.635 2.517
0 1 0 ( 23678) 1 1.7980 12.184 0.505
-1 0 1 ( 23676) 1 1.7897 17.212 0.671
2 0 0 ( 23652) 1 1.7583 50.748 1.667
5 2 2 ( 22501) 1 1.7442 71.692 1.388
4 3 1 ( 22694) 1 1.7029 72.027 1.391
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.0928 33.026 1.590
0 -1 1 ( 23677) 1 0.2027 11.818 0.408
1 -1 0 ( 23680) 1 0.2319 4.474 0.307
5 3 1 ( 22210) 1 0.2447 28.906 0.622
0 0 1 ( 23681) 1 0.2466 106.762 36.855
4 2 2 ( 22926) 1 0.2542 43.397 0.941
#7 -169472.423 10455.793 2.287
Max. Min. Mean
ncs-epsn factor : 1.8245 0.0946 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8245 12.184 0.505
-1 -1 1 ( 23668) 1 1.8165 66.635 2.517
-1 0 1 ( 23676) 1 1.7973 17.212 0.671
2 0 0 ( 23652) 1 1.7511 50.748 1.667
5 2 2 ( 22501) 1 1.7452 71.692 1.388
6 3 1 ( 21583) 1 1.7108 60.595 1.150
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.0946 33.026 1.590
0 -1 1 ( 23677) 1 0.2085 11.818 0.408
1 -1 0 ( 23680) 1 0.2235 4.474 0.307
0 0 1 ( 23681) 1 0.2314 106.762 36.855
1 1 0 ( 23663) 1 0.2342 66.667 2.476
-2 -1 1 ( 23625) 1 0.2558 38.794 1.196
#8 -169471.906 10456.310 0.517
Max. Min. Mean
ncs-epsn factor : 1.8245 0.0946 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8245 12.184 0.505
-1 -1 1 ( 23668) 1 1.8165 66.635 2.517
-1 0 1 ( 23676) 1 1.7973 17.212 0.671
2 0 0 ( 23652) 1 1.7511 50.748 1.667
5 2 2 ( 22501) 1 1.7452 71.692 1.388
6 3 1 ( 21583) 1 1.7108 60.595 1.150
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.0946 33.026 1.590
0 -1 1 ( 23677) 1 0.2085 11.818 0.408
1 -1 0 ( 23680) 1 0.2235 4.474 0.307
0 0 1 ( 23681) 1 0.2314 106.762 36.855
1 1 0 ( 23663) 1 0.2342 66.667 2.476
-2 -1 1 ( 23625) 1 0.2558 38.794 1.196
#9 -169471.906 10456.310 0.000
Max. Min. Mean
ncs-epsn factor : 1.8140 0.1089 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8140 17.212 0.671
0 1 0 ( 23678) 1 1.8030 12.184 0.505
-1 -1 1 ( 23668) 1 1.7855 66.635 2.517
5 2 2 ( 22501) 1 1.7460 71.692 1.388
4 3 1 ( 22694) 1 1.7179 72.027 1.391
6 2 1 ( 22121) 1 1.7076 52.547 0.972
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.1089 33.026 1.590
0 -1 1 ( 23677) 1 0.2000 11.818 0.408
0 0 1 ( 23681) 1 0.2043 106.762 36.855
1 -1 0 ( 23680) 1 0.2258 4.474 0.307
4 2 2 ( 22926) 1 0.2437 43.397 0.941
5 2 1 ( 22632) 1 0.2465 46.087 0.859
#10 -169468.842 10459.374 3.064
Max. Min. Mean
ncs-epsn factor : 1.8219 0.1189 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
-1 0 1 ( 23676) 1 1.8219 17.212 0.671
0 1 0 ( 23678) 1 1.8055 12.184 0.505
5 2 2 ( 22501) 1 1.7436 71.692 1.388
-1 -1 1 ( 23668) 1 1.7393 66.635 2.517
1 -1 1 ( 23675) 1 1.7188 35.124 1.669
1 0 1 ( 23673) 1 1.7108 26.464 1.226
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.1189 33.026 1.590
0 0 1 ( 23681) 1 0.1602 106.762 36.855
0 -1 1 ( 23677) 1 0.2030 11.818 0.408
1 -1 0 ( 23680) 1 0.2223 4.474 0.307
5 2 1 ( 22632) 1 0.2433 46.087 0.859
5 3 1 ( 22210) 1 0.2492 28.906 0.622
#11 -169467.041 10461.176 1.802
Max. Min. Mean
ncs-epsn factor : 1.8237 0.1301 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8237 12.184 0.505
-1 0 1 ( 23676) 1 1.8073 17.212 0.671
1 0 1 ( 23673) 1 1.7600 26.464 1.226
1 -1 1 ( 23675) 1 1.7276 35.124 1.669
6 2 1 ( 22121) 1 1.7168 52.547 0.972
5 2 2 ( 22501) 1 1.7117 71.692 1.388
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.1301 33.026 1.590
0 0 1 ( 23681) 1 0.1320 106.762 36.855
0 -1 1 ( 23677) 1 0.2099 11.818 0.408
1 -1 0 ( 23680) 1 0.2193 4.474 0.307
5 3 1 ( 22210) 1 0.2502 28.906 0.622
5 2 1 ( 22632) 1 0.2620 46.087 0.859
#12 -169465.314 10462.902 1.727
Max. Min. Mean
ncs-epsn factor : 1.8289 0.1265 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8289 12.184 0.505
-1 0 1 ( 23676) 1 1.7976 17.212 0.671
1 0 1 ( 23673) 1 1.7738 26.464 1.226
1 -1 1 ( 23675) 1 1.7300 35.124 1.669
6 2 1 ( 22121) 1 1.7182 52.547 0.972
5 2 2 ( 22501) 1 1.6955 71.692 1.388
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1265 106.762 36.855
1 0 0 ( 23679) 1 0.1339 33.026 1.590
0 -1 1 ( 23677) 1 0.2132 11.818 0.408
1 -1 0 ( 23680) 1 0.2197 4.474 0.307
5 3 1 ( 22210) 1 0.2533 28.906 0.622
5 2 1 ( 22632) 1 0.2688 46.087 0.859
#13 -169465.217 10462.999 0.097
Max. Min. Mean
ncs-epsn factor : 1.8365 0.1302 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8365 12.184 0.505
-1 0 1 ( 23676) 1 1.8188 17.212 0.671
1 0 1 ( 23673) 1 1.7504 26.464 1.226
-1 -1 1 ( 23668) 1 1.7273 66.635 2.517
6 2 1 ( 22121) 1 1.7260 52.547 0.972
1 -1 1 ( 23675) 1 1.7244 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.1302 33.026 1.590
0 0 1 ( 23681) 1 0.1315 106.762 36.855
0 -1 1 ( 23677) 1 0.1953 11.818 0.408
1 -1 0 ( 23680) 1 0.2147 4.474 0.307
5 2 1 ( 22632) 1 0.2840 46.087 0.859
1 1 0 ( 23663) 1 0.2849 66.667 2.476
#14 -169464.001 10464.216 1.216
Max. Min. Mean
ncs-epsn factor : 1.8365 0.1302 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8365 12.184 0.505
-1 0 1 ( 23676) 1 1.8188 17.212 0.671
1 0 1 ( 23673) 1 1.7504 26.464 1.226
-1 -1 1 ( 23668) 1 1.7273 66.635 2.517
6 2 1 ( 22121) 1 1.7260 52.547 0.972
1 -1 1 ( 23675) 1 1.7244 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.1302 33.026 1.590
0 0 1 ( 23681) 1 0.1315 106.762 36.855
0 -1 1 ( 23677) 1 0.1953 11.818 0.408
1 -1 0 ( 23680) 1 0.2147 4.474 0.307
5 2 1 ( 22632) 1 0.2840 46.087 0.859
1 1 0 ( 23663) 1 0.2849 66.667 2.476
#15 -169464.001 10464.216 0.000
Max. Min. Mean
ncs-epsn factor : 1.8474 0.1321 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8474 12.184 0.505
-1 0 1 ( 23676) 1 1.8246 17.212 0.671
-1 -1 1 ( 23668) 1 1.7584 66.635 2.517
1 0 1 ( 23673) 1 1.7297 26.464 1.226
6 2 1 ( 22121) 1 1.7199 52.547 0.972
1 -1 1 ( 23675) 1 1.7057 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.1321 33.026 1.590
0 0 1 ( 23681) 1 0.1375 106.762 36.855
0 -1 1 ( 23677) 1 0.1884 11.818 0.408
1 -1 0 ( 23680) 1 0.2190 4.474 0.307
1 1 0 ( 23663) 1 0.2620 66.667 2.476
0 1 1 ( 23671) 1 0.2926 19.267 0.689
#16 -169463.281 10464.935 0.719
Max. Min. Mean
ncs-epsn factor : 1.8535 0.1333 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8535 12.184 0.505
-1 0 1 ( 23676) 1 1.8279 17.212 0.671
-1 -1 1 ( 23668) 1 1.7757 66.635 2.517
1 0 1 ( 23673) 1 1.7160 26.464 1.226
6 2 1 ( 22121) 1 1.7158 52.547 0.972
1 -1 1 ( 23675) 1 1.6912 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.1333 33.026 1.590
0 0 1 ( 23681) 1 0.1419 106.762 36.855
0 -1 1 ( 23677) 1 0.1869 11.818 0.408
1 -1 0 ( 23680) 1 0.2227 4.474 0.307
1 1 0 ( 23663) 1 0.2480 66.667 2.476
0 1 1 ( 23671) 1 0.2911 19.267 0.689
#17 -169463.158 10465.058 0.123
Max. Min. Mean
ncs-epsn factor : 1.8533 0.1347 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8533 12.184 0.505
-1 0 1 ( 23676) 1 1.8237 17.212 0.671
-1 -1 1 ( 23668) 1 1.7663 66.635 2.517
1 0 1 ( 23673) 1 1.7254 26.464 1.226
6 2 1 ( 22121) 1 1.7125 52.547 0.972
1 -1 1 ( 23675) 1 1.6965 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.1347 33.026 1.590
0 0 1 ( 23681) 1 0.1377 106.762 36.855
0 -1 1 ( 23677) 1 0.1873 11.818 0.408
1 -1 0 ( 23680) 1 0.2230 4.474 0.307
1 1 0 ( 23663) 1 0.2506 66.667 2.476
0 1 1 ( 23671) 1 0.2837 19.267 0.689
#18 -169462.761 10465.455 0.398
Max. Min. Mean
ncs-epsn factor : 1.8533 0.1347 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8533 12.184 0.505
-1 0 1 ( 23676) 1 1.8237 17.212 0.671
-1 -1 1 ( 23668) 1 1.7663 66.635 2.517
1 0 1 ( 23673) 1 1.7254 26.464 1.226
6 2 1 ( 22121) 1 1.7125 52.547 0.972
1 -1 1 ( 23675) 1 1.6965 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 0 ( 23679) 1 0.1347 33.026 1.590
0 0 1 ( 23681) 1 0.1377 106.762 36.855
0 -1 1 ( 23677) 1 0.1873 11.818 0.408
1 -1 0 ( 23680) 1 0.2230 4.474 0.307
1 1 0 ( 23663) 1 0.2506 66.667 2.476
0 1 1 ( 23671) 1 0.2837 19.267 0.689
#19 -169462.761 10465.455 0.000
Max. Min. Mean
ncs-epsn factor : 1.8533 0.1337 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8533 12.184 0.505
-1 0 1 ( 23676) 1 1.8179 17.212 0.671
-1 -1 1 ( 23668) 1 1.7540 66.635 2.517
1 0 1 ( 23673) 1 1.7327 26.464 1.226
6 2 1 ( 22121) 1 1.7097 52.547 0.972
1 -1 1 ( 23675) 1 1.7006 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1337 106.762 36.855
1 0 0 ( 23679) 1 0.1380 33.026 1.590
0 -1 1 ( 23677) 1 0.1882 11.818 0.408
1 -1 0 ( 23680) 1 0.2241 4.474 0.307
1 1 0 ( 23663) 1 0.2559 66.667 2.476
0 1 1 ( 23671) 1 0.2760 19.267 0.689
#20 -169462.319 10465.897 0.441
Max. Min. Mean
ncs-epsn factor : 1.8533 0.1337 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8533 12.184 0.505
-1 0 1 ( 23676) 1 1.8179 17.212 0.671
-1 -1 1 ( 23668) 1 1.7540 66.635 2.517
1 0 1 ( 23673) 1 1.7327 26.464 1.226
6 2 1 ( 22121) 1 1.7097 52.547 0.972
1 -1 1 ( 23675) 1 1.7006 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1337 106.762 36.855
1 0 0 ( 23679) 1 0.1380 33.026 1.590
0 -1 1 ( 23677) 1 0.1882 11.818 0.408
1 -1 0 ( 23680) 1 0.2241 4.474 0.307
1 1 0 ( 23663) 1 0.2559 66.667 2.476
0 1 1 ( 23671) 1 0.2760 19.267 0.689
#21 -169462.319 10465.897 0.000
Max. Min. Mean
ncs-epsn factor : 1.8568 0.1311 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8568 12.184 0.505
-1 0 1 ( 23676) 1 1.8151 17.212 0.671
-1 -1 1 ( 23668) 1 1.7556 66.635 2.517
1 0 1 ( 23673) 1 1.7428 26.464 1.226
6 2 1 ( 22121) 1 1.7046 52.547 0.972
1 -1 1 ( 23675) 1 1.7013 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1311 106.762 36.855
1 0 0 ( 23679) 1 0.1367 33.026 1.590
0 -1 1 ( 23677) 1 0.1882 11.818 0.408
1 -1 0 ( 23680) 1 0.2262 4.474 0.307
1 1 0 ( 23663) 1 0.2438 66.667 2.476
0 1 1 ( 23671) 1 0.2651 19.267 0.689
#22 -169461.916 10466.301 0.404
Max. Min. Mean
ncs-epsn factor : 1.8568 0.1311 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8568 12.184 0.505
-1 0 1 ( 23676) 1 1.8151 17.212 0.671
-1 -1 1 ( 23668) 1 1.7556 66.635 2.517
1 0 1 ( 23673) 1 1.7428 26.464 1.226
6 2 1 ( 22121) 1 1.7045 52.547 0.972
1 -1 1 ( 23675) 1 1.7013 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1311 106.762 36.855
1 0 0 ( 23679) 1 0.1367 33.026 1.590
0 -1 1 ( 23677) 1 0.1882 11.818 0.408
1 -1 0 ( 23680) 1 0.2262 4.474 0.307
1 1 0 ( 23663) 1 0.2438 66.667 2.476
0 1 1 ( 23671) 1 0.2651 19.267 0.689
#23 -169461.916 10466.301 0.000
Max. Min. Mean
ncs-epsn factor : 1.8572 0.1308 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8572 12.184 0.505
-1 0 1 ( 23676) 1 1.8105 17.212 0.671
-1 -1 1 ( 23668) 1 1.7497 66.635 2.517
1 0 1 ( 23673) 1 1.7445 26.464 1.226
6 2 1 ( 22121) 1 1.7043 52.547 0.972
1 -1 1 ( 23675) 1 1.6996 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1308 106.762 36.855
1 0 0 ( 23679) 1 0.1385 33.026 1.590
0 -1 1 ( 23677) 1 0.1906 11.818 0.408
1 -1 0 ( 23680) 1 0.2285 4.474 0.307
1 1 0 ( 23663) 1 0.2441 66.667 2.476
0 1 1 ( 23671) 1 0.2616 19.267 0.689
#24 -169461.700 10466.516 0.216
Max. Min. Mean
ncs-epsn factor : 1.8572 0.1308 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8572 12.184 0.505
-1 0 1 ( 23676) 1 1.8105 17.212 0.671
-1 -1 1 ( 23668) 1 1.7497 66.635 2.517
1 0 1 ( 23673) 1 1.7445 26.464 1.226
6 2 1 ( 22121) 1 1.7043 52.547 0.972
1 -1 1 ( 23675) 1 1.6996 35.124 1.669
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1308 106.762 36.855
1 0 0 ( 23679) 1 0.1385 33.026 1.590
0 -1 1 ( 23677) 1 0.1906 11.818 0.408
1 -1 0 ( 23680) 1 0.2285 4.474 0.307
1 1 0 ( 23663) 1 0.2441 66.667 2.476
0 1 1 ( 23671) 1 0.2616 19.267 0.689
#25 -169461.700 10466.516 0.000
Max. Min. Mean
ncs-epsn factor : 1.8628 0.1189 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8628 12.184 0.505
-1 0 1 ( 23676) 1 1.8176 17.212 0.671
1 0 1 ( 23673) 1 1.7659 26.464 1.226
-1 -1 1 ( 23668) 1 1.7557 66.635 2.517
1 -1 1 ( 23675) 1 1.7169 35.124 1.669
-1 1 1 ( 23674) 1 1.7051 13.050 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1189 106.762 36.855
1 0 0 ( 23679) 1 0.1354 33.026 1.590
0 -1 1 ( 23677) 1 0.1812 11.818 0.408
1 -1 0 ( 23680) 1 0.2207 4.474 0.307
1 1 0 ( 23663) 1 0.2322 66.667 2.476
0 1 1 ( 23671) 1 0.2394 19.267 0.689
#26 -169459.232 10468.984 2.467
Max. Min. Mean
ncs-epsn factor : 1.8628 0.1189 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8628 12.184 0.505
-1 0 1 ( 23676) 1 1.8176 17.212 0.671
1 0 1 ( 23673) 1 1.7659 26.464 1.226
-1 -1 1 ( 23668) 1 1.7557 66.635 2.517
1 -1 1 ( 23675) 1 1.7169 35.124 1.669
-1 1 1 ( 23674) 1 1.7051 13.050 0.556
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1189 106.762 36.855
1 0 0 ( 23679) 1 0.1354 33.026 1.590
0 -1 1 ( 23677) 1 0.1812 11.818 0.408
1 -1 0 ( 23680) 1 0.2207 4.474 0.307
1 1 0 ( 23663) 1 0.2322 66.667 2.476
0 1 1 ( 23671) 1 0.2394 19.267 0.689
#27 -169459.232 10468.984 0.000
Max. Min. Mean
ncs-epsn factor : 1.8614 0.1171 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8614 12.184 0.505
-1 0 1 ( 23676) 1 1.8011 17.212 0.671
1 0 1 ( 23673) 1 1.7795 26.464 1.226
-1 -1 1 ( 23668) 1 1.7313 66.635 2.517
1 -1 1 ( 23675) 1 1.7186 35.124 1.669
6 2 1 ( 22121) 1 1.7038 52.547 0.972
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1171 106.762 36.855
1 0 0 ( 23679) 1 0.1384 33.026 1.590
0 -1 1 ( 23677) 1 0.1905 11.818 0.408
1 -1 0 ( 23680) 1 0.2259 4.474 0.307
0 1 1 ( 23671) 1 0.2299 19.267 0.689
1 1 0 ( 23663) 1 0.2352 66.667 2.476
#28 -169457.888 10470.329 1.345
Max. Min. Mean
ncs-epsn factor : 1.8601 0.1107 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8601 12.184 0.505
1 0 1 ( 23673) 1 1.8158 26.464 1.226
-1 0 1 ( 23676) 1 1.7867 17.212 0.671
1 -1 1 ( 23675) 1 1.7453 35.124 1.669
1 1 1 ( 23645) 1 1.7079 52.410 1.510
-1 -1 1 ( 23668) 1 1.7046 66.635 2.517
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1107 106.762 36.855
1 0 0 ( 23679) 1 0.1338 33.026 1.590
0 -1 1 ( 23677) 1 0.1942 11.818 0.408
0 1 1 ( 23671) 1 0.2172 19.267 0.689
1 -1 0 ( 23680) 1 0.2193 4.474 0.307
1 1 0 ( 23663) 1 0.2357 66.667 2.476
#29 -169456.593 10471.623 1.295
Max. Min. Mean
ncs-epsn factor : 1.8556 0.1072 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8556 12.184 0.505
1 0 1 ( 23673) 1 1.8550 26.464 1.226
1 -1 1 ( 23675) 1 1.7777 35.124 1.669
-1 0 1 ( 23676) 1 1.7626 17.212 0.671
1 1 1 ( 23645) 1 1.7392 52.410 1.510
0 0 2 ( 23672) 1 1.7091 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1072 106.762 36.855
1 0 0 ( 23679) 1 0.1304 33.026 1.590
0 -1 1 ( 23677) 1 0.2065 11.818 0.408
0 1 1 ( 23671) 1 0.2071 19.267 0.689
1 -1 0 ( 23680) 1 0.2075 4.474 0.307
1 1 0 ( 23663) 1 0.2492 66.667 2.476
#30 -169455.811 10472.406 0.782
Max. Min. Mean
ncs-epsn factor : 1.8601 0.1072 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
1 0 1 ( 23673) 1 1.8601 26.464 1.226
0 1 0 ( 23678) 1 1.8549 12.184 0.505
1 -1 1 ( 23675) 1 1.7818 35.124 1.669
-1 0 1 ( 23676) 1 1.7587 17.212 0.671
1 1 1 ( 23645) 1 1.7431 52.410 1.510
0 0 2 ( 23672) 1 1.7092 133.957 45.396
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1072 106.762 36.855
1 0 0 ( 23679) 1 0.1300 33.026 1.590
1 -1 0 ( 23680) 1 0.2059 4.474 0.307
0 1 1 ( 23671) 1 0.2061 19.267 0.689
0 -1 1 ( 23677) 1 0.2089 11.818 0.408
1 1 0 ( 23663) 1 0.2513 66.667 2.476
#31 -169455.809 10472.407 0.001
Max. Min. Mean
ncs-epsn factor : 1.8511 0.1059 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8511 12.184 0.505
1 0 1 ( 23673) 1 1.8400 26.464 1.226
1 -1 1 ( 23675) 1 1.7763 35.124 1.669
-1 0 1 ( 23676) 1 1.7693 17.212 0.671
0 0 2 ( 23672) 1 1.7134 133.957 45.396
1 1 1 ( 23645) 1 1.7050 52.410 1.510
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1059 106.762 36.855
1 0 0 ( 23679) 1 0.1357 33.026 1.590
1 -1 0 ( 23680) 1 0.2042 4.474 0.307
0 -1 1 ( 23677) 1 0.2053 11.818 0.408
0 1 1 ( 23671) 1 0.2142 19.267 0.689
1 1 0 ( 23663) 1 0.2709 66.667 2.476
#32 -169454.990 10473.226 0.819
Max. Min. Mean
ncs-epsn factor : 1.8536 0.1058 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8536 12.184 0.505
1 0 1 ( 23673) 1 1.8372 26.464 1.226
-1 0 1 ( 23676) 1 1.7729 17.212 0.671
1 -1 1 ( 23675) 1 1.7723 35.124 1.669
0 0 2 ( 23672) 1 1.7136 133.957 45.396
1 1 1 ( 23645) 1 1.7088 52.410 1.510
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1058 106.762 36.855
1 0 0 ( 23679) 1 0.1352 33.026 1.590
0 -1 1 ( 23677) 1 0.2015 11.818 0.408
1 -1 0 ( 23680) 1 0.2069 4.474 0.307
0 1 1 ( 23671) 1 0.2133 19.267 0.689
1 1 0 ( 23663) 1 0.2623 66.667 2.476
#33 -169454.721 10473.495 0.269
Max. Min. Mean
ncs-epsn factor : 1.8536 0.1058 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8536 12.184 0.505
1 0 1 ( 23673) 1 1.8372 26.464 1.226
-1 0 1 ( 23676) 1 1.7729 17.212 0.671
1 -1 1 ( 23675) 1 1.7723 35.124 1.669
0 0 2 ( 23672) 1 1.7136 133.957 45.396
1 1 1 ( 23645) 1 1.7088 52.410 1.510
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1058 106.762 36.855
1 0 0 ( 23679) 1 0.1352 33.026 1.590
0 -1 1 ( 23677) 1 0.2015 11.818 0.408
1 -1 0 ( 23680) 1 0.2069 4.474 0.307
0 1 1 ( 23671) 1 0.2133 19.267 0.689
1 1 0 ( 23663) 1 0.2623 66.667 2.476
#34 -169454.721 10473.495 0.000
Max. Min. Mean
ncs-epsn factor : 1.8536 0.1058 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8536 12.184 0.505
1 0 1 ( 23673) 1 1.8372 26.464 1.226
-1 0 1 ( 23676) 1 1.7729 17.212 0.671
1 -1 1 ( 23675) 1 1.7723 35.124 1.669
0 0 2 ( 23672) 1 1.7136 133.957 45.396
1 1 1 ( 23645) 1 1.7088 52.410 1.510
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1058 106.762 36.855
1 0 0 ( 23679) 1 0.1352 33.026 1.590
0 -1 1 ( 23677) 1 0.2015 11.818 0.408
1 -1 0 ( 23680) 1 0.2069 4.474 0.307
0 1 1 ( 23671) 1 0.2133 19.267 0.689
1 1 0 ( 23663) 1 0.2623 66.667 2.476
#35 -169454.713 10473.503 0.008
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 35 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-179928.216 -169454.713 10473.503
Ncs Translation Vector = 0.4317 -0.0295 0.5007
Rotational Deviation of NCS related structure = 20.0000 13.2952 12.8264
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.1535
Max. Min. Mean
ncs-epsn factor : 1.8536 0.1058 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8536 12.184 0.505
1 0 1 ( 23673) 1 1.8372 26.464 1.226
-1 0 1 ( 23676) 1 1.7729 17.212 0.671
1 -1 1 ( 23675) 1 1.7723 35.124 1.669
0 0 2 ( 23672) 1 1.7136 133.957 45.396
1 1 1 ( 23645) 1 1.7088 52.410 1.510
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1058 106.762 36.855
1 0 0 ( 23679) 1 0.1352 33.026 1.590
0 -1 1 ( 23677) 1 0.2015 11.818 0.408
1 -1 0 ( 23680) 1 0.2069 4.474 0.307
0 1 1 ( 23671) 1 0.2133 19.267 0.689
1 1 0 ( 23663) 1 0.2623 66.667 2.476
Performing Minimization...
Optimization statistics macrocycle #2
Cycle end-this-cycle change-from-start change-from-last
start -169454.713
Max. Min. Mean
ncs-epsn factor : 1.8536 0.1058 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8536 12.184 0.505
1 0 1 ( 23673) 1 1.8373 26.464 1.226
-1 0 1 ( 23676) 1 1.7731 17.212 0.671
1 -1 1 ( 23675) 1 1.7723 35.124 1.669
0 0 2 ( 23672) 1 1.7136 133.957 45.396
1 1 1 ( 23645) 1 1.7089 52.410 1.510
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1058 106.762 36.855
1 0 0 ( 23679) 1 0.1351 33.026 1.590
0 -1 1 ( 23677) 1 0.2014 11.818 0.408
1 -1 0 ( 23680) 1 0.2068 4.474 0.307
0 1 1 ( 23671) 1 0.2133 19.267 0.689
1 1 0 ( 23663) 1 0.2621 66.667 2.476
#1 -169454.696 0.018 0.018
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169454.713 -169454.696 0.018
Ncs Translation Vector = 0.4317 -0.0295 0.5007
Rotational Deviation of NCS related structure = 20.0000 13.2952 12.8264
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.1534
Max. Min. Mean
ncs-epsn factor : 1.8536 0.1058 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8536 12.184 0.505
1 0 1 ( 23673) 1 1.8373 26.464 1.226
-1 0 1 ( 23676) 1 1.7731 17.212 0.671
1 -1 1 ( 23675) 1 1.7723 35.124 1.669
0 0 2 ( 23672) 1 1.7136 133.957 45.396
1 1 1 ( 23645) 1 1.7089 52.410 1.510
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1058 106.762 36.855
1 0 0 ( 23679) 1 0.1351 33.026 1.590
0 -1 1 ( 23677) 1 0.2014 11.818 0.408
1 -1 0 ( 23680) 1 0.2068 4.474 0.307
0 1 1 ( 23671) 1 0.2133 19.267 0.689
1 1 0 ( 23663) 1 0.2621 66.667 2.476
Performing Minimization...
Optimization statistics macrocycle #3
Cycle end-this-cycle change-from-start change-from-last
start -169454.696
Max. Min. Mean
ncs-epsn factor : 1.8537 0.1058 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8537 12.184 0.505
1 0 1 ( 23673) 1 1.8372 26.464 1.226
-1 0 1 ( 23676) 1 1.7734 17.212 0.671
1 -1 1 ( 23675) 1 1.7722 35.124 1.669
0 0 2 ( 23672) 1 1.7136 133.957 45.396
1 1 1 ( 23645) 1 1.7090 52.410 1.510
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1058 106.762 36.855
1 0 0 ( 23679) 1 0.1349 33.026 1.590
0 -1 1 ( 23677) 1 0.2013 11.818 0.408
1 -1 0 ( 23680) 1 0.2068 4.474 0.307
0 1 1 ( 23671) 1 0.2133 19.267 0.689
1 1 0 ( 23663) 1 0.2618 66.667 2.476
#1 -169454.658 0.038 0.038
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (100) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
-169454.696 -169454.658 0.038
Ncs Translation Vector = 0.4318 -0.0295 0.5006
Rotational Deviation of NCS related structure = 20.0000 13.2952 12.8264
for effective molecular radius = 8.344
D corresponding to RMS deviation of NCS related structure:
Range (Resolution 25.690 - 0.904): 0.9609 - 0.1534
Max. Min. Mean
ncs-epsn factor : 1.8537 0.1058 1.0000
First 6 highest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 1 0 ( 23678) 1 1.8537 12.184 0.505
1 0 1 ( 23673) 1 1.8372 26.464 1.226
-1 0 1 ( 23676) 1 1.7734 17.212 0.671
1 -1 1 ( 23675) 1 1.7722 35.124 1.669
0 0 2 ( 23672) 1 1.7136 133.957 45.396
1 1 1 ( 23645) 1 1.7090 52.410 1.510
First 6 lowest ncs-epsn factor reflections:
H K L (refl#) epsn epsn' F SIGF
0 0 1 ( 23681) 1 0.1058 106.762 36.855
1 0 0 ( 23679) 1 0.1349 33.026 1.590
0 -1 1 ( 23677) 1 0.2013 11.818 0.408
1 -1 0 ( 23680) 1 0.2068 4.474 0.307
0 1 1 ( 23671) 1 0.2133 19.267 0.689
1 1 0 ( 23663) 1 0.2618 66.667 2.476
TRANSLATIONAL NCS ROTATIONAL REFINEMENT RESULTS
-----------------------------------------------
Initial Rotation perturbations
------------------------------
Test rotation #1 = +0.0 +0.0 +0.0
Test rotation #2 = +0.2 -0.6 -0.4
Test rotation #3 = +0.2 +0.8 -0.4
Test rotation #4 = +1.0 -0.1 +0.8
Test rotation #5 = +0.2 +1.2 +0.8
Best Translational NCS Refinement Parameters
--------------------------------------------
Test rotation #3
with final rotation = 9.1662 16.7964 -13.3137
refined from initial rotation = 0.2328 0.7568 -0.4399
with final translation = 0.5573 -0.0566 0.4465
refined from initial translation = 0.4928 -0.0072 0.4944
with likelihood = -169440
Table of Results of Refinements from Perturbed Starting Rotations
-----------------------------------------------------------------
Trial Initial Rot'n Refined Rot'n (Angle) Refined Translation Likelihood
# 1 +0.0 +0.0 +0.0 +0.0 +0.0 +0.0 ( 0.0) +0.447 -0.082 +0.412 -169486.6
# 2 +0.2 -0.6 -0.4 +11.9 -11.8 -16.2 (-22.4) +0.536 -0.049 +0.449 -169450.0
# 3 +0.2 +0.8 -0.4 +9.2 +16.8 -13.3 (24.0) +0.557 -0.057 +0.446 -169440.2 *
# 4 +1.0 -0.1 +0.8 +15.4 -17.5 +20.0 (32.1) +0.329 -0.212 +0.312 -169455.9
# 5 +0.2 +1.2 +0.8 +20.0 +13.3 +12.8 (26.0) +0.432 -0.029 +0.501 -169454.7
Translational NCS rotation angle 9.16622 16.7964 -13.3137
for translational NCS translation vector 0.557 -0.057 0.446
D corresponding to RMS deviation of NCS related structure:
Range (low resolution - high resolution): 0.9609 - 0.0736
Intensity Moments after tNCS (best) refinement
----------------------------------------------
2nd Moment = /^2 == /^2
Untwinned Perfect Twin
2nd Moment Centric: 3.0 2.0
2nd Moment Acentric: 2.0 1.5
Measured
2nd Moment Acentric: 2.16
Resolution for Twin Analysis (85% I/SIGI > 3): 1.02A (HiRes=0.90A)
$TABLE : Intensity distribution after tNCS (best) refinement:
$GRAPHS
:Cumulative intensity distribution (acentric only):N:1,2,3,4:
$$
Z ACent_theor ACent_twin ACent_obser
$$ loggraph $$
0 0 0 0
0.04 0.0392106 0.0030343 0.0365841
0.08 0.0768837 0.0115132 0.0822873
0.12 0.11308 0.0245815 0.122304
0.16 0.147856 0.0414833 0.156796
0.2 0.181269 0.0615519 0.191396
0.24 0.213372 0.0842006 0.227926
0.28 0.244216 0.108914 0.257859
0.32 0.273851 0.13524 0.289776
0.36 0.302324 0.162786 0.317831
0.4 0.32968 0.191208 0.344974
0.44 0.355964 0.220208 0.372278
0.48 0.381217 0.24953 0.396578
0.52 0.405479 0.278952 0.422165
0.56 0.428791 0.308287 0.445124
0.6 0.451188 0.337373 0.466098
0.64 0.472708 0.366075 0.488789
0.68 0.493383 0.394281 0.509602
0.72 0.513248 0.421896 0.528055
0.76 0.532334 0.448846 0.546722
0.8 0.550671 0.475069 0.564532
0.84 0.56829 0.500518 0.581
0.88 0.585217 0.525156 0.5972
0.92 0.601481 0.548959 0.613507
0.96 0.617107 0.571908 0.630404
1 0.632121 0.593994 0.644512
1.04 0.646545 0.615215 0.658942
1.08 0.660404 0.635573 0.673211
1.12 0.67372 0.655074 0.687748
1.16 0.686514 0.673732 0.70073
1.2 0.698806 0.691559 0.711887
1.24 0.710616 0.708574 0.72342
1.28 0.721963 0.724795 0.733773
1.32 0.732865 0.740245 0.743053
1.36 0.743339 0.754946 0.752494
1.4 0.753403 0.768922 0.76215
1.44 0.763072 0.782197 0.771752
1.48 0.772362 0.794797 0.780657
1.52 0.781288 0.806747 0.788917
1.56 0.789864 0.818072 0.796374
1.6 0.798103 0.828799 0.803508
1.64 0.80602 0.838951 0.811072
1.68 0.813626 0.848554 0.816919
1.72 0.820934 0.857633 0.823678
1.76 0.827955 0.866211 0.830705
1.8 0.834701 0.874311 0.836927
1.84 0.841183 0.881957 0.842345
1.88 0.84741 0.889169 0.848836
1.92 0.853393 0.895971 0.85479
1.96 0.859142 0.902382 0.85994
2 0.864665 0.908422 0.86509
$$
Histogram of Epsilon Factors
----------------------------
Minimum EpsFac = 0.0889
Maximum EpsFac = 1.8519
Mean EpsFac = 1.0000 for 23681 reflections
Mid EpsFac Bin Value
| 0 4609 9218 13827 18436 23045
V | | | | | |
0.0
0.1 * (2)
0.2 * (2)
0.3 * (3)
0.4 * (5)
0.5 * (11)
0.6 * (26)
0.7 * (43)
0.8 * (57)
0.9 * (171)
1.0 ************************************************** (23045)
1.1 * (158)
1.2 * (65)
1.3 * (42)
1.4 * (23)
1.5 * (15)
1.6 * (5)
1.7 * (4)
1.8 * (3)
1.9 * (1)
2.0
-------------------------------------------------------------------------------------
Warning: Large non-origin Patterson peak indicates that translational NCS is present:
correction factors applied
-------------------------------------------------------------------------------------
tNCS/Twin Detection Table
-------------------------
NCS translation vector = 0.557 -0.057 0.446
-Second Moments-
Centric Acentric P-value, untwinned
Theoretical values for untwinned 3.00 2.00
Theoretical values for perfect twin 2.00 1.50
Initial (data as input) 0.00 2.19+/-0.045 1
After Anisotropy Correction 0.00 2.18+/-0.044 1
After Anisotropy and tNCS Correction 0.00 2.16+/-0.042 1
Resolution for Twin Analysis (85% I/SIGI > 3): 1.02A (HiRes=0.90A)
------------
OUTPUT FILES
------------
No mtz file results
CPU Time: 0 days 0 hrs 0 mins 51.11 secs ( 51.11 secs)
Finished: Sun Aug 25 21:57:53 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Input Search Components
-----------------------
Ensemble autoMR : #copies = 3
-------------------------------------------------------------------------------------
Warning: Number of search copies not divisible by 2: Translational NCS correction not
used
-------------------------------------------------------------------------------------
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Search Order (next search *):
#1: Ensemble autoMR *
#2: Ensemble autoMR
#3: Ensemble autoMR
CPU Time: 0 days 0 hrs 0 mins 51.12 secs ( 51.12 secs)
Finished: Sun Aug 25 21:57:53 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT ROTATION FUNCTION 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
--------------------------
DATA FOR ROTATION FUNCTION
--------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 0.90 25.69 (23679)
Space Group Name (Number): P 1 (1)
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (23679)
- half number of centrics (0/2)
= -23679
With correction for SigF,
Wilson log(likelihood) = -23643.7
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1:
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #1 with respect to the real structure is 0.91
The input RmsD of model #2 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #2 with respect to the real structure is 0.91
The input RmsD of model #3 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #3 with respect to the real structure is 0.91
The input RmsD of model #4 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #4 with respect to the real structure is 0.91
The input RmsD of model #5 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #5 with respect to the real structure is 0.91
The input RmsD of model #6 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #6 with respect to the real structure is 0.91
The input RmsD of model #7 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #7 with respect to the real structure is 0.91
The input RmsD of model #8 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #8 with respect to the real structure is 0.91
The input RmsD of model #9 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #9 with respect to the real structure is 0.91
The input RmsD of model #10 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #10 with respect to the real structure is 0.91
The input RmsD of model #11 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #11 with respect to the real structure is 0.91
The input RmsD of model #12 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #12 with respect to the real structure is 0.91
The input RmsD of model #13 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #13 with respect to the real structure is 0.91
The input RmsD of model #14 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #14 with respect to the real structure is 0.91
The input RmsD of model #15 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #15 with respect to the real structure is 0.91
The input RmsD of model #16 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #16 with respect to the real structure is 0.91
The input RmsD of model #17 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #17 with respect to the real structure is 0.91
The input RmsD of model #18 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #18 with respect to the real structure is 0.91
The input RmsD of model #19 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #19 with respect to the real structure is 0.91
The input RmsD of model #20 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #20 with respect to the real structure is 0.91
The input RmsD of model #21 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #21 with respect to the real structure is 0.91
The input RmsD of model #22 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #22 with respect to the real structure is 0.91
The input RmsD of model #23 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #23 with respect to the real structure is 0.91
The input RmsD of model #24 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #24 with respect to the real structure is 0.91
The input RmsD of model #25 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #25 with respect to the real structure is 0.91
The input RmsD of model #26 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #26 with respect to the real structure is 0.91
The input RmsD of model #27 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #27 with respect to the real structure is 0.91
The input RmsD of model #28 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #28 with respect to the real structure is 0.91
The input RmsD of model #29 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #29 with respect to the real structure is 0.91
The input RmsD of model #30 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #30 with respect to the real structure is 0.91
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.007650
Final VRMS delta = 0.000000
RMSD upper limit(s): 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92
RMSD lower limit(s): 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91
Averages calculated from contents of pdb file(s)
Average molecular weight = 490.71
The unit cell for interpolation will be in a box equal to BOXSCALE times the
maximum extent of all the model
The extent of the model is: 14.6487 9.90943 8.27137
The boxscale is: 4
Unit Cell: 58.59 39.64 33.09 90.00 90.00 90.00
Resolution of Electron Density
The resolution will be extended so that interpolation can occur at the limit
The resolution limit for saved Ewald maps is 0.867168
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [ 0.720 -0.416 0.555]
[ 0.588 0.791 -0.170]
[-0.368 0.449 0.814]
Rotation (Euler): ( 342.970 35.490 50.631)
Translation: ( 0.119 -0.780 -0.329)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 240 160 128
Spreading calculation onto 16 threads.
Electron Density Calculation
0% 100%
|===============| DONE
Spreading calculation onto 16 threads.
Weighting Structure Factors
0% 100%
|=================| DONE
Ensembling Table
----------------
Ensemble Mean-Radius Model# Initial-RMS
autoMR 5.47 1 0.912
2 0.912
3 0.912
4 0.912
5 0.912
6 0.912
7 0.912
8 0.912
9 0.912
10 0.912
11 0.912
12 0.912
13 0.912
14 0.912
15 0.912
16 0.912
17 0.912
18 0.912
19 0.912
20 0.912
21 0.912
22 0.912
23 0.912
24 0.912
25 0.912
26 0.912
27 0.912
28 0.912
29 0.912
30 0.912
Ensemble Generation: autoMR
---------------------------
Ensemble configured for spherical harmonic decomposition
PDB file # 1:
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #1 with respect to the real structure is 0.91
The input RmsD of model #2 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #2 with respect to the real structure is 0.91
The input RmsD of model #3 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #3 with respect to the real structure is 0.91
The input RmsD of model #4 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #4 with respect to the real structure is 0.91
The input RmsD of model #5 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #5 with respect to the real structure is 0.91
The input RmsD of model #6 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #6 with respect to the real structure is 0.91
The input RmsD of model #7 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #7 with respect to the real structure is 0.91
The input RmsD of model #8 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #8 with respect to the real structure is 0.91
The input RmsD of model #9 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #9 with respect to the real structure is 0.91
The input RmsD of model #10 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #10 with respect to the real structure is 0.91
The input RmsD of model #11 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #11 with respect to the real structure is 0.91
The input RmsD of model #12 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #12 with respect to the real structure is 0.91
The input RmsD of model #13 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #13 with respect to the real structure is 0.91
The input RmsD of model #14 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #14 with respect to the real structure is 0.91
The input RmsD of model #15 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #15 with respect to the real structure is 0.91
The input RmsD of model #16 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #16 with respect to the real structure is 0.91
The input RmsD of model #17 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #17 with respect to the real structure is 0.91
The input RmsD of model #18 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #18 with respect to the real structure is 0.91
The input RmsD of model #19 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #19 with respect to the real structure is 0.91
The input RmsD of model #20 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #20 with respect to the real structure is 0.91
The input RmsD of model #21 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #21 with respect to the real structure is 0.91
The input RmsD of model #22 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #22 with respect to the real structure is 0.91
The input RmsD of model #23 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #23 with respect to the real structure is 0.91
The input RmsD of model #24 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #24 with respect to the real structure is 0.91
The input RmsD of model #25 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #25 with respect to the real structure is 0.91
The input RmsD of model #26 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #26 with respect to the real structure is 0.91
The input RmsD of model #27 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #27 with respect to the real structure is 0.91
The input RmsD of model #28 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #28 with respect to the real structure is 0.91
The input RmsD of model #29 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #29 with respect to the real structure is 0.91
The input RmsD of model #30 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #30 with respect to the real structure is 0.91
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.007650
Final VRMS delta = 0.000000
RMSD upper limit(s): 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92
RMSD lower limit(s): 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91
Averages calculated from contents of pdb file(s)
Average molecular weight = 490.71
Integration Sphere
The integration sphere is: 10.9432
The unit cell will be a box equal to the extent of the model + integration
sphere + resolution
The resolution limit is: 0.904138
Unit Cell: 26.50 21.76 20.12 90.00 90.00 90.00
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [ 0.720 -0.416 0.555]
[ 0.588 0.791 -0.170]
[-0.368 0.449 0.814]
Rotation (Euler): ( 342.970 35.490 50.631)
Translation: ( 0.119 -0.780 -0.329)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 100 80 80
Spreading calculation onto 16 threads.
Electron Density Calculation
0% 100%
|===============| DONE
Spreading calculation onto 16 threads.
Weighting Structure Factors
0% 100%
|===| DONE
-------------------------
ROTATION FUNCTION #1 OF 1
-------------------------
Search Ensemble: autoMR
Sampling: 4.73 degrees
Known MR solutions
(empty solution set - no components)
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00714049
Sigma of Scores: 7.70424
Highest Score: 32.2172
Highest Z-score: 4.18082
Lowest Score: -29.6305
Lowest Z-score: -3.84692
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.2172 scaled to 100.
Mean 0.00714049 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 508 sites over 67.5% of top
508 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.18
2 272.3 113.4 140.5 96.5 4.03
3 91.9 110.2 136.6 96.4 4.03
#SITES = 508: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.511565
3 96.415416
$$
Top 508 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #1 of 1
0% 100%
|=================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #1 of 1
0% 100%
|=================================| DONE
Mean Score (Sigma): -6.75648 (4.17)
Highest Score (Z-score): 11.2991 (4.33)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 50 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 3 91.9 110.2 136.6 +11.30 4.33 0.0 15 96.4/ 96.4
2 4 274.2 74.3 315.1 +11.12 4.28 175.5 21 95.2/ 95.2
3 1 269.9 71.6 319.6 +10.47 4.13 178.2 2 100.0/100.0
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 11.299096 15
2 11.124013 21
3 10.473932 2
4 10.405502 4
5 10.087425 23
6 9.104490 1
7 8.975036 15
8 8.848046 4
9 8.826520 7
10 8.813527 2
11 8.803700 2
12 8.778693 3
13 8.700785 8
14 8.699841 4
15 8.476351 4
16 8.463789 5
17 8.461829 2
18 8.339758 6
19 8.264418 15
20 8.158174 3
21 7.907813 1
22 7.867669 1
23 7.789811 2
24 7.711241 1
25 7.691170 3
26 7.654467 2
27 7.632740 1
28 7.551141 3
29 7.534321 5
30 7.528841 4
31 7.528197 3
32 7.459963 1
33 7.447433 1
34 7.409565 2
35 7.343092 2
36 7.329177 3
37 7.308135 2
38 7.261516 1
39 7.222243 1
40 7.138457 1
41 7.073233 1
42 7.026162 2
43 6.947289 1
44 6.935030 1
45 6.906143 1
46 6.901758 1
47 6.866028 1
48 6.856770 1
49 6.853529 1
50 6.818976 1
$$
Rotation Function Table: autoMR
-------------------------------
(Z-scores from Fast Rotation Function)
#SET Top (Z) Second (Z) Third (Z)
1 11.30 4.33 11.12 4.28 10.47 4.13
---- ---------- ----- ---------- ----- ---------- -----
---------------
FINAL SELECTION
---------------
Select by Percentage of Top value: 75
Top RF = 11.2991
Number of sets stored before final selection = 1
Number of solutions stored before final selection = 50
Number of sets stored (deleted) after final selection = 1 (0)
Number of solutions stored (deleted) after final selection = 50 (0)
Percent used for purge = 75%
Rotation Function Final Selection Table
---------------------------------------
Rotation list length by SET
SET# Start Final Deleted Set (*)
1 50 50 -
ALL 50 50
$TABLE : Rotation Function Component #1 (autoMR) :
$GRAPHS
:RF Number vs LL-gain:AUTO:1,2: :RF Number vs Z-Score:AUTO:1,3:
$$
Number LLG Z-Score
$$ loggraph $$
1 11.30 4.33
2 11.12 4.28
3 10.47 4.13
4 10.41 4.11
5 10.09 4.04
6 9.10 3.80
7 8.98 3.77
8 8.85 3.74
9 8.83 3.73
10 8.81 3.73
11 8.80 3.73
12 8.78 3.72
13 8.70 3.70
14 8.70 3.70
15 8.48 3.65
16 8.46 3.65
17 8.46 3.65
18 8.34 3.62
19 8.26 3.60
20 8.16 3.57
21 7.91 3.51
22 7.87 3.50
23 7.79 3.49
24 7.71 3.47
25 7.69 3.46
26 7.65 3.45
27 7.63 3.45
28 7.55 3.43
29 7.53 3.42
30 7.53 3.42
31 7.53 3.42
32 7.46 3.41
33 7.45 3.40
34 7.41 3.39
35 7.34 3.38
36 7.33 3.38
37 7.31 3.37
38 7.26 3.36
39 7.22 3.35
40 7.14 3.33
41 7.07 3.31
42 7.03 3.30
43 6.95 3.28
44 6.94 3.28
45 6.91 3.27
46 6.90 3.27
47 6.87 3.26
48 6.86 3.26
49 6.85 3.26
50 6.82 3.25
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 2 mins 6.25 secs ( 126.25 secs)
Finished: Sun Aug 25 21:57:59 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT TRANSLATION FUNCTION 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
-----------------------------
DATA FOR TRANSLATION FUNCTION
-----------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 0.90 25.69 (23679)
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (23679)
- half number of centrics (0/2)
= -23679
With correction for SigF,
Wilson log(likelihood) = -23643.7
------------------------
ALTERNATIVE SPACE GROUPS
------------------------
Space Group(s) to be tested:
P 1
----------
ENSEMBLING
----------
Ensembling Table
----------------
Ensemble Mean-Radius Model# Initial-RMS
autoMR 5.47 1 0.912
2 0.912
3 0.912
4 0.912
5 0.912
6 0.912
7 0.912
8 0.912
9 0.912
10 0.912
11 0.912
12 0.912
13 0.912
14 0.912
15 0.912
16 0.912
17 0.912
18 0.912
19 0.912
20 0.912
21 0.912
22 0.912
23 0.912
24 0.912
25 0.912
26 0.912
27 0.912
28 0.912
29 0.912
30 0.912
---------------------
TRANSLATION FUNCTIONS
---------------------
Target Function: LETF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Sampling: 0.23 Angstroms
----------------------------
TRANSLATION FUNCTION #1 OF 1
----------------------------
Set #1: Known MR solutions
(empty solution set - no components)
This TF set has 50 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 274.2 74.3 315.1 autoMR
3 269.9 71.6 319.6 autoMR
4 90.9 107.3 140.7 autoMR
5 272.3 113.4 140.5 autoMR
6 275.8 81.8 135.6 autoMR
7 276.4 112.6 149.9 autoMR
8 268.2 66.7 321.1 autoMR
9 273.0 114.5 130.3 autoMR
10 89.9 104.7 127.6 autoMR
11 273.3 75.9 135.7 autoMR
12 92.7 113.1 132.4 autoMR
13 202.1 172.1 256.5 autoMR
14 291.4 10.5 120.2 autoMR
15 95.0 115.3 146.2 autoMR
16 319.7 14.8 102.0 autoMR
17 97.2 68.4 129.6 autoMR
18 89.0 67.2 321.7 autoMR
19 302.0 5.3 110.4 autoMR
20 199.7 172.7 248.8 autoMR
21 294.5 14.5 120.8 autoMR
22 96.0 74.1 130.0 autoMR
23 192.8 2.4 46.8 autoMR
24 43.5 171.0 266.1 autoMR
25 93.9 112.4 150.1 autoMR
26 52.4 166.1 281.8 autoMR
27 93.9 69.4 316.4 autoMR
28 273.3 101.3 141.0 autoMR
29 60.1 176.1 284.7 autoMR
30 81.2 71.9 328.2 autoMR
31 41.4 169.2 274.6 autoMR
32 86.0 73.9 322.8 autoMR
33 273.4 117.3 125.9 autoMR
34 267.2 111.2 126.6 autoMR
35 214.8 8.0 25.9 autoMR
36 82.8 32.2 142.7 autoMR
37 92.1 28.0 137.0 autoMR
38 345.0 2.4 63.7 autoMR
39 125.9 5.9 112.9 autoMR
40 96.5 32.6 131.4 autoMR
41 91.7 61.9 322.9 autoMR
42 164.1 177.3 30.7 autoMR
43 39.0 168.2 277.5 autoMR
44 271.3 112.3 150.4 autoMR
45 84.3 24.9 141.2 autoMR
46 83.5 67.0 329.8 autoMR
47 243.2 4.9 352.7 autoMR
48 90.6 107.5 123.3 autoMR
49 203.3 171.5 263.0 autoMR
50 84.0 171.3 300.2 autoMR
SET #1 of 1 TRIAL #1 of 50
--------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #2 of 50
--------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #3 of 50
--------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #4 of 50
--------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #5 of 50
--------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #6 of 50
--------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #7 of 50
--------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #8 of 50
--------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #9 of 50
--------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #10 of 50
---------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #11 of 50
---------------------------
Search Euler = 273.3 75.9 135.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #12 of 50
---------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #13 of 50
---------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #14 of 50
---------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #15 of 50
---------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #16 of 50
---------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #17 of 50
---------------------------
Search Euler = 97.2 68.4 129.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #18 of 50
---------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #19 of 50
---------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #20 of 50
---------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #21 of 50
---------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #22 of 50
---------------------------
Search Euler = 96.0 74.1 130.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #23 of 50
---------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #24 of 50
---------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #25 of 50
---------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #26 of 50
---------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #27 of 50
---------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #28 of 50
---------------------------
Search Euler = 273.3 101.3 141.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #29 of 50
---------------------------
Search Euler = 60.1 176.1 284.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #30 of 50
---------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #31 of 50
---------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #32 of 50
---------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #33 of 50
---------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #34 of 50
---------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #35 of 50
---------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #36 of 50
---------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #37 of 50
---------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #38 of 50
---------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #39 of 50
---------------------------
Search Euler = 125.9 5.9 112.9, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #40 of 50
---------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #41 of 50
---------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #42 of 50
---------------------------
Search Euler = 164.1 177.3 30.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #43 of 50
---------------------------
Search Euler = 39.0 168.2 277.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #44 of 50
---------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #45 of 50
---------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #46 of 50
---------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #47 of 50
---------------------------
Search Euler = 243.2 4.9 352.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #48 of 50
---------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #49 of 50
---------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #50 of 50
---------------------------
Search Euler = 84.0 171.3 300.2, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
Translation Function Table
--------------------------
SET ROT Top (Z) Second (Z) Third (Z) Ensemble SpaceGroup
1 1 * * - - - - autoMR P 1
1 2 * * - - - - autoMR P 1
1 3 * * - - - - autoMR P 1
1 4 * * - - - - autoMR P 1
1 5 * * - - - - autoMR P 1
1 6 * * - - - - autoMR P 1
1 7 * * - - - - autoMR P 1
1 8 * * - - - - autoMR P 1
1 9 * * - - - - autoMR P 1
1 10 * * - - - - autoMR P 1
1 11 * * - - - - autoMR P 1
1 12 * * - - - - autoMR P 1
1 13 * * - - - - autoMR P 1
1 14 * * - - - - autoMR P 1
1 15 * * - - - - autoMR P 1
1 16 * * - - - - autoMR P 1
1 17 * * - - - - autoMR P 1
1 18 * * - - - - autoMR P 1
1 19 * * - - - - autoMR P 1
1 20 * * - - - - autoMR P 1
1 21 * * - - - - autoMR P 1
1 22 * * - - - - autoMR P 1
1 23 * * - - - - autoMR P 1
1 24 * * - - - - autoMR P 1
1 25 * * - - - - autoMR P 1
1 26 * * - - - - autoMR P 1
1 27 * * - - - - autoMR P 1
1 28 * * - - - - autoMR P 1
1 29 * * - - - - autoMR P 1
1 30 * * - - - - autoMR P 1
1 31 * * - - - - autoMR P 1
1 32 * * - - - - autoMR P 1
1 33 * * - - - - autoMR P 1
1 34 * * - - - - autoMR P 1
1 35 * * - - - - autoMR P 1
1 36 * * - - - - autoMR P 1
1 37 * * - - - - autoMR P 1
1 38 * * - - - - autoMR P 1
1 39 * * - - - - autoMR P 1
1 40 * * - - - - autoMR P 1
1 41 * * - - - - autoMR P 1
1 42 * * - - - - autoMR P 1
1 43 * * - - - - autoMR P 1
1 44 * * - - - - autoMR P 1
1 45 * * - - - - autoMR P 1
1 46 * * - - - - autoMR P 1
1 47 * * - - - - autoMR P 1
1 48 * * - - - - autoMR P 1
1 49 * * - - - - autoMR P 1
1 50 * * - - - - autoMR P 1
--- ---
$TABLE : Translation Function Component #1 (autoMR):
$GRAPHS
:TF Number vs LL-gain:AUTO:1,2: :TF Number vs Z-Score:AUTO:1,3:
$$
Number LLG Z-Score
$$ loggraph $$
1 4.46 4.33
2 4.29 4.28
3 3.80 4.13
4 3.67 4.11
5 3.53 4.04
6 2.53 3.77
7 2.42 3.74
8 2.42 3.80
9 2.26 3.70
10 2.24 3.73
11 2.16 3.70
12 2.13 3.73
13 2.07 3.72
14 2.06 3.73
15 1.95 3.62
16 1.93 3.65
17 1.90 3.65
18 1.85 3.65
19 1.77 3.60
20 1.74 3.57
21 1.40 3.51
22 1.33 3.45
23 1.30 3.46
24 1.27 3.50
25 1.24 3.49
26 1.21 3.47
27 1.14 3.45
28 1.12 3.42
29 1.12 3.41
30 1.09 3.42
31 1.07 3.43
32 1.07 3.42
33 0.99 3.36
34 0.86 3.38
35 0.86 3.39
36 0.84 3.38
37 0.83 3.37
38 0.76 3.40
39 0.74 3.31
40 0.71 3.30
41 0.67 3.35
42 0.64 3.33
43 0.63 3.28
44 0.55 3.26
45 0.53 3.28
46 0.45 3.27
47 0.45 3.26
48 0.43 3.27
49 0.38 3.25
50 0.23 3.26
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 2 mins 10.07 secs ( 130.07 secs)
Finished: Sun Aug 25 21:58:00 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT PACKING ANALYSIS 2.5.4 ***
*************************************************************************************
Unit Cell: 20.85 20.91 27.06 102.40 95.33 119.62
-----------------
ENSEMBLE SYMMETRY
-----------------
Ensembling Parameters
Sequence Coverage 0.9
Sequence Identity 0.95
Minimum Rmsd 1
Angular Tolerance 0.035
Spatial Tolerance 0.5
Ensemble "autoMR" Point Group: 1
----------------------
STRUCTURES FOR PACKING
----------------------
Packing will be performed with "trace" atoms. which are C-alphas for protein, P
and selected N for nucleic acid
If there are no trace atoms in the molecule(s) all atoms will be used in the
packing test
If the trace length exceeds 1000 atoms then the molecule(s) will be sampled on a
hexagonal grid and the clash distance increased in proportion to the size of the
hexagonal grid sampling
When an ensemble consists of more than one structure, the structure with the
highest homology is selected for packing and the structure trimmed of loops that
diverge more than 3A from other atoms in the ensemble
Ensemble: autoMR
----------------
All atoms = 67
Structure with lowest rms =
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb (0.1)
Trace length = 5
Trace atoms clash if they are closer than 3.00 Angstroms
----------------
PACKING FUNCTION
----------------
There are 50 solutions to pack
Spreading calculation onto 16 threads.
Packing analysis
0% 100%
|=====| DONE
Packing Table
-------------
Solutions accepted if total number of clashes <= 5% of trace atoms
i.e. total number of clashes <= 0
AND if number of clashes <= 5% of trace atoms for each ensemble
i.e. autoMR: number of clashes <= 0
# # #Clash Packs SpaceGroup Annotation
1 1 0 YES P 1 RFZ=4.3 TFZ=*
2 2 0 YES P 1 RFZ=4.3 TFZ=*
3 3 0 YES P 1 RFZ=4.1 TFZ=*
4 4 0 YES P 1 RFZ=4.1 TFZ=*
5 5 0 YES P 1 RFZ=4.0 TFZ=*
6 6 0 YES P 1 RFZ=3.8 TFZ=*
7 7 0 YES P 1 RFZ=3.7 TFZ=*
8 8 0 YES P 1 RFZ=3.8 TFZ=*
9 9 0 YES P 1 RFZ=3.7 TFZ=*
10 10 0 YES P 1 RFZ=3.7 TFZ=*
11 11 0 YES P 1 RFZ=3.7 TFZ=*
12 12 0 YES P 1 RFZ=3.7 TFZ=*
13 13 0 YES P 1 RFZ=3.7 TFZ=*
14 14 0 YES P 1 RFZ=3.7 TFZ=*
15 15 0 YES P 1 RFZ=3.6 TFZ=*
16 16 0 YES P 1 RFZ=3.7 TFZ=*
17 17 0 YES P 1 RFZ=3.6 TFZ=*
18 18 0 YES P 1 RFZ=3.6 TFZ=*
19 19 0 YES P 1 RFZ=3.6 TFZ=*
20 20 0 YES P 1 RFZ=3.6 TFZ=*
21 21 0 YES P 1 RFZ=3.5 TFZ=*
22 22 0 YES P 1 RFZ=3.4 TFZ=*
23 23 0 YES P 1 RFZ=3.5 TFZ=*
24 24 0 YES P 1 RFZ=3.5 TFZ=*
25 25 0 YES P 1 RFZ=3.5 TFZ=*
26 26 0 YES P 1 RFZ=3.5 TFZ=*
27 27 0 YES P 1 RFZ=3.5 TFZ=*
28 28 0 YES P 1 RFZ=3.4 TFZ=*
29 29 0 YES P 1 RFZ=3.4 TFZ=*
30 30 0 YES P 1 RFZ=3.4 TFZ=*
31 31 0 YES P 1 RFZ=3.4 TFZ=*
32 32 0 YES P 1 RFZ=3.4 TFZ=*
33 33 0 YES P 1 RFZ=3.4 TFZ=*
34 34 0 YES P 1 RFZ=3.4 TFZ=*
35 35 0 YES P 1 RFZ=3.4 TFZ=*
36 36 0 YES P 1 RFZ=3.4 TFZ=*
37 37 0 YES P 1 RFZ=3.4 TFZ=*
38 38 0 YES P 1 RFZ=3.4 TFZ=*
39 39 0 YES P 1 RFZ=3.3 TFZ=*
40 40 0 YES P 1 RFZ=3.3 TFZ=*
41 41 0 YES P 1 RFZ=3.3 TFZ=*
42 42 0 YES P 1 RFZ=3.3 TFZ=*
43 43 0 YES P 1 RFZ=3.3 TFZ=*
44 44 0 YES P 1 RFZ=3.3 TFZ=*
45 45 0 YES P 1 RFZ=3.3 TFZ=*
46 46 0 YES P 1 RFZ=3.3 TFZ=*
47 47 0 YES P 1 RFZ=3.3 TFZ=*
48 48 0 YES P 1 RFZ=3.3 TFZ=*
49 49 0 YES P 1 RFZ=3.3 TFZ=*
50 50 0 YES P 1 RFZ=3.3 TFZ=*
50 accepted of 50 solutions
------------
OUTPUT FILES
------------
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 2 mins 12.04 secs ( 132.04 secs)
Finished: Sun Aug 25 21:58:00 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT REFINEMENT AND PHASING 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
-------------------------------
DATA FOR REFINEMENT AND PHASING
-------------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 0.90 25.69 (23679)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (23679)
- half number of centrics (0/2)
= -23679
With correction for SigF,
Wilson log(likelihood) = -23643.7
----------
ENSEMBLING
----------
Ensembling Table
----------------
Ensemble Mean-Radius Model# Initial-RMS
autoMR 5.47 1 0.912
2 0.912
3 0.912
4 0.912
5 0.912
6 0.912
7 0.912
8 0.912
9 0.912
10 0.912
11 0.912
12 0.912
13 0.912
14 0.912
15 0.912
16 0.912
17 0.912
18 0.912
19 0.912
20 0.912
21 0.912
22 0.912
23 0.912
24 0.912
25 0.912
26 0.912
27 0.912
28 0.912
29 0.912
30 0.912
----------
REFINEMENT
----------
Protocol cycle #1 of 1
Refinement protocol for this macrocycle:
ROTATION : REFINE
TRANSLATION : REFINE
BFACTOR : REFINE
MODEL VRMS : FIX
MODEL SOLVENT : FIX
MAP CELL SCALE: FIX
LAST ONLY : FALSE
There are 50 solutions to refine
Spreading calculation onto 16 threads.
Refining solutions
0% 100%
|=====| DONE
REFINING SET # 1 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.147 11.484 0.338
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.4269 -0.1713 +1.3513 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.9 109.8 138.0 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 2 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.961 11.542 0.581
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.5243 +1.0525 -1.6351 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.7 71.4 315.4 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 3 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.587 11.542 0.955
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.3189 -2.1348 -2.8705 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.7 71.4 315.4 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 4 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.135 11.482 1.347
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.6749 +0.9212 -3.9269 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.2 110.8 138.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 1 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 11.147
#1 11.241 0.094 0.094
#2 11.423 0.277 0.182
#3 11.431 0.285 0.008
#4 11.478 0.331 0.047
#5 11.482 0.335 0.004
#6 11.484 0.337 0.002
#7 11.484 0.338 0.000
#8 11.484 0.338 0.000
#9 11.484 0.338 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.147 11.484 0.338
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.4269 -0.1713 +1.3513 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.9 109.8 138.0 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 2 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 10.961
#1 11.433 0.472 0.472
#2 11.499 0.537 0.066
#3 11.535 0.573 0.036
#4 11.535 0.574 0.001
#5 11.537 0.576 0.002
#6 11.540 0.579 0.003
#7 11.541 0.579 0.000
#8 11.541 0.580 0.001
#9 11.542 0.581 0.001
#10 11.542 0.581 0.000
#11 11.542 0.581 0.000
#12 11.542 0.581 0.000
#13 11.542 0.581 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.961 11.542 0.581
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.5243 +1.0525 -1.6351 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.7 71.4 315.4 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 3 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 10.587
#1 11.291 0.704 0.704
#2 11.529 0.942 0.238
#3 11.534 0.947 0.004
#4 11.535 0.948 0.001
#5 11.542 0.955 0.007
#6 11.542 0.955 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.587 11.542 0.955
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.3189 -2.1348 -2.8705 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.7 71.4 315.4 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 4 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 10.135
#1 11.205 1.070 1.070
#2 11.457 1.322 0.252
#3 11.480 1.346 0.023
#4 11.482 1.347 0.001
#5 11.482 1.347 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.135 11.482 1.347
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.6749 +0.9212 -3.9269 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.2 110.8 138.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 5 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.025 10.106 0.082
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.5703 +1.9032 -2.8116 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.4 115.1 139.1 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 6 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.4 112.6 149.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.946 10.097 1.151
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.0938 -2.0369 -6.7836 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.0 113.2 140.3 FRAC -0.01 -0.00 -0.00 BFAC 0.00
REFINING SET # 7 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.814 11.539 2.724
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -7.5760 -2.3903 -0.4640 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.8 71.9 315.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 8 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.186 9.331 0.145
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.7804 -0.3721 +0.3581 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.9 79.5 134.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 5 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 10.025
#1 10.060 0.035 0.035
#2 10.073 0.048 0.013
#3 10.095 0.071 0.022
#4 10.106 0.082 0.011
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.025 10.106 0.082
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.5703 +1.9032 -2.8116 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.4 115.1 139.1 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 6 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.4 112.6 149.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.946
#1 9.475 0.530 0.530
#2 9.609 0.663 0.134
#3 9.815 0.870 0.206
#4 9.815 0.870 0.000
#5 9.996 1.050 0.181
#6 10.017 1.071 0.021
#7 10.075 1.130 0.059
#8 10.096 1.150 0.021
#9 10.096 1.150 0.000
#10 10.096 1.151 0.000
#11 10.097 1.151 0.000
#12 10.097 1.151 0.000
#13 10.097 1.151 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.946 10.097 1.151
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.0938 -2.0369 -6.7836 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.0 113.2 140.3 FRAC -0.01 -0.00 -0.00 BFAC 0.00
REFINING SET # 7 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.814
#1 11.147 2.333 2.333
#2 11.381 2.567 0.234
#3 11.494 2.680 0.113
#4 11.530 2.716 0.036
#5 11.534 2.720 0.004
#6 11.538 2.724 0.004
#7 11.538 2.724 0.000
#8 11.539 2.724 0.000
#9 11.539 2.724 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.814 11.539 2.724
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -7.5760 -2.3903 -0.4640 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.8 71.9 315.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 8 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 9.186
#1 9.320 0.133 0.133
#2 9.321 0.135 0.001
#3 9.330 0.144 0.009
#4 9.330 0.144 0.000
#5 9.331 0.145 0.000
#6 9.331 0.145 0.000
#7 9.331 0.145 0.000
#8 9.331 0.145 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.186 9.331 0.145
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.7804 -0.3721 +0.3581 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.9 79.5 134.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 9 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.469 8.873 0.404
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.6841 +1.2424 -0.8991 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 197.5 171.3 250.6 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 10 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.3 75.9 135.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.834 9.218 0.384
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.9826 +1.2785 -1.8182 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.6 77.6 134.2 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 11 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 291.4 10.5 120.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.663 8.838 0.174
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.7078 +1.7096 +1.0044 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 302.6 9.7 109.3 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 12 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.924 10.206 1.282
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.0125 +0.1635 +5.6465 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.0 115.2 138.4 FRAC 0.01 0.00 0.00 BFAC 0.00
REFINING SET # 9 OF 50
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.469
#1 8.711 0.242 0.242
#2 8.816 0.346 0.105
#3 8.832 0.363 0.017
#4 8.866 0.397 0.034
#5 8.873 0.404 0.007
#6 8.873 0.404 0.000
#7 8.873 0.404 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.469 8.873 0.404
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.6841 +1.2424 -0.8991 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 197.5 171.3 250.6 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 10 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.3 75.9 135.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.834
#1 9.135 0.301 0.301
#2 9.183 0.349 0.048
#3 9.205 0.371 0.022
#4 9.208 0.374 0.003
#5 9.214 0.380 0.006
#6 9.217 0.383 0.004
#7 9.217 0.383 0.000
#8 9.218 0.384 0.001
#9 9.218 0.384 0.000
#10 9.218 0.384 0.000
#11 9.218 0.384 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.834 9.218 0.384
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.9826 +1.2785 -1.8182 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.6 77.6 134.2 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 11 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 291.4 10.5 120.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.663
#1 8.721 0.058 0.058
#2 8.806 0.143 0.085
#3 8.809 0.146 0.002
#4 8.828 0.165 0.019
#5 8.836 0.173 0.008
#6 8.838 0.174 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.663 8.838 0.174
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.7078 +1.7096 +1.0044 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 302.6 9.7 109.3 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 12 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.924
#1 9.260 0.336 0.336
#2 9.546 0.622 0.287
#3 9.944 1.020 0.398
#4 9.944 1.020 0.000
#5 10.002 1.078 0.057
#6 10.082 1.158 0.080
#7 10.153 1.229 0.071
#8 10.164 1.240 0.011
#9 10.182 1.258 0.018
#10 10.193 1.269 0.011
#11 10.204 1.280 0.011
#12 10.204 1.280 0.000
#13 10.206 1.282 0.002
#14 10.206 1.282 0.000
#15 10.206 1.282 0.000
#16 10.206 1.282 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.924 10.206 1.282
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.0125 +0.1635 +5.6465 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.0 115.2 138.4 FRAC 0.01 0.00 0.00 BFAC 0.00
REFINING SET # 13 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.7 113.1 132.4 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.921 11.482 2.561
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.7571 -1.1251 +6.3878 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 110.2 138.1 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 14 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.9 104.7 127.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.619 11.480 2.861
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +10.3278 -0.6146 +5.1263 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 110.2 138.3 FRAC -0.01 -0.00 0.00 BFAC 0.00
REFINING SET # 15 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.347 8.488 0.141
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.1659 -2.1758 -0.6458 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.4 320.5 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 16 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 95.0 115.3 146.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.499 11.487 2.988
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -8.5215 -0.2147 -2.5284 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 110.3 138.3 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 13 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.7 113.1 132.4 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.921
#1 11.386 2.465 2.465
#2 11.413 2.492 0.027
#3 11.427 2.506 0.014
#4 11.461 2.540 0.034
#5 11.461 2.540 0.000
#6 11.471 2.550 0.009
#7 11.479 2.558 0.008
#8 11.481 2.560 0.002
#9 11.481 2.560 0.000
#10 11.482 2.561 0.001
#11 11.482 2.561 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.921 11.482 2.561
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.7571 -1.1251 +6.3878 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 110.2 138.1 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 14 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.9 104.7 127.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.619
#1 10.207 1.588 1.588
#2 10.641 2.023 0.435
#3 10.975 2.356 0.334
#4 11.393 2.774 0.418
#5 11.431 2.812 0.039
#6 11.472 2.853 0.041
#7 11.480 2.861 0.008
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.619 11.480 2.861
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +10.3278 -0.6146 +5.1263 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 110.2 138.3 FRAC -0.01 -0.00 0.00 BFAC 0.00
REFINING SET # 15 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.347
#1 8.438 0.091 0.091
#2 8.480 0.133 0.042
#3 8.488 0.141 0.008
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.347 8.488 0.141
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.1659 -2.1758 -0.6458 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.4 320.5 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 16 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 95.0 115.3 146.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.499
#1 10.417 1.918 1.918
#2 10.949 2.450 0.532
#3 11.298 2.799 0.349
#4 11.398 2.899 0.100
#5 11.438 2.939 0.040
#6 11.470 2.971 0.032
#7 11.475 2.976 0.005
#8 11.481 2.982 0.006
#9 11.483 2.984 0.002
#10 11.484 2.985 0.001
#11 11.485 2.986 0.001
#12 11.485 2.987 0.001
#13 11.486 2.987 0.000
#14 11.486 2.987 0.000
#15 11.487 2.988 0.001
#16 11.487 2.988 0.000
#17 11.487 2.988 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.499 11.487 2.988
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -8.5215 -0.2147 -2.5284 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 110.3 138.3 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 17 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 97.2 68.4 129.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.713 9.431 0.717
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.0118 +0.0224 +4.0351 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.5 69.3 134.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 18 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 319.7 14.8 102.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.479 8.583 0.104
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.2617 -0.8871 +0.3897 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 318.3 13.3 103.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 19 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 302.0 5.3 110.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.120 8.791 0.672
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.5395 +1.2497 -2.3863 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 300.1 11.4 113.2 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 20 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 199.7 172.7 248.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.118 8.873 0.755
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.7228 +0.5143 +3.3548 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.7 171.4 250.0 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 17 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 97.2 68.4 129.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.713
#1 8.835 0.122 0.122
#2 9.000 0.287 0.165
#3 9.135 0.421 0.134
#4 9.327 0.613 0.192
#5 9.399 0.685 0.072
#6 9.431 0.717 0.032
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.713 9.431 0.717
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.0118 +0.0224 +4.0351 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.5 69.3 134.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 18 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 319.7 14.8 102.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.479
#1 8.490 0.011 0.011
#2 8.512 0.033 0.022
#3 8.526 0.047 0.014
#4 8.571 0.092 0.045
#5 8.571 0.092 0.001
#6 8.574 0.095 0.003
#7 8.583 0.103 0.008
#8 8.583 0.104 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.479 8.583 0.104
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.2617 -0.8871 +0.3897 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 318.3 13.3 103.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 19 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 302.0 5.3 110.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.120
#1 8.665 0.545 0.545
#2 8.667 0.547 0.002
#3 8.676 0.557 0.010
#4 8.722 0.603 0.046
#5 8.742 0.622 0.020
#6 8.742 0.622 0.000
#7 8.747 0.628 0.006
#8 8.769 0.649 0.021
#9 8.782 0.662 0.013
#10 8.784 0.664 0.002
#11 8.791 0.671 0.007
#12 8.791 0.672 0.000
#13 8.791 0.672 0.000
#14 8.791 0.672 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.120 8.791 0.672
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.5395 +1.2497 -2.3863 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 300.1 11.4 113.2 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 20 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 199.7 172.7 248.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.118
#1 8.515 0.397 0.397
#2 8.683 0.565 0.167
#3 8.759 0.641 0.076
#4 8.786 0.668 0.027
#5 8.860 0.742 0.074
#6 8.861 0.743 0.001
#7 8.870 0.751 0.008
#8 8.872 0.754 0.003
#9 8.873 0.755 0.000
#10 8.873 0.755 0.000
#11 8.873 0.755 0.000
#12 8.873 0.755 0.000
#13 8.873 0.755 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.118 8.873 0.755
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.7228 +0.5143 +3.3548 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.7 171.4 250.0 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 21 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 294.5 14.5 120.8 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.010 8.840 0.830
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.6072 +1.1548 -0.2325 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.2 10.1 110.8 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 22 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.9 69.4 316.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.609 8.505 0.896
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.1862 +1.4081 +0.8948 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.2 66.8 320.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 23 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.9 112.4 150.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.632 11.455 3.823
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -9.8526 +0.3773 -7.6662 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.7 109.1 137.5 FRAC 0.01 -0.00 -0.00 BFAC 0.00
REFINING SET # 24 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 96.0 74.1 130.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.956 9.457 1.501
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3971 +1.8908 +8.0746 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.7 69.4 135.6 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 21 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 294.5 14.5 120.8 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.010
#1 8.248 0.238 0.238
#2 8.456 0.446 0.208
#3 8.707 0.698 0.252
#4 8.790 0.780 0.083
#5 8.824 0.815 0.034
#6 8.833 0.823 0.008
#7 8.839 0.829 0.006
#8 8.840 0.830 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.010 8.840 0.830
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.6072 +1.1548 -0.2325 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.2 10.1 110.8 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 22 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.9 69.4 316.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.609
#1 8.403 0.793 0.793
#2 8.471 0.862 0.069
#3 8.490 0.880 0.018
#4 8.500 0.890 0.010
#5 8.501 0.891 0.001
#6 8.505 0.895 0.004
#7 8.505 0.896 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.609 8.505 0.896
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.1862 +1.4081 +0.8948 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.2 66.8 320.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 23 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.9 112.4 150.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.632
#1 9.515 1.883 1.883
#2 10.863 3.231 1.348
#3 11.246 3.613 0.383
#4 11.390 3.757 0.144
#5 11.426 3.794 0.036
#6 11.430 3.798 0.004
#7 11.455 3.823 0.025
#8 11.455 3.823 0.000
#9 11.455 3.823 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.632 11.455 3.823
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -9.8526 +0.3773 -7.6662 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.7 109.1 137.5 FRAC 0.01 -0.00 -0.00 BFAC 0.00
REFINING SET # 24 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 96.0 74.1 130.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.956
#1 8.895 0.940 0.940
#2 8.942 0.986 0.046
#3 9.336 1.380 0.394
#4 9.336 1.380 0.000
#5 9.422 1.466 0.086
#6 9.451 1.495 0.028
#7 9.453 1.497 0.002
#8 9.455 1.499 0.002
#9 9.455 1.499 0.000
#10 9.456 1.500 0.001
#11 9.456 1.501 0.000
#12 9.456 1.501 0.000
#13 9.457 1.501 0.000
#14 9.457 1.501 0.000
#15 9.457 1.501 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.956 9.457 1.501
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3971 +1.8908 +8.0746 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.7 69.4 135.6 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 25 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 192.8 2.4 46.8 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.964 8.540 0.576
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.1277 +1.2021 -1.7814 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 177.5 3.6 60.5 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 26 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.5 171.0 266.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.573 7.933 0.359
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2947 -2.3751 -3.1829 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 65.0 170.8 285.4 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 27 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 52.4 166.1 281.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.745 7.998 0.253
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.9208 +0.4546 +2.5507 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.5 168.5 274.0 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 28 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 81.2 71.9 328.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 2 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.447 7.570 0.122
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.9642 -3.3752 -4.4234 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.6 69.1 323.4 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 25 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 192.8 2.4 46.8 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.964
#1 8.478 0.514 0.514
#2 8.534 0.569 0.055
#3 8.540 0.576 0.006
#4 8.540 0.576 0.000
#5 8.540 0.576 0.000
#6 8.540 0.576 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.964 8.540 0.576
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.1277 +1.2021 -1.7814 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 177.5 3.6 60.5 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 26 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.5 171.0 266.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.573
#1 7.710 0.137 0.137
#2 7.736 0.163 0.026
#3 7.872 0.299 0.136
#4 7.902 0.328 0.030
#5 7.902 0.328 0.000
#6 7.932 0.358 0.030
#7 7.933 0.359 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.573 7.933 0.359
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2947 -2.3751 -3.1829 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 65.0 170.8 285.4 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 27 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 52.4 166.1 281.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.745
#1 7.824 0.080 0.080
#2 7.983 0.238 0.159
#3 7.986 0.241 0.003
#4 7.997 0.253 0.012
#5 7.997 0.253 0.000
#6 7.998 0.253 0.000
#7 7.998 0.253 0.000
#8 7.998 0.253 0.000
#9 7.998 0.253 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.745 7.998 0.253
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.9208 +0.4546 +2.5507 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.5 168.5 274.0 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 28 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 81.2 71.9 328.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.447
#1 7.490 0.043 0.043
#2 7.570 0.122 0.079
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 2 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.447 7.570 0.122
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.9642 -3.3752 -4.4234 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.6 69.1 323.4 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 29 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 86.0 73.9 322.8 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.279 8.449 1.169
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5527 -5.0832 -3.9567 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 90.0 67.7 321.2 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 30 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 41.4 169.2 274.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.683 7.987 0.304
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.1530 +0.0772 -2.4098 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 44.1 169.1 274.6 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 31 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.3 101.3 141.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.523 9.357 1.834
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +12.3923 -1.2609 -1.3602 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.4 111.8 148.0 FRAC 0.01 0.01 0.00 BFAC 0.00
REFINING SET # 32 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 60.1 176.1 284.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.417 7.427 0.010
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3966 -0.0573 +0.5989 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 59.1 176.1 284.5 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 29 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 86.0 73.9 322.8 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.279
#1 7.529 0.250 0.250
#2 7.785 0.506 0.256
#3 8.106 0.827 0.322
#4 8.435 1.156 0.328
#5 8.440 1.161 0.005
#6 8.448 1.169 0.008
#7 8.449 1.169 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.279 8.449 1.169
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5527 -5.0832 -3.9567 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 90.0 67.7 321.2 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 30 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 41.4 169.2 274.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.683
#1 7.840 0.157 0.157
#2 7.851 0.168 0.011
#3 7.978 0.296 0.128
#4 7.983 0.300 0.004
#5 7.986 0.303 0.004
#6 7.987 0.304 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.683 7.987 0.304
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.1530 +0.0772 -2.4098 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 44.1 169.1 274.6 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 31 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.3 101.3 141.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.523
#1 8.284 0.760 0.760
#2 8.573 1.049 0.289
#3 9.311 1.787 0.738
#4 9.357 1.834 0.047
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.523 9.357 1.834
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +12.3923 -1.2609 -1.3602 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.4 111.8 148.0 FRAC 0.01 0.01 0.00 BFAC 0.00
REFINING SET # 32 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 60.1 176.1 284.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.417
#1 7.427 0.010 0.010
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.417 7.427 0.010
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3966 -0.0573 +0.5989 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 59.1 176.1 284.5 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 33 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 345.0 2.4 63.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.139 8.791 1.652
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +10.9412 +0.2317 -1.3925 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 299.9 11.5 113.5 FRAC 0.00 0.00 -0.01 BFAC 0.00
REFINING SET # 34 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 214.8 8.0 25.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.332 8.541 1.209
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.0419 -4.0556 -4.5783 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 176.4 3.6 61.7 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 35 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 267.2 111.2 126.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.445 10.149 2.704
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +9.8390 +0.1449 +5.5942 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.3 115.9 137.7 FRAC 0.01 0.00 0.00 BFAC 0.00
REFINING SET # 36 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.375 7.611 0.236
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.1215 +1.4452 +0.8706 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 85.3 31.2 140.9 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 33 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 345.0 2.4 63.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.139
#1 8.537 1.398 1.398
#2 8.773 1.634 0.236
#3 8.782 1.643 0.009
#4 8.785 1.646 0.003
#5 8.789 1.650 0.004
#6 8.791 1.652 0.002
#7 8.791 1.652 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.139 8.791 1.652
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +10.9412 +0.2317 -1.3925 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 299.9 11.5 113.5 FRAC 0.00 0.00 -0.01 BFAC 0.00
REFINING SET # 34 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 214.8 8.0 25.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.332
#1 7.949 0.617 0.617
#2 8.137 0.805 0.188
#3 8.492 1.160 0.355
#4 8.507 1.175 0.015
#5 8.523 1.191 0.016
#6 8.538 1.206 0.015
#7 8.540 1.208 0.002
#8 8.540 1.208 0.000
#9 8.541 1.209 0.000
#10 8.541 1.209 0.000
#11 8.541 1.209 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.332 8.541 1.209
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.0419 -4.0556 -4.5783 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 176.4 3.6 61.7 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 35 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 267.2 111.2 126.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.445
#1 8.821 1.376 1.376
#2 9.738 2.293 0.917
#3 9.967 2.522 0.228
#4 10.061 2.616 0.094
#5 10.070 2.625 0.009
#6 10.115 2.670 0.045
#7 10.127 2.682 0.012
#8 10.146 2.701 0.019
#9 10.147 2.702 0.001
#10 10.149 2.704 0.001
#11 10.149 2.704 0.000
#12 10.149 2.704 0.000
#13 10.149 2.704 0.000
#14 10.149 2.704 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.445 10.149 2.704
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +9.8390 +0.1449 +5.5942 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.3 115.9 137.7 FRAC 0.01 0.00 0.00 BFAC 0.00
REFINING SET # 36 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.375
#1 7.552 0.177 0.177
#2 7.562 0.187 0.010
#3 7.609 0.234 0.047
#4 7.611 0.236 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.375 7.611 0.236
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.1215 +1.4452 +0.8706 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 85.3 31.2 140.9 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 37 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 28.0 137.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.385 7.508 0.123
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.5435 +1.2342 -0.4636 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.9 26.8 133.9 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 38 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.4 117.3 125.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.534 10.147 2.612
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.0454 -5.4342 +11.0499 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.2 115.8 137.6 FRAC 0.01 -0.00 0.00 BFAC 0.00
REFINING SET # 39 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.7 61.9 322.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.145 8.507 1.361
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.2957 +2.1968 +0.3671 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.2 66.9 320.2 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 40 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 164.1 177.3 30.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.068 7.511 0.443
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.5429 +3.2065 -2.6923 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 77.1 176.0 302.4 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 37 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 28.0 137.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.385
#1 7.452 0.067 0.067
#2 7.465 0.080 0.013
#3 7.481 0.096 0.016
#4 7.495 0.109 0.013
#5 7.508 0.123 0.013
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.385 7.508 0.123
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.5435 +1.2342 -0.4636 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.9 26.8 133.9 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 38 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.4 117.3 125.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.534
#1 8.705 1.171 1.171
#2 9.421 1.886 0.716
#3 9.817 2.282 0.396
#4 9.932 2.397 0.115
#5 10.064 2.530 0.133
#6 10.091 2.556 0.026
#7 10.096 2.562 0.005
#8 10.140 2.606 0.044
#9 10.143 2.608 0.002
#10 10.147 2.612 0.004
#11 10.147 2.612 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.534 10.147 2.612
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.0454 -5.4342 +11.0499 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.2 115.8 137.6 FRAC 0.01 -0.00 0.00 BFAC 0.00
REFINING SET # 39 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.7 61.9 322.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.145
#1 8.480 1.335 1.335
#2 8.494 1.349 0.014
#3 8.499 1.354 0.005
#4 8.504 1.359 0.005
#5 8.505 1.360 0.001
#6 8.506 1.361 0.001
#7 8.506 1.361 0.000
#8 8.507 1.361 0.000
#9 8.507 1.361 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.145 8.507 1.361
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.2957 +2.1968 +0.3671 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.2 66.9 320.2 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 40 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 164.1 177.3 30.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.068
#1 7.142 0.074 0.074
#2 7.445 0.377 0.303
#3 7.486 0.417 0.041
#4 7.491 0.422 0.005
#5 7.498 0.429 0.007
#6 7.505 0.436 0.007
#7 7.511 0.443 0.007
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.068 7.511 0.443
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.5429 +3.2065 -2.6923 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 77.1 176.0 302.4 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 41 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 125.9 5.9 112.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.117 8.541 1.423
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.7250 +2.0412 +1.7289 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 176.3 3.6 61.8 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 42 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 96.5 32.6 131.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.043 7.592 0.549
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.7602 -3.9706 +2.3670 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 88.5 30.5 139.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 43 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.3 112.3 150.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.873 10.081 3.208
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.1247 +2.5280 -9.3186 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.9 113.0 140.3 FRAC -0.01 0.00 -0.00 BFAC 0.00
REFINING SET # 44 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 203.3 171.5 263.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.791 8.873 2.082
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.1845 +1.6467 -4.8628 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.7 171.3 249.9 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 41 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 125.9 5.9 112.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.117
#1 8.307 1.190 1.190
#2 8.463 1.346 0.156
#3 8.472 1.355 0.009
#4 8.510 1.393 0.038
#5 8.510 1.393 0.000
#6 8.524 1.407 0.014
#7 8.538 1.421 0.014
#8 8.540 1.423 0.002
#9 8.541 1.423 0.000
#10 8.541 1.423 0.000
#11 8.541 1.423 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.117 8.541 1.423
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.7250 +2.0412 +1.7289 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 176.3 3.6 61.8 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 42 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 96.5 32.6 131.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.043
#1 7.446 0.403 0.403
#2 7.528 0.485 0.082
#3 7.574 0.531 0.046
#4 7.577 0.534 0.003
#5 7.589 0.546 0.012
#6 7.592 0.549 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.043 7.592 0.549
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.7602 -3.9706 +2.3670 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 88.5 30.5 139.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 43 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.3 112.3 150.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.873
#1 9.042 2.169 2.169
#2 9.502 2.629 0.460
#3 9.701 2.828 0.199
#4 9.892 3.019 0.191
#5 9.892 3.019 0.000
#6 10.024 3.151 0.132
#7 10.077 3.204 0.054
#8 10.081 3.208 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.873 10.081 3.208
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.1247 +2.5280 -9.3186 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.9 113.0 140.3 FRAC -0.01 0.00 -0.00 BFAC 0.00
REFINING SET # 44 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 203.3 171.5 263.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.791
#1 8.251 1.460 1.460
#2 8.290 1.499 0.039
#3 8.829 2.038 0.539
#4 8.836 2.045 0.007
#5 8.865 2.074 0.029
#6 8.866 2.075 0.002
#7 8.868 2.077 0.002
#8 8.872 2.081 0.004
#9 8.873 2.081 0.000
#10 8.873 2.082 0.000
#11 8.873 2.082 0.000
#12 8.873 2.082 0.000
#13 8.873 2.082 0.000
#14 8.873 2.082 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.791 8.873 2.082
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.1845 +1.6467 -4.8628 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.7 171.3 249.9 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 45 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 39.0 168.2 277.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.069 7.625 0.556
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.9680 +0.1993 -2.4028 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.8 166.4 280.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 46 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 83.5 67.0 329.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.902 7.811 0.909
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.6083 +0.9249 -1.0788 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.7 70.9 325.2 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 47 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.2 4.9 352.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.900 8.542 1.642
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.2325 -0.4228 -0.8354 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 178.0 3.8 60.0 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 48 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.3 24.9 141.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.798 7.701 0.903
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.0127 +0.7711 -2.3934 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.7 31.7 138.2 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 45 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 39.0 168.2 277.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.069
#1 7.461 0.392 0.392
#2 7.503 0.434 0.042
#3 7.614 0.545 0.112
#4 7.623 0.554 0.009
#5 7.625 0.556 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.069 7.625 0.556
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.9680 +0.1993 -2.4028 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.8 166.4 280.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 46 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 83.5 67.0 329.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.902
#1 7.679 0.777 0.777
#2 7.718 0.816 0.039
#3 7.739 0.837 0.021
#4 7.779 0.877 0.040
#5 7.799 0.897 0.020
#6 7.800 0.898 0.001
#7 7.802 0.900 0.002
#8 7.806 0.904 0.004
#9 7.808 0.906 0.002
#10 7.810 0.907 0.002
#11 7.810 0.908 0.001
#12 7.811 0.909 0.001
#13 7.811 0.909 0.001
#14 7.811 0.909 0.000
#15 7.811 0.909 0.000
#16 7.811 0.909 0.000
#17 7.811 0.909 0.000
#18 7.811 0.909 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.902 7.811 0.909
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.6083 +0.9249 -1.0788 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.7 70.9 325.2 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 47 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 243.2 4.9 352.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.900
#1 8.445 1.545 1.545
#2 8.507 1.607 0.063
#3 8.517 1.617 0.009
#4 8.540 1.640 0.023
#5 8.541 1.641 0.001
#6 8.541 1.641 0.000
#7 8.542 1.642 0.000
#8 8.542 1.642 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.900 8.542 1.642
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.2325 -0.4228 -0.8354 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 178.0 3.8 60.0 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 48 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.3 24.9 141.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.798
#1 7.570 0.773 0.773
#2 7.609 0.811 0.038
#3 7.630 0.832 0.021
#4 7.635 0.837 0.005
#5 7.649 0.851 0.014
#6 7.685 0.887 0.036
#7 7.701 0.903 0.016
#8 7.701 0.903 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.798 7.701 0.903
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.0127 +0.7711 -2.3934 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.7 31.7 138.2 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 49 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.0 171.3 300.2 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.621 8.019 1.397
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.9455 +1.4091 +4.2889 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 69.8 170.0 291.5 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 50 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 90.6 107.5 123.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.953 11.482 4.529
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +10.1247 -2.1074 +10.0832 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 110.2 138.1 FRAC -0.01 0.00 0.00 BFAC 0.00
REFINING SET # 49 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.0 171.3 300.2 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.621
#1 7.554 0.932 0.932
#2 7.750 1.129 0.196
#3 7.773 1.152 0.023
#4 7.826 1.204 0.053
#5 7.894 1.273 0.069
#6 7.954 1.333 0.060
#7 8.003 1.382 0.049
#8 8.016 1.395 0.013
#9 8.017 1.396 0.001
#10 8.017 1.396 0.000
#11 8.018 1.397 0.001
#12 8.018 1.397 0.000
#13 8.019 1.397 0.000
#14 8.019 1.397 0.000
#15 8.019 1.397 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.621 8.019 1.397
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.9455 +1.4091 +4.2889 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 69.8 170.0 291.5 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 50 OF 50
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 90.6 107.5 123.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.953
#1 8.709 1.755 1.755
#2 10.566 3.613 1.857
#3 11.097 4.144 0.531
#4 11.231 4.277 0.133
#5 11.465 4.511 0.234
#6 11.477 4.524 0.013
#7 11.478 4.524 0.000
#8 11.479 4.525 0.001
#9 11.482 4.528 0.003
#10 11.482 4.528 0.000
#11 11.482 4.529 0.001
#12 11.482 4.529 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.953 11.482 4.529
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +10.1247 -2.1074 +10.0832 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 110.2 138.1 FRAC -0.01 0.00 0.00 BFAC 0.00
Calculation of TFZ Equivalents
------------------------------
One molecule in asymmetric unit in space group P1
Refined TFZ equivalent not applicable
$TABLE : Refinement After Placing Component #1 (autoMR 0.90A) :
$GRAPHS
:Solution Number vs LL-gain:AUTO:1,2,3: :Solution Number vs R-value:AUTO:1,4,5:
$$
Number final-LLG initial-LLG final-R initial-R
$$ loggraph $$
1 11.54 11.12 58.49 58.50
2 11.54 10.47 58.49 58.76
3 11.54 8.85 58.45 59.02
4 11.49 8.48 58.31 59.32
5 11.48 11.30 58.29 58.38
6 11.48 6.86 58.29 59.64
7 11.48 8.78 58.30 58.73
8 11.48 10.41 58.31 58.72
9 11.48 8.81 58.29 59.28
10 11.46 7.69 58.36 59.55
11 10.21 8.83 59.10 58.92
12 10.15 7.41 58.72 59.36
13 10.15 7.45 58.71 59.55
14 10.11 10.09 59.03 58.79
15 10.10 8.98 58.77 59.12
16 10.08 6.94 58.77 59.63
17 9.46 7.87 58.61 59.05
18 9.43 8.46 58.49 58.79
19 9.36 7.55 58.97 59.04
20 9.33 9.10 58.88 58.89
21 9.22 8.80 58.91 58.71
22 8.87 6.85 59.34 59.73
23 8.87 8.70 59.31 59.18
24 8.87 8.16 59.34 58.75
25 8.84 7.91 58.84 59.19
26 8.84 8.70 58.85 58.52
27 8.79 8.26 59.00 59.01
28 8.79 7.26 59.01 58.87
29 8.58 8.46 59.79 59.80
30 8.54 6.87 59.58 59.36
31 8.54 7.34 59.55 60.01
32 8.54 7.22 59.55 59.48
33 8.54 7.79 59.55 59.46
34 8.51 7.07 58.79 58.89
35 8.51 7.63 58.79 58.63
36 8.49 8.34 58.81 58.95
37 8.45 7.46 58.92 59.38
38 8.02 6.82 59.01 59.35
39 8.00 7.65 59.15 59.16
40 7.99 7.53 59.13 59.33
41 7.93 7.71 59.21 59.25
42 7.81 6.90 59.45 59.88
43 7.70 6.91 59.66 59.63
44 7.62 6.95 59.56 59.71
45 7.61 7.33 59.66 59.64
46 7.59 7.14 59.59 59.29
47 7.57 7.53 59.35 59.73
48 7.51 7.03 59.01 59.34
49 7.51 7.31 59.42 59.46
50 7.43 7.53 59.09 59.01
$$
---------------
FIND DUPLICATES
---------------
Check for nearly equivalent solutions
Spreading calculation onto 16 threads.
Calculating Duplicates for 50 solutions
0% 100%
|=====| DONE
No Template Solution for comparison
33 duplicate solutions pruned
Refinement Table (Unsorted)
---------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
1 --- 11.3 58.4 4.3 11.5 58.3 NO 4 P 1
2 1 11.1 58.5 4.3 11.5 58.5 YES P 1
3 --- 10.5 58.8 4.1 11.5 58.5 NO 1 P 1
4 --- 10.4 58.7 4.1 11.5 58.3 NO 5 P 1
5 --- 10.1 58.8 4.0 10.1 59.0 NO 13 P 1
6 --- 9.0 59.1 3.8 10.1 58.8 NO 13 P 1
7 --- 8.8 59.0 3.7 11.5 58.5 NO 1 P 1
8 6 9.1 58.9 3.8 9.3 58.9 YES P 1
9 --- 8.7 59.2 3.7 8.9 59.3 NO 22 P 1
10 --- 8.8 58.7 3.7 9.2 58.9 NO 20 P 1
11 --- 8.7 58.5 3.7 8.8 58.8 NO 25 P 1
12 3 8.8 58.9 3.7 10.2 59.1 YES P 1
13 --- 8.8 58.7 3.7 11.5 58.3 NO 5 P 1
14 --- 8.8 59.3 3.7 11.5 58.3 NO 5 P 1
15 --- 8.3 59.0 3.6 8.5 58.8 NO 34 P 1
16 2 8.5 59.3 3.7 11.5 58.3 YES P 1
17 --- 8.5 58.8 3.6 9.4 58.5 NO 17 P 1
18 9 8.5 59.8 3.6 8.6 59.8 YES P 1
19 --- 8.3 59.0 3.6 8.8 59.0 NO 25 P 1
20 --- 8.2 58.8 3.6 8.9 59.3 NO 22 P 1
21 8 7.9 59.2 3.5 8.8 58.8 YES P 1
22 --- 7.6 58.6 3.4 8.5 58.8 NO 34 P 1
23 --- 7.7 59.5 3.5 11.5 58.4 NO 9 P 1
24 4 7.9 59.1 3.5 9.5 58.6 YES P 1
25 --- 7.8 59.5 3.5 8.5 59.6 NO 30 P 1
26 --- 7.7 59.2 3.5 7.9 59.2 NO 38 P 1
27 13 7.7 59.2 3.5 8.0 59.1 YES P 1
28 --- 7.5 59.7 3.4 7.6 59.4 NO 42 P 1
29 --- 7.5 59.4 3.4 8.4 58.9 NO 34 P 1
30 --- 7.5 59.3 3.4 8.0 59.1 NO 39 P 1
31 5 7.6 59.0 3.4 9.4 59.0 YES P 1
32 --- 7.5 59.0 3.4 7.4 59.1 NO 48 P 1
33 --- 7.3 58.9 3.4 8.8 59.0 NO 25 P 1
34 --- 7.3 60.0 3.4 8.5 59.5 NO 30 P 1
35 --- 7.4 59.4 3.4 10.1 58.7 NO 11 P 1
36 --- 7.3 59.6 3.4 7.6 59.7 NO 43 P 1
37 --- 7.3 59.5 3.4 7.5 59.4 NO 46 P 1
38 --- 7.4 59.5 3.4 10.1 58.7 NO 11 P 1
39 11 7.1 58.9 3.3 8.5 58.8 YES P 1
40 17 7.0 59.3 3.3 7.5 59.0 YES P 1
41 --- 7.2 59.5 3.3 8.5 59.5 NO 30 P 1
42 --- 7.1 59.3 3.3 7.6 59.6 NO 45 P 1
43 --- 6.9 59.6 3.3 10.1 58.8 NO 13 P 1
44 7 6.9 59.7 3.3 8.9 59.3 YES P 1
45 16 6.9 59.7 3.3 7.6 59.6 YES P 1
46 14 6.9 59.9 3.3 7.8 59.4 YES P 1
47 10 6.9 59.4 3.3 8.5 59.6 YES P 1
48 15 6.9 59.6 3.3 7.7 59.7 YES P 1
49 12 6.8 59.4 3.3 8.0 59.0 YES P 1
50 --- 6.9 59.6 3.3 11.5 58.3 NO 5 P 1
Refinement Table (Sorted)
-------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
2 1 11.1 58.5 4.3 11.5 58.5 YES P 1
3 --- 10.5 58.8 4.1 11.5 58.5 NO 1 P 1
7 --- 8.8 59.0 3.7 11.5 58.5 NO 1 P 1
16 2 8.5 59.3 3.7 11.5 58.3 YES P 1
1 --- 11.3 58.4 4.3 11.5 58.3 NO 4 P 1
50 --- 6.9 59.6 3.3 11.5 58.3 NO 5 P 1
13 --- 8.8 58.7 3.7 11.5 58.3 NO 5 P 1
4 --- 10.4 58.7 4.1 11.5 58.3 NO 5 P 1
14 --- 8.8 59.3 3.7 11.5 58.3 NO 5 P 1
23 --- 7.7 59.5 3.5 11.5 58.4 NO 9 P 1
12 3 8.8 58.9 3.7 10.2 59.1 YES P 1
35 --- 7.4 59.4 3.4 10.1 58.7 NO 11 P 1
38 --- 7.4 59.5 3.4 10.1 58.7 NO 11 P 1
5 --- 10.1 58.8 4.0 10.1 59.0 NO 13 P 1
6 --- 9.0 59.1 3.8 10.1 58.8 NO 13 P 1
43 --- 6.9 59.6 3.3 10.1 58.8 NO 13 P 1
24 4 7.9 59.1 3.5 9.5 58.6 YES P 1
17 --- 8.5 58.8 3.6 9.4 58.5 NO 17 P 1
31 5 7.6 59.0 3.4 9.4 59.0 YES P 1
8 6 9.1 58.9 3.8 9.3 58.9 YES P 1
10 --- 8.8 58.7 3.7 9.2 58.9 NO 20 P 1
44 7 6.9 59.7 3.3 8.9 59.3 YES P 1
9 --- 8.7 59.2 3.7 8.9 59.3 NO 22 P 1
20 --- 8.2 58.8 3.6 8.9 59.3 NO 22 P 1
21 8 7.9 59.2 3.5 8.8 58.8 YES P 1
11 --- 8.7 58.5 3.7 8.8 58.8 NO 25 P 1
19 --- 8.3 59.0 3.6 8.8 59.0 NO 25 P 1
33 --- 7.3 58.9 3.4 8.8 59.0 NO 25 P 1
18 9 8.5 59.8 3.6 8.6 59.8 YES P 1
47 10 6.9 59.4 3.3 8.5 59.6 YES P 1
34 --- 7.3 60.0 3.4 8.5 59.5 NO 30 P 1
41 --- 7.2 59.5 3.3 8.5 59.5 NO 30 P 1
25 --- 7.8 59.5 3.5 8.5 59.6 NO 30 P 1
39 11 7.1 58.9 3.3 8.5 58.8 YES P 1
22 --- 7.6 58.6 3.4 8.5 58.8 NO 34 P 1
15 --- 8.3 59.0 3.6 8.5 58.8 NO 34 P 1
29 --- 7.5 59.4 3.4 8.4 58.9 NO 34 P 1
49 12 6.8 59.4 3.3 8.0 59.0 YES P 1
27 13 7.7 59.2 3.5 8.0 59.1 YES P 1
30 --- 7.5 59.3 3.4 8.0 59.1 NO 39 P 1
26 --- 7.7 59.2 3.5 7.9 59.2 NO 38 P 1
46 14 6.9 59.9 3.3 7.8 59.4 YES P 1
48 15 6.9 59.6 3.3 7.7 59.7 YES P 1
45 16 6.9 59.7 3.3 7.6 59.6 YES P 1
36 --- 7.3 59.6 3.4 7.6 59.7 NO 43 P 1
42 --- 7.1 59.3 3.3 7.6 59.6 NO 45 P 1
28 --- 7.5 59.7 3.4 7.6 59.4 NO 42 P 1
40 17 7.0 59.3 3.3 7.5 59.0 YES P 1
37 --- 7.3 59.5 3.4 7.5 59.4 NO 46 P 1
32 --- 7.5 59.0 3.4 7.4 59.1 NO 48 P 1
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (50 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 5.47 1 0.912 +0.000/+0.000 (0.912/0.912)
2 0.912 (0.912/0.912)
3 0.912 (0.912/0.912)
4 0.912 (0.912/0.912)
5 0.912 (0.912/0.912)
6 0.912 (0.912/0.912)
7 0.912 (0.912/0.912)
8 0.912 (0.912/0.912)
9 0.912 (0.912/0.912)
10 0.912 (0.912/0.912)
11 0.912 (0.912/0.912)
12 0.912 (0.912/0.912)
13 0.912 (0.912/0.912)
14 0.912 (0.912/0.912)
15 0.912 (0.912/0.912)
16 0.912 (0.912/0.912)
17 0.912 (0.912/0.912)
18 0.912 (0.912/0.912)
19 0.912 (0.912/0.912)
20 0.912 (0.912/0.912)
21 0.912 (0.912/0.912)
22 0.912 (0.912/0.912)
23 0.912 (0.912/0.912)
24 0.912 (0.912/0.912)
25 0.912 (0.912/0.912)
26 0.912 (0.912/0.912)
27 0.912 (0.912/0.912)
28 0.912 (0.912/0.912)
29 0.912 (0.912/0.912)
30 0.912 (0.912/0.912)
---------------
FINAL SELECTION
---------------
Purge solutions according to highest LLG from Refinement
--------------------------------------------------------
Top LLG = 11.542
Mean LLG = 0
Percent used for purge = 75%
Cutoff for acceptance = 0.0
All Z-scores over 8 retained
Number of solutions stored before purge = 17
Number of solutions stored (deleted) after purge = 17 (0)
------------
OUTPUT FILES
------------
A sharpening B-factor of 100% of the isotropic B-factor in the direction of
smallest falloff (i.e. highest resolution) has been added to the anisotropically
corrected structure factors (FWT,DELFWT)
Verbose results: F_ISO added to mtz file
Calculation of Map Coefficients
-------------------------------
1 top map coefficients calculated
Map coefficient calculated for top solution #1
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.7 71.4 315.4 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.mtz
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 8 mins 51.51 secs ( 531.51 secs)
Finished: Sun Aug 25 21:58:37 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Current is Best Solution (first)
New Best LLG : 11.5 (0.90)
Best Search Component so far: autoMR
CPU Time: 0 days 0 hrs 8 mins 51.52 secs ( 531.52 secs)
Finished: Sun Aug 25 21:58:37 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
First component - decrease cutoff for peak selection
Selection by percent
Rotation function peak cutoff = 60.00%
Rotation function purge percent = 60.00%
Resolution cutoff = 1.35
CPU Time: 0 days 0 hrs 8 mins 51.52 secs ( 531.52 secs)
Finished: Sun Aug 25 21:58:37 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Search Order (next search *):
#1: Ensemble autoMR *
#2: Ensemble autoMR
#3: Ensemble autoMR
CPU Time: 0 days 0 hrs 8 mins 51.52 secs ( 531.52 secs)
Finished: Sun Aug 25 21:58:37 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT ROTATION FUNCTION 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
--------------------------
DATA FOR ROTATION FUNCTION
--------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 1.35 25.69 (8293)
Space Group Name (Number): P 1 (1)
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (8293)
- half number of centrics (0/2)
= -8293
With correction for SigF,
Wilson log(likelihood) = -8264.19
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1:
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #1 with respect to the real structure is 0.91
The input RmsD of model #2 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #2 with respect to the real structure is 0.91
The input RmsD of model #3 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #3 with respect to the real structure is 0.91
The input RmsD of model #4 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #4 with respect to the real structure is 0.91
The input RmsD of model #5 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #5 with respect to the real structure is 0.91
The input RmsD of model #6 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #6 with respect to the real structure is 0.91
The input RmsD of model #7 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #7 with respect to the real structure is 0.91
The input RmsD of model #8 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #8 with respect to the real structure is 0.91
The input RmsD of model #9 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #9 with respect to the real structure is 0.91
The input RmsD of model #10 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #10 with respect to the real structure is 0.91
The input RmsD of model #11 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #11 with respect to the real structure is 0.91
The input RmsD of model #12 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #12 with respect to the real structure is 0.91
The input RmsD of model #13 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #13 with respect to the real structure is 0.91
The input RmsD of model #14 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #14 with respect to the real structure is 0.91
The input RmsD of model #15 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #15 with respect to the real structure is 0.91
The input RmsD of model #16 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #16 with respect to the real structure is 0.91
The input RmsD of model #17 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #17 with respect to the real structure is 0.91
The input RmsD of model #18 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #18 with respect to the real structure is 0.91
The input RmsD of model #19 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #19 with respect to the real structure is 0.91
The input RmsD of model #20 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #20 with respect to the real structure is 0.91
The input RmsD of model #21 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #21 with respect to the real structure is 0.91
The input RmsD of model #22 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #22 with respect to the real structure is 0.91
The input RmsD of model #23 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #23 with respect to the real structure is 0.91
The input RmsD of model #24 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #24 with respect to the real structure is 0.91
The input RmsD of model #25 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #25 with respect to the real structure is 0.91
The input RmsD of model #26 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #26 with respect to the real structure is 0.91
The input RmsD of model #27 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #27 with respect to the real structure is 0.91
The input RmsD of model #28 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #28 with respect to the real structure is 0.91
The input RmsD of model #29 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #29 with respect to the real structure is 0.91
The input RmsD of model #30 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #30 with respect to the real structure is 0.91
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.007650
Final VRMS delta = 0.000000
RMSD upper limit(s): 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92
RMSD lower limit(s): 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91
Averages calculated from contents of pdb file(s)
Average molecular weight = 490.71
The unit cell for interpolation will be in a box equal to BOXSCALE times the
maximum extent of all the model
The extent of the model is: 14.6487 9.90943 8.27137
The boxscale is: 4
Unit Cell: 58.59 39.64 33.09 90.00 90.00 90.00
Resolution of Electron Density
The resolution will be extended so that interpolation can occur at the limit
The resolution limit for saved Ewald maps is 1.26925
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [ 0.720 -0.416 0.555]
[ 0.588 0.791 -0.170]
[-0.368 0.449 0.814]
Rotation (Euler): ( 342.970 35.490 50.631)
Translation: ( 0.119 -0.780 -0.329)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 160 108 90
Spreading calculation onto 16 threads.
Electron Density Calculation
0% 100%
|===============| DONE
Spreading calculation onto 16 threads.
Weighting Structure Factors
0% 100%
|======| DONE
Ensembling Table
----------------
Ensemble Mean-Radius Model# Initial-RMS
autoMR 5.47 1 0.912
2 0.912
3 0.912
4 0.912
5 0.912
6 0.912
7 0.912
8 0.912
9 0.912
10 0.912
11 0.912
12 0.912
13 0.912
14 0.912
15 0.912
16 0.912
17 0.912
18 0.912
19 0.912
20 0.912
21 0.912
22 0.912
23 0.912
24 0.912
25 0.912
26 0.912
27 0.912
28 0.912
29 0.912
30 0.912
Ensemble Generation: autoMR
---------------------------
Ensemble configured for spherical harmonic decomposition
PDB file # 1:
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #1 with respect to the real structure is 0.91
The input RmsD of model #2 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #2 with respect to the real structure is 0.91
The input RmsD of model #3 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #3 with respect to the real structure is 0.91
The input RmsD of model #4 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #4 with respect to the real structure is 0.91
The input RmsD of model #5 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #5 with respect to the real structure is 0.91
The input RmsD of model #6 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #6 with respect to the real structure is 0.91
The input RmsD of model #7 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #7 with respect to the real structure is 0.91
The input RmsD of model #8 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #8 with respect to the real structure is 0.91
The input RmsD of model #9 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #9 with respect to the real structure is 0.91
The input RmsD of model #10 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #10 with respect to the real structure is 0.91
The input RmsD of model #11 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #11 with respect to the real structure is 0.91
The input RmsD of model #12 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #12 with respect to the real structure is 0.91
The input RmsD of model #13 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #13 with respect to the real structure is 0.91
The input RmsD of model #14 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #14 with respect to the real structure is 0.91
The input RmsD of model #15 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #15 with respect to the real structure is 0.91
The input RmsD of model #16 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #16 with respect to the real structure is 0.91
The input RmsD of model #17 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #17 with respect to the real structure is 0.91
The input RmsD of model #18 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #18 with respect to the real structure is 0.91
The input RmsD of model #19 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #19 with respect to the real structure is 0.91
The input RmsD of model #20 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #20 with respect to the real structure is 0.91
The input RmsD of model #21 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #21 with respect to the real structure is 0.91
The input RmsD of model #22 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #22 with respect to the real structure is 0.91
The input RmsD of model #23 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #23 with respect to the real structure is 0.91
The input RmsD of model #24 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #24 with respect to the real structure is 0.91
The input RmsD of model #25 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #25 with respect to the real structure is 0.91
The input RmsD of model #26 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #26 with respect to the real structure is 0.91
The input RmsD of model #27 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #27 with respect to the real structure is 0.91
The input RmsD of model #28 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #28 with respect to the real structure is 0.91
The input RmsD of model #29 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #29 with respect to the real structure is 0.91
The input RmsD of model #30 with respect to the real structure is 0.10
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #30 with respect to the real structure is 0.91
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.007650
Final VRMS delta = 0.000000
RMSD upper limit(s): 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92
RMSD lower limit(s): 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91
Averages calculated from contents of pdb file(s)
Average molecular weight = 490.71
Integration Sphere
The integration sphere is: 10.9432
The unit cell will be a box equal to the extent of the model + integration
sphere + resolution
The resolution limit is: 1.35005
Unit Cell: 26.94 22.20 20.56 90.00 90.00 90.00
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [ 0.720 -0.416 0.555]
[ 0.588 0.791 -0.170]
[-0.368 0.449 0.814]
Rotation (Euler): ( 342.970 35.490 50.631)
Translation: ( 0.119 -0.780 -0.329)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 72 54 50
Spreading calculation onto 16 threads.
Electron Density Calculation
0% 100%
|===============| DONE
Spreading calculation onto 16 threads.
Weighting Structure Factors
0% 100%
|==| DONE
-------------------------
ROTATION FUNCTION #1 OF 1
-------------------------
Search Ensemble: autoMR
Sampling: 7.06 degrees
Known MR solutions
(empty solution set - no components)
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 52
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 8293
Maximum total angular momentum value is 52
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|========================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 52
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|======================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 52
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|===| DONE
34547 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: -0.00686744
Sigma of Scores: 6.91781
Highest Score: 27.7003
Highest Z-score: 4.0052
Lowest Score: -22.9481
Lowest Z-score: -3.31625
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.7003 scaled to 100.
Mean -0.00686744 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 725 sites over 54% of top
725 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 270.5 71.2 315.6 100.0 4.01
2 201.0 167.0 258.6 96.8 3.88
3 169.6 169.1 225.0 94.2 3.77
#SITES = 725: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.846028
3 94.236621
$$
Top 725 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #1 of 1
0% 100%
|===============================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #1 of 1
0% 100%
|=================================| DONE
Mean Score (Sigma): -6.50951 (3.99)
Highest Score (Z-score): 10.8221 (4.34)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 76 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 270.5 71.2 315.6 +10.82 4.34 0.0 5 100.0/100.0
2 4 92.8 111.7 137.7 +10.61 4.29 177.0 14 92.3/ 92.3
3 11 271.3 112.6 136.5 +9.29 3.96 179.2 11 90.0/ 90.0
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 10.822132 5
2 10.606201 14
3 9.288029 11
4 9.002160 4
5 8.878255 4
6 8.807840 3
7 8.662730 3
8 8.267529 3
9 8.229382 10
10 8.037317 3
11 7.889378 9
12 7.887837 2
13 7.790173 1
14 7.775257 4
15 7.770850 6
16 7.724074 8
17 7.697413 5
18 7.643958 3
19 7.576579 2
20 7.537574 3
21 7.525863 10
22 7.478941 1
23 7.421428 3
24 7.401039 6
25 7.309598 4
26 7.256815 6
27 7.245525 5
28 7.156136 4
29 7.125847 9
30 7.121378 3
31 7.105963 4
32 7.042164 3
33 7.031825 6
34 6.883224 5
35 6.726233 7
36 6.533764 2
37 6.413272 4
38 6.211350 2
39 6.125758 1
40 6.082301 3
41 6.011820 3
42 5.855447 2
43 5.628513 2
44 5.608316 2
45 5.568410 1
46 5.544379 2
47 5.512763 3
48 5.375635 2
49 5.251467 3
50 5.233812 1
51 5.230888 1
52 5.224412 1
53 5.181614 2
54 5.144528 2
55 5.129065 5
56 4.972352 3
57 4.936384 1
58 4.804848 1
59 4.772614 5
60 4.765239 2
61 4.725084 1
62 4.716880 2
63 4.604553 1
64 4.551902 1
65 4.540896 2
66 4.419439 2
67 4.298274 1
68 4.263976 1
69 4.262614 1
70 4.122898 1
71 4.044109 2
72 4.016418 1
73 3.985526 2
74 3.976785 1
75 3.967758 1
76 3.938472 1
$$
Rotation Function Table: autoMR
-------------------------------
(Z-scores from Fast Rotation Function)
#SET Top (Z) Second (Z) Third (Z)
1 10.82 4.34 10.61 4.29 9.29 3.96
---- ---------- ----- ---------- ----- ---------- -----
---------------
FINAL SELECTION
---------------
Select by Percentage of Top value: 60
Top RF = 10.8221
Number of sets stored before final selection = 1
Number of solutions stored before final selection = 76
Number of sets stored (deleted) after final selection = 1 (0)
Number of solutions stored (deleted) after final selection = 76 (0)
Percent used for purge = 60%
Rotation Function Final Selection Table
---------------------------------------
Rotation list length by SET
SET# Start Final Deleted Set (*)
1 76 76 -
ALL 76 76
$TABLE : Rotation Function Component #1 (autoMR) :
$GRAPHS
:RF Number vs LL-gain:AUTO:1,2: :RF Number vs Z-Score:AUTO:1,3:
$$
Number LLG Z-Score
$$ loggraph $$
1 10.82 4.34
2 10.61 4.29
3 9.29 3.96
4 9.00 3.88
5 8.88 3.85
6 8.81 3.84
7 8.66 3.80
8 8.27 3.70
9 8.23 3.69
10 8.04 3.64
11 7.89 3.61
12 7.89 3.61
13 7.79 3.58
14 7.78 3.58
15 7.77 3.58
16 7.72 3.56
17 7.70 3.56
18 7.64 3.54
19 7.58 3.53
20 7.54 3.52
21 7.53 3.52
22 7.48 3.50
23 7.42 3.49
24 7.40 3.48
25 7.31 3.46
26 7.26 3.45
27 7.25 3.44
28 7.16 3.42
29 7.13 3.41
30 7.12 3.41
31 7.11 3.41
32 7.04 3.39
33 7.03 3.39
34 6.88 3.35
35 6.73 3.31
36 6.53 3.27
37 6.41 3.24
38 6.21 3.19
39 6.13 3.16
40 6.08 3.15
41 6.01 3.14
42 5.86 3.10
43 5.63 3.04
44 5.61 3.03
45 5.57 3.02
46 5.54 3.02
47 5.51 3.01
48 5.38 2.98
49 5.25 2.95
50 5.23 2.94
51 5.23 2.94
52 5.22 2.94
53 5.18 2.93
54 5.14 2.92
55 5.13 2.91
56 4.97 2.88
57 4.94 2.87
58 4.80 2.83
59 4.77 2.83
60 4.77 2.82
61 4.73 2.81
62 4.72 2.81
63 4.60 2.78
64 4.55 2.77
65 4.54 2.77
66 4.42 2.74
67 4.30 2.71
68 4.26 2.70
69 4.26 2.70
70 4.12 2.66
71 4.04 2.64
72 4.02 2.64
73 3.99 2.63
74 3.98 2.63
75 3.97 2.62
76 3.94 2.62
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 9 mins 15.81 secs ( 555.81 secs)
Finished: Sun Aug 25 21:58:39 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT TRANSLATION FUNCTION 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
-----------------------------
DATA FOR TRANSLATION FUNCTION
-----------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 1.35 25.69 (8293)
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (8293)
- half number of centrics (0/2)
= -8293
With correction for SigF,
Wilson log(likelihood) = -8264.19
------------------------
ALTERNATIVE SPACE GROUPS
------------------------
Space Group(s) to be tested:
P 1
----------
ENSEMBLING
----------
Ensembling Table
----------------
Ensemble Mean-Radius Model# Initial-RMS
autoMR 5.47 1 0.912
2 0.912
3 0.912
4 0.912
5 0.912
6 0.912
7 0.912
8 0.912
9 0.912
10 0.912
11 0.912
12 0.912
13 0.912
14 0.912
15 0.912
16 0.912
17 0.912
18 0.912
19 0.912
20 0.912
21 0.912
22 0.912
23 0.912
24 0.912
25 0.912
26 0.912
27 0.912
28 0.912
29 0.912
30 0.912
---------------------
TRANSLATION FUNCTIONS
---------------------
Target Function: LETF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Sampling: 0.34 Angstroms
----------------------------
TRANSLATION FUNCTION #1 OF 1
----------------------------
Set #1: Known MR solutions
(empty solution set - no components)
This TF set has 76 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 270.5 71.2 315.6 autoMR
2 92.8 111.7 137.7 autoMR
3 271.3 112.6 136.5 autoMR
4 274.4 113.3 147.9 autoMR
5 275.7 77.4 137.0 autoMR
6 99.5 71.7 132.6 autoMR
7 277.7 69.3 136.0 autoMR
8 281.4 12.5 130.9 autoMR
9 328.0 8.9 81.8 autoMR
10 66.9 172.5 286.1 autoMR
11 276.7 75.4 309.0 autoMR
12 278.8 69.2 312.7 autoMR
13 91.7 76.3 138.5 autoMR
14 87.1 66.8 321.9 autoMR
15 174.2 7.6 65.8 autoMR
16 201.0 167.0 258.6 autoMR
17 262.3 73.3 318.5 autoMR
18 265.2 69.2 325.2 autoMR
19 276.8 122.0 135.8 autoMR
20 323.3 18.3 104.3 autoMR
21 278.6 4.5 135.0 autoMR
22 95.3 66.3 127.8 autoMR
23 115.8 0.5 118.4 autoMR
24 92.1 28.1 136.3 autoMR
25 156.1 175.7 203.8 autoMR
26 63.0 171.0 290.1 autoMR
27 201.1 168.2 250.7 autoMR
28 276.6 96.5 146.8 autoMR
29 30.7 160.1 274.3 autoMR
30 257.0 113.5 313.5 autoMR
31 95.4 64.5 318.6 autoMR
32 268.5 111.4 125.3 autoMR
33 57.7 169.5 292.6 autoMR
34 82.8 77.0 323.7 autoMR
35 221.3 175.9 89.1 autoMR
36 98.1 18.5 126.8 autoMR
37 78.5 1.4 329.5 autoMR
38 24.2 158.1 275.6 autoMR
39 88.7 12.8 130.7 autoMR
40 92.3 36.6 141.2 autoMR
41 75.5 74.0 331.7 autoMR
42 99.6 8.5 133.3 autoMR
43 258.8 78.0 325.1 autoMR
44 139.5 19.2 104.7 autoMR
45 62.3 108.2 331.1 autoMR
46 274.1 126.7 142.3 autoMR
47 276.1 119.4 126.2 autoMR
48 201.5 14.7 40.1 autoMR
49 172.5 169.1 235.8 autoMR
50 235.1 89.4 354.6 autoMR
51 127.6 25.7 121.5 autoMR
52 110.1 97.0 171.0 autoMR
53 245.4 79.3 351.6 autoMR
54 251.5 81.0 341.5 autoMR
55 254.0 76.3 335.0 autoMR
56 139.8 7.5 256.5 autoMR
57 272.0 107.1 118.6 autoMR
58 199.5 168.9 241.1 autoMR
59 110.6 108.5 154.5 autoMR
60 249.4 85.4 348.1 autoMR
61 83.0 54.2 316.9 autoMR
62 267.9 7.5 327.4 autoMR
63 116.1 112.4 161.3 autoMR
64 63.6 83.6 358.5 autoMR
65 119.4 170.8 335.8 autoMR
66 104.1 93.2 163.8 autoMR
67 81.3 85.3 323.1 autoMR
68 79.8 6.9 134.2 autoMR
69 242.2 87.4 351.3 autoMR
70 320.1 16.1 266.0 autoMR
71 158.1 142.9 235.9 autoMR
72 89.3 103.1 149.7 autoMR
73 1.9 158.4 254.2 autoMR
74 196.3 123.7 21.2 autoMR
75 68.3 173.8 279.7 autoMR
76 42.4 84.9 16.7 autoMR
SET #1 of 1 TRIAL #1 of 76
--------------------------
Search Euler = 270.5 71.2 315.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #2 of 76
--------------------------
Search Euler = 92.8 111.7 137.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #3 of 76
--------------------------
Search Euler = 271.3 112.6 136.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #4 of 76
--------------------------
Search Euler = 274.4 113.3 147.9, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #5 of 76
--------------------------
Search Euler = 275.7 77.4 137.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #6 of 76
--------------------------
Search Euler = 99.5 71.7 132.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #7 of 76
--------------------------
Search Euler = 277.7 69.3 136.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #8 of 76
--------------------------
Search Euler = 281.4 12.5 130.9, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #9 of 76
--------------------------
Search Euler = 328.0 8.9 81.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #10 of 76
---------------------------
Search Euler = 66.9 172.5 286.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #11 of 76
---------------------------
Search Euler = 276.7 75.4 309.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #12 of 76
---------------------------
Search Euler = 278.8 69.2 312.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #13 of 76
---------------------------
Search Euler = 91.7 76.3 138.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #14 of 76
---------------------------
Search Euler = 87.1 66.8 321.9, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #15 of 76
---------------------------
Search Euler = 174.2 7.6 65.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #16 of 76
---------------------------
Search Euler = 201.0 167.0 258.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #17 of 76
---------------------------
Search Euler = 262.3 73.3 318.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #18 of 76
---------------------------
Search Euler = 265.2 69.2 325.2, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #19 of 76
---------------------------
Search Euler = 276.8 122.0 135.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #20 of 76
---------------------------
Search Euler = 323.3 18.3 104.3, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #21 of 76
---------------------------
Search Euler = 278.6 4.5 135.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #22 of 76
---------------------------
Search Euler = 95.3 66.3 127.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #23 of 76
---------------------------
Search Euler = 115.8 0.5 118.4, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #24 of 76
---------------------------
Search Euler = 92.1 28.1 136.3, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #25 of 76
---------------------------
Search Euler = 156.1 175.7 203.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #26 of 76
---------------------------
Search Euler = 63.0 171.0 290.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #27 of 76
---------------------------
Search Euler = 201.1 168.2 250.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #28 of 76
---------------------------
Search Euler = 276.6 96.5 146.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #29 of 76
---------------------------
Search Euler = 30.7 160.1 274.3, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #30 of 76
---------------------------
Search Euler = 257.0 113.5 313.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #31 of 76
---------------------------
Search Euler = 95.4 64.5 318.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #32 of 76
---------------------------
Search Euler = 268.5 111.4 125.3, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #33 of 76
---------------------------
Search Euler = 57.7 169.5 292.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #34 of 76
---------------------------
Search Euler = 82.8 77.0 323.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #35 of 76
---------------------------
Search Euler = 221.3 175.9 89.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #36 of 76
---------------------------
Search Euler = 98.1 18.5 126.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #37 of 76
---------------------------
Search Euler = 78.5 1.4 329.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #38 of 76
---------------------------
Search Euler = 24.2 158.1 275.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #39 of 76
---------------------------
Search Euler = 88.7 12.8 130.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #40 of 76
---------------------------
Search Euler = 92.3 36.6 141.2, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #41 of 76
---------------------------
Search Euler = 75.5 74.0 331.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #42 of 76
---------------------------
Search Euler = 99.6 8.5 133.3, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #43 of 76
---------------------------
Search Euler = 258.8 78.0 325.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #44 of 76
---------------------------
Search Euler = 139.5 19.2 104.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #45 of 76
---------------------------
Search Euler = 62.3 108.2 331.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #46 of 76
---------------------------
Search Euler = 274.1 126.7 142.3, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #47 of 76
---------------------------
Search Euler = 276.1 119.4 126.2, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #48 of 76
---------------------------
Search Euler = 201.5 14.7 40.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #49 of 76
---------------------------
Search Euler = 172.5 169.1 235.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #50 of 76
---------------------------
Search Euler = 235.1 89.4 354.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #51 of 76
---------------------------
Search Euler = 127.6 25.7 121.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #52 of 76
---------------------------
Search Euler = 110.1 97.0 171.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #53 of 76
---------------------------
Search Euler = 245.4 79.3 351.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #54 of 76
---------------------------
Search Euler = 251.5 81.0 341.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #55 of 76
---------------------------
Search Euler = 254.0 76.3 335.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #56 of 76
---------------------------
Search Euler = 139.8 7.5 256.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #57 of 76
---------------------------
Search Euler = 272.0 107.1 118.6, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #58 of 76
---------------------------
Search Euler = 199.5 168.9 241.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #59 of 76
---------------------------
Search Euler = 110.6 108.5 154.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #60 of 76
---------------------------
Search Euler = 249.4 85.4 348.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #61 of 76
---------------------------
Search Euler = 83.0 54.2 316.9, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #62 of 76
---------------------------
Search Euler = 267.9 7.5 327.4, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #63 of 76
---------------------------
Search Euler = 116.1 112.4 161.3, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #64 of 76
---------------------------
Search Euler = 63.6 83.6 358.5, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #65 of 76
---------------------------
Search Euler = 119.4 170.8 335.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #66 of 76
---------------------------
Search Euler = 104.1 93.2 163.8, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #67 of 76
---------------------------
Search Euler = 81.3 85.3 323.1, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #68 of 76
---------------------------
Search Euler = 79.8 6.9 134.2, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #69 of 76
---------------------------
Search Euler = 242.2 87.4 351.3, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #70 of 76
---------------------------
Search Euler = 320.1 16.1 266.0, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #71 of 76
---------------------------
Search Euler = 158.1 142.9 235.9, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #72 of 76
---------------------------
Search Euler = 89.3 103.1 149.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #73 of 76
---------------------------
Search Euler = 1.9 158.4 254.2, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #74 of 76
---------------------------
Search Euler = 196.3 123.7 21.2, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #75 of 76
---------------------------
Search Euler = 68.3 173.8 279.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
SET #1 of 1 TRIAL #76 of 76
---------------------------
Search Euler = 42.4 84.9 16.7, Ensemble = autoMR
Known MR solutions
(empty solution set - no components)
Special Case: Search for first ensemble in P1
Translation Function Table
--------------------------
SET ROT Top (Z) Second (Z) Third (Z) Ensemble SpaceGroup
1 1 * * - - - - autoMR P 1
1 2 * * - - - - autoMR P 1
1 3 * * - - - - autoMR P 1
1 4 * * - - - - autoMR P 1
1 5 * * - - - - autoMR P 1
1 6 * * - - - - autoMR P 1
1 7 * * - - - - autoMR P 1
1 8 * * - - - - autoMR P 1
1 9 * * - - - - autoMR P 1
1 10 * * - - - - autoMR P 1
1 11 * * - - - - autoMR P 1
1 12 * * - - - - autoMR P 1
1 13 * * - - - - autoMR P 1
1 14 * * - - - - autoMR P 1
1 15 * * - - - - autoMR P 1
1 16 * * - - - - autoMR P 1
1 17 * * - - - - autoMR P 1
1 18 * * - - - - autoMR P 1
1 19 * * - - - - autoMR P 1
1 20 * * - - - - autoMR P 1
1 21 * * - - - - autoMR P 1
1 22 * * - - - - autoMR P 1
1 23 * * - - - - autoMR P 1
1 24 * * - - - - autoMR P 1
1 25 * * - - - - autoMR P 1
1 26 * * - - - - autoMR P 1
1 27 * * - - - - autoMR P 1
1 28 * * - - - - autoMR P 1
1 29 * * - - - - autoMR P 1
1 30 * * - - - - autoMR P 1
1 31 * * - - - - autoMR P 1
1 32 * * - - - - autoMR P 1
1 33 * * - - - - autoMR P 1
1 34 * * - - - - autoMR P 1
1 35 * * - - - - autoMR P 1
1 36 * * - - - - autoMR P 1
1 37 * * - - - - autoMR P 1
1 38 * * - - - - autoMR P 1
1 39 * * - - - - autoMR P 1
1 40 * * - - - - autoMR P 1
1 41 * * - - - - autoMR P 1
1 42 * * - - - - autoMR P 1
1 43 * * - - - - autoMR P 1
1 44 * * - - - - autoMR P 1
1 45 * * - - - - autoMR P 1
1 46 * * - - - - autoMR P 1
1 47 * * - - - - autoMR P 1
1 48 * * - - - - autoMR P 1
1 49 * * - - - - autoMR P 1
1 50 * * - - - - autoMR P 1
1 51 * * - - - - autoMR P 1
1 52 * * - - - - autoMR P 1
1 53 * * - - - - autoMR P 1
1 54 * * - - - - autoMR P 1
1 55 * * - - - - autoMR P 1
1 56 * * - - - - autoMR P 1
1 57 * * - - - - autoMR P 1
1 58 * * - - - - autoMR P 1
1 59 * * - - - - autoMR P 1
1 60 * * - - - - autoMR P 1
1 61 * * - - - - autoMR P 1
1 62 * * - - - - autoMR P 1
1 63 * * - - - - autoMR P 1
1 64 * * - - - - autoMR P 1
1 65 * * - - - - autoMR P 1
1 66 * * - - - - autoMR P 1
1 67 * * - - - - autoMR P 1
1 68 * * - - - - autoMR P 1
1 69 * * - - - - autoMR P 1
1 70 * * - - - - autoMR P 1
1 71 * * - - - - autoMR P 1
1 72 * * - - - - autoMR P 1
1 73 * * - - - - autoMR P 1
1 74 * * - - - - autoMR P 1
1 75 * * - - - - autoMR P 1
1 76 * * - - - - autoMR P 1
--- ---
$TABLE : Translation Function Component #1 (autoMR):
$GRAPHS
:TF Number vs LL-gain:AUTO:1,2: :TF Number vs Z-Score:AUTO:1,3:
$$
Number LLG Z-Score
$$ loggraph $$
1 4.35 4.34
2 4.11 4.29
3 3.07 3.96
4 2.79 3.88
5 2.55 3.85
6 2.47 3.84
7 2.42 3.80
8 2.06 3.69
9 2.00 3.70
10 1.77 3.64
11 1.65 3.58
12 1.62 3.56
13 1.61 3.61
14 1.55 3.54
15 1.55 3.56
16 1.54 3.58
17 1.49 3.61
18 1.49 3.58
19 1.34 3.52
20 1.28 3.50
21 1.27 3.53
22 1.24 3.52
23 1.24 3.46
24 1.22 3.49
25 1.17 3.44
26 1.16 3.48
27 1.08 3.41
28 1.07 3.42
29 1.05 3.41
30 1.04 3.45
31 0.94 3.35
32 0.89 3.41
33 0.85 3.39
34 0.80 3.31
35 0.74 3.39
36 0.51 3.24
37 0.36 3.27
38 0.13 3.19
39 0.03 3.14
40 0.02 3.15
41 0.00 3.16
42 -0.17 3.10
43 -0.30 3.04
44 -0.37 3.03
45 -0.44 3.02
46 -0.54 3.02
47 -0.58 2.98
48 -0.66 3.01
49 -0.72 2.95
50 -0.73 2.94
51 -0.73 2.94
52 -0.75 2.91
53 -0.94 2.88
54 -0.95 2.92
55 -1.07 2.93
56 -1.15 2.94
57 -1.19 2.83
58 -1.19 2.87
59 -1.21 2.81
60 -1.21 2.81
61 -1.31 2.83
62 -1.35 2.82
63 -1.44 2.71
64 -1.44 2.74
65 -1.51 2.77
66 -1.52 2.78
67 -1.54 2.77
68 -1.61 2.70
69 -1.81 2.66
70 -1.88 2.62
71 -1.89 2.64
72 -1.91 2.63
73 -1.91 2.70
74 -1.99 2.63
75 -2.00 2.62
76 -2.01 2.64
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 9 mins 18.54 secs ( 558.54 secs)
Finished: Sun Aug 25 21:58:39 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT PACKING ANALYSIS 2.5.4 ***
*************************************************************************************
Unit Cell: 20.85 20.91 27.06 102.40 95.33 119.62
-----------------
ENSEMBLE SYMMETRY
-----------------
Ensembling Parameters
Sequence Coverage 0.9
Sequence Identity 0.95
Minimum Rmsd 1
Angular Tolerance 0.035
Spatial Tolerance 0.5
Ensemble "autoMR" Point Group: 1
----------------------
STRUCTURES FOR PACKING
----------------------
Packing will be performed with "trace" atoms. which are C-alphas for protein, P
and selected N for nucleic acid
If there are no trace atoms in the molecule(s) all atoms will be used in the
packing test
If the trace length exceeds 1000 atoms then the molecule(s) will be sampled on a
hexagonal grid and the clash distance increased in proportion to the size of the
hexagonal grid sampling
When an ensemble consists of more than one structure, the structure with the
highest homology is selected for packing and the structure trimmed of loops that
diverge more than 3A from other atoms in the ensemble
Ensemble: autoMR
----------------
All atoms = 67
Structure with lowest rms =
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb (0.1)
Trace length = 5
Trace atoms clash if they are closer than 3.00 Angstroms
----------------
PACKING FUNCTION
----------------
There are 76 solutions to pack
Spreading calculation onto 16 threads.
Packing analysis
0% 100%
|======| DONE
Packing Table
-------------
Solutions accepted if total number of clashes <= 5% of trace atoms
i.e. total number of clashes <= 0
AND if number of clashes <= 5% of trace atoms for each ensemble
i.e. autoMR: number of clashes <= 0
# # #Clash Packs SpaceGroup Annotation
1 1 0 YES P 1 RFZ=4.3 TFZ=*
2 2 0 YES P 1 RFZ=4.3 TFZ=*
3 3 0 YES P 1 RFZ=4.0 TFZ=*
4 4 0 YES P 1 RFZ=3.9 TFZ=*
5 5 0 YES P 1 RFZ=3.9 TFZ=*
6 6 0 YES P 1 RFZ=3.8 TFZ=*
7 7 0 YES P 1 RFZ=3.8 TFZ=*
8 8 0 YES P 1 RFZ=3.7 TFZ=*
9 9 0 YES P 1 RFZ=3.7 TFZ=*
10 10 0 YES P 1 RFZ=3.6 TFZ=*
11 11 0 YES P 1 RFZ=3.6 TFZ=*
12 12 0 YES P 1 RFZ=3.6 TFZ=*
13 13 0 YES P 1 RFZ=3.6 TFZ=*
14 14 0 YES P 1 RFZ=3.5 TFZ=*
15 15 0 YES P 1 RFZ=3.6 TFZ=*
16 16 0 YES P 1 RFZ=3.6 TFZ=*
17 17 0 YES P 1 RFZ=3.6 TFZ=*
18 18 0 YES P 1 RFZ=3.6 TFZ=*
19 19 0 YES P 1 RFZ=3.5 TFZ=*
20 20 0 YES P 1 RFZ=3.5 TFZ=*
21 21 0 YES P 1 RFZ=3.5 TFZ=*
22 22 0 YES P 1 RFZ=3.5 TFZ=*
23 23 0 YES P 1 RFZ=3.5 TFZ=*
24 24 0 YES P 1 RFZ=3.5 TFZ=*
25 25 0 YES P 1 RFZ=3.4 TFZ=*
26 26 0 YES P 1 RFZ=3.5 TFZ=*
27 27 0 YES P 1 RFZ=3.4 TFZ=*
28 28 0 YES P 1 RFZ=3.4 TFZ=*
29 29 0 YES P 1 RFZ=3.4 TFZ=*
30 30 0 YES P 1 RFZ=3.4 TFZ=*
31 31 0 YES P 1 RFZ=3.4 TFZ=*
32 32 0 YES P 1 RFZ=3.4 TFZ=*
33 33 0 YES P 1 RFZ=3.4 TFZ=*
34 34 0 YES P 1 RFZ=3.3 TFZ=*
35 35 0 YES P 1 RFZ=3.4 TFZ=*
36 36 0 YES P 1 RFZ=3.2 TFZ=*
37 37 0 YES P 1 RFZ=3.3 TFZ=*
38 38 0 YES P 1 RFZ=3.2 TFZ=*
39 39 0 YES P 1 RFZ=3.1 TFZ=*
40 40 0 YES P 1 RFZ=3.2 TFZ=*
41 41 0 YES P 1 RFZ=3.2 TFZ=*
42 42 0 YES P 1 RFZ=3.1 TFZ=*
43 43 0 YES P 1 RFZ=3.0 TFZ=*
44 44 0 YES P 1 RFZ=3.0 TFZ=*
45 45 0 YES P 1 RFZ=3.0 TFZ=*
46 46 0 YES P 1 RFZ=3.0 TFZ=*
47 47 0 YES P 1 RFZ=3.0 TFZ=*
48 48 0 YES P 1 RFZ=3.0 TFZ=*
49 49 0 YES P 1 RFZ=2.9 TFZ=*
50 50 0 YES P 1 RFZ=2.9 TFZ=*
51 51 0 YES P 1 RFZ=2.9 TFZ=*
52 52 0 YES P 1 RFZ=2.9 TFZ=*
53 53 0 YES P 1 RFZ=2.9 TFZ=*
54 54 0 YES P 1 RFZ=2.9 TFZ=*
55 55 0 YES P 1 RFZ=2.9 TFZ=*
56 56 0 YES P 1 RFZ=2.9 TFZ=*
57 57 0 YES P 1 RFZ=2.8 TFZ=*
58 58 0 YES P 1 RFZ=2.9 TFZ=*
59 59 0 YES P 1 RFZ=2.8 TFZ=*
60 60 0 YES P 1 RFZ=2.8 TFZ=*
61 61 0 YES P 1 RFZ=2.8 TFZ=*
62 62 0 YES P 1 RFZ=2.8 TFZ=*
63 63 0 YES P 1 RFZ=2.7 TFZ=*
64 64 0 YES P 1 RFZ=2.7 TFZ=*
65 65 0 YES P 1 RFZ=2.8 TFZ=*
66 66 0 YES P 1 RFZ=2.8 TFZ=*
67 67 0 YES P 1 RFZ=2.8 TFZ=*
68 68 0 YES P 1 RFZ=2.7 TFZ=*
69 69 0 YES P 1 RFZ=2.7 TFZ=*
70 70 0 YES P 1 RFZ=2.6 TFZ=*
71 71 0 YES P 1 RFZ=2.6 TFZ=*
72 72 0 YES P 1 RFZ=2.6 TFZ=*
73 73 0 YES P 1 RFZ=2.7 TFZ=*
74 74 0 YES P 1 RFZ=2.6 TFZ=*
75 75 0 YES P 1 RFZ=2.6 TFZ=*
76 76 0 YES P 1 RFZ=2.6 TFZ=*
76 accepted of 76 solutions
------------
OUTPUT FILES
------------
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 9 mins 20.43 secs ( 560.43 secs)
Finished: Sun Aug 25 21:58:40 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT REFINEMENT AND PHASING 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
-------------------------------
DATA FOR REFINEMENT AND PHASING
-------------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 1.35 25.69 (8293)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (8293)
- half number of centrics (0/2)
= -8293
With correction for SigF,
Wilson log(likelihood) = -8264.19
----------
ENSEMBLING
----------
Ensembling Table
----------------
Ensemble Mean-Radius Model# Initial-RMS
autoMR 5.47 1 0.912
2 0.912
3 0.912
4 0.912
5 0.912
6 0.912
7 0.912
8 0.912
9 0.912
10 0.912
11 0.912
12 0.912
13 0.912
14 0.912
15 0.912
16 0.912
17 0.912
18 0.912
19 0.912
20 0.912
21 0.912
22 0.912
23 0.912
24 0.912
25 0.912
26 0.912
27 0.912
28 0.912
29 0.912
30 0.912
----------
REFINEMENT
----------
Protocol cycle #1 of 1
Refinement protocol for this macrocycle:
ROTATION : REFINE
TRANSLATION : REFINE
BFACTOR : REFINE
MODEL VRMS : FIX
MODEL SOLVENT : FIX
MAP CELL SCALE: FIX
LAST ONLY : FALSE
There are 76 solutions to refine
Spreading calculation onto 16 threads.
Refining solutions
0% 100%
|======| DONE
REFINING SET # 1 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.5 71.2 315.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.825 11.021 0.196
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.1541 -1.9167 +0.4092 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.3 315.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 2 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.8 111.7 137.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.914 11.171 0.257
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0040 -0.4590 +1.3724 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 3 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.3 112.6 136.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.304 10.028 0.724
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5487 -1.5630 -0.7484 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 4 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.4 113.3 147.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.061 10.000 0.939
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.9637 -2.6964 -7.5655 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.9 116.1 138.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 5 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.7 77.4 137.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.980 9.392 0.412
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.4769 -0.0962 -3.5306 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.3 79.0 134.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 1 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.5 71.2 315.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 10.825
#1 10.991 0.166 0.166
#2 11.018 0.193 0.027
#3 11.021 0.196 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.825 11.021 0.196
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.1541 -1.9167 +0.4092 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.3 315.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 2 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.8 111.7 137.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 10.914
#1 11.076 0.162 0.162
#2 11.092 0.178 0.016
#3 11.164 0.250 0.073
#4 11.167 0.253 0.002
#5 11.167 0.253 0.000
#6 11.168 0.254 0.001
#7 11.169 0.255 0.001
#8 11.170 0.256 0.001
#9 11.170 0.256 0.000
#10 11.171 0.257 0.001
#11 11.171 0.257 0.000
#12 11.171 0.257 0.000
#13 11.171 0.257 0.000
#14 11.171 0.257 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
10.914 11.171 0.257
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0040 -0.4590 +1.3724 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 3 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.3 112.6 136.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 9.304
#1 9.963 0.659 0.659
#2 9.991 0.687 0.028
#3 10.010 0.706 0.019
#4 10.025 0.721 0.015
#5 10.026 0.722 0.001
#6 10.028 0.724 0.002
#7 10.028 0.724 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.304 10.028 0.724
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5487 -1.5630 -0.7484 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 4 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.4 113.3 147.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 9.061
#1 9.365 0.304 0.304
#2 9.795 0.734 0.429
#3 9.831 0.770 0.036
#4 9.950 0.889 0.119
#5 9.975 0.914 0.026
#6 9.994 0.933 0.018
#7 10.000 0.939 0.006
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.061 10.000 0.939
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.9637 -2.6964 -7.5655 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.9 116.1 138.9 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 5 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.7 77.4 137.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.980
#1 9.105 0.125 0.125
#2 9.181 0.201 0.077
#3 9.389 0.409 0.208
#4 9.392 0.412 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.980 9.392 0.412
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.4769 -0.0962 -3.5306 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.3 79.0 134.0 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 6 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 99.5 71.7 132.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.904 9.541 0.637
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.5852 -0.6542 +2.6832 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.9 69.8 134.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 7 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.7 69.3 136.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.899 9.305 0.406
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.7204 -0.4919 -2.2122 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 8 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 328.0 8.9 81.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.076 8.948 0.873
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.5784 -3.5546 +0.1299 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 300.8 11.4 112.5 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 9 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 281.4 12.5 130.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.235 8.961 0.726
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.0456 +3.7558 +1.6440 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 10 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 66.9 172.5 286.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.785 7.875 0.090
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.7052 +1.3505 +1.7611 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 54.4 172.1 275.3 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 6 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 99.5 71.7 132.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.904
#1 9.219 0.315 0.315
#2 9.482 0.579 0.263
#3 9.495 0.591 0.012
#4 9.509 0.606 0.015
#5 9.522 0.619 0.013
#6 9.536 0.632 0.013
#7 9.541 0.637 0.006
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.904 9.541 0.637
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.5852 -0.6542 +2.6832 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.9 69.8 134.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 7 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.7 69.3 136.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.899
#1 9.167 0.267 0.267
#2 9.254 0.355 0.088
#3 9.297 0.398 0.043
#4 9.298 0.399 0.000
#5 9.302 0.403 0.004
#6 9.303 0.404 0.001
#7 9.304 0.404 0.001
#8 9.304 0.405 0.001
#9 9.304 0.405 0.000
#10 9.305 0.405 0.000
#11 9.305 0.405 0.000
#12 9.305 0.406 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.899 9.305 0.406
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.7204 -0.4919 -2.2122 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 8 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 328.0 8.9 81.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.076
#1 8.527 0.451 0.451
#2 8.699 0.624 0.173
#3 8.818 0.742 0.118
#4 8.900 0.825 0.083
#5 8.930 0.854 0.030
#6 8.930 0.855 0.001
#7 8.940 0.865 0.010
#8 8.943 0.868 0.003
#9 8.946 0.871 0.003
#10 8.946 0.871 0.000
#11 8.947 0.871 0.000
#12 8.948 0.872 0.001
#13 8.948 0.873 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.076 8.948 0.873
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.5784 -3.5546 +0.1299 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 300.8 11.4 112.5 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 9 OF 76
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 281.4 12.5 130.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.235
#1 8.339 0.104 0.104
#2 8.703 0.468 0.364
#3 8.891 0.656 0.188
#4 8.923 0.688 0.032
#5 8.923 0.688 0.000
#6 8.945 0.710 0.022
#7 8.950 0.715 0.005
#8 8.959 0.724 0.009
#9 8.960 0.725 0.000
#10 8.961 0.726 0.001
#11 8.961 0.726 0.000
#12 8.961 0.726 0.001
#13 8.961 0.726 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.235 8.961 0.726
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.0456 +3.7558 +1.6440 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 10 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 66.9 172.5 286.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.785
#1 7.812 0.028 0.028
#2 7.835 0.050 0.023
#3 7.840 0.055 0.005
#4 7.875 0.090 0.035
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.785 7.875 0.090
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.7052 +1.3505 +1.7611 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 54.4 172.1 275.3 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 11 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 87.1 66.8 321.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.681 8.236 0.555
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.8505 -3.3039 +0.9981 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.1 67.9 320.6 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 12 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 201.0 167.0 258.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.711 8.685 0.974
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.9619 -2.3038 -1.8026 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 198.0 171.2 251.7 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 13 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 278.8 69.2 312.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.921 11.008 3.087
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.1869 +6.7450 +2.8420 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.6 71.7 316.2 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 14 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 265.2 69.2 325.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.482 11.008 3.525
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -7.2834 -4.3095 -3.8195 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.6 71.7 316.3 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 15 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 262.3 73.3 318.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.631 11.025 3.394
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.4463 -9.9113 -1.3857 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 11 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 87.1 66.8 321.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.681
#1 8.096 0.415 0.415
#2 8.187 0.506 0.091
#3 8.236 0.555 0.049
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.681 8.236 0.555
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.8505 -3.3039 +0.9981 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.1 67.9 320.6 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 12 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 201.0 167.0 258.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.711
#1 8.252 0.541 0.541
#2 8.379 0.668 0.127
#3 8.563 0.852 0.184
#4 8.563 0.852 0.000
#5 8.573 0.862 0.010
#6 8.682 0.971 0.109
#7 8.685 0.974 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.711 8.685 0.974
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.9619 -2.3038 -1.8026 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 198.0 171.2 251.7 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 13 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 278.8 69.2 312.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.921
#1 10.081 2.160 2.160
#2 10.775 2.854 0.694
#3 10.984 3.063 0.209
#4 11.006 3.085 0.022
#5 11.006 3.085 0.000
#6 11.007 3.086 0.000
#7 11.008 3.087 0.001
#8 11.008 3.087 0.000
#9 11.008 3.087 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.921 11.008 3.087
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.1869 +6.7450 +2.8420 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.6 71.7 316.2 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 14 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 265.2 69.2 325.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.482
#1 8.974 1.492 1.492
#2 8.974 1.492 0.000
#3 10.620 3.137 1.645
#4 10.981 3.499 0.362
#5 10.985 3.503 0.004
#6 10.998 3.516 0.013
#7 10.999 3.516 0.000
#8 11.001 3.519 0.002
#9 11.004 3.521 0.003
#10 11.004 3.522 0.000
#11 11.005 3.523 0.001
#12 11.006 3.524 0.001
#13 11.006 3.524 0.000
#14 11.006 3.524 0.000
#15 11.007 3.525 0.001
#16 11.007 3.525 0.000
#17 11.007 3.525 0.000
#18 11.007 3.525 0.000
#19 11.008 3.525 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.482 11.008 3.525
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -7.2834 -4.3095 -3.8195 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.6 71.7 316.3 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 15 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 262.3 73.3 318.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.631
#1 10.417 2.786 2.786
#2 10.805 3.174 0.388
#3 10.998 3.367 0.193
#4 11.011 3.380 0.014
#5 11.022 3.391 0.011
#6 11.023 3.392 0.002
#7 11.024 3.393 0.000
#8 11.024 3.393 0.001
#9 11.025 3.394 0.001
#10 11.025 3.394 0.000
#11 11.025 3.394 0.000
#12 11.025 3.394 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.631 11.025 3.394
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.4463 -9.9113 -1.3857 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 16 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.7 76.3 138.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.803 8.242 0.439
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.4873 +1.0007 -1.7782 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 17 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.7 75.4 309.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.077 11.007 2.930
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.2849 +3.2298 +3.1193 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.6 71.6 316.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 18 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 174.2 7.6 65.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.656 8.442 0.786
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.3345 -2.8226 -2.3571 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 161.4 4.5 75.7 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 19 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 278.6 4.5 135.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.301 8.958 1.657
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.7341 +3.6513 -3.4491 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 302.3 10.0 110.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 20 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 95.3 66.3 127.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.577 9.546 1.969
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +8.0183 +1.1589 +5.1369 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
REFINING SET # 16 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.7 76.3 138.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.803
#1 8.054 0.251 0.251
#2 8.191 0.388 0.137
#3 8.198 0.394 0.007
#4 8.218 0.415 0.021
#5 8.242 0.439 0.023
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.803 8.242 0.439
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.4873 +1.0007 -1.7782 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 17 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.7 75.4 309.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.077
#1 10.621 2.544 2.544
#2 10.681 2.604 0.060
#3 10.683 2.606 0.002
#4 10.956 2.879 0.273
#5 10.987 2.910 0.031
#6 10.998 2.921 0.011
#7 11.000 2.923 0.002
#8 11.002 2.925 0.002
#9 11.003 2.926 0.001
#10 11.005 2.928 0.002
#11 11.007 2.930 0.002
#12 11.007 2.930 0.000
#13 11.007 2.930 0.000
#14 11.007 2.930 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.077 11.007 2.930
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.2849 +3.2298 +3.1193 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.6 71.6 316.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 18 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 174.2 7.6 65.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.656
#1 8.242 0.586 0.586
#2 8.438 0.782 0.196
#3 8.442 0.786 0.004
#4 8.442 0.786 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.656 8.442 0.786
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.3345 -2.8226 -2.3571 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 161.4 4.5 75.7 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 19 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 278.6 4.5 135.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.301
#1 8.799 1.498 1.498
#2 8.836 1.535 0.037
#3 8.902 1.602 0.067
#4 8.918 1.618 0.016
#5 8.938 1.637 0.020
#6 8.953 1.652 0.015
#7 8.953 1.652 0.000
#8 8.957 1.657 0.005
#9 8.958 1.657 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.301 8.958 1.657
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.7341 +3.6513 -3.4491 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 302.3 10.0 110.1 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 20 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 95.3 66.3 127.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.577
#1 8.624 1.046 1.046
#2 8.938 1.360 0.314
#3 8.938 1.360 0.000
#4 9.134 1.557 0.196
#5 9.488 1.911 0.354
#6 9.508 1.931 0.020
#7 9.534 1.957 0.026
#8 9.539 1.962 0.005
#9 9.542 1.965 0.003
#10 9.545 1.968 0.003
#11 9.546 1.969 0.001
#12 9.546 1.969 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.577 9.546 1.969
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +8.0183 +1.1589 +5.1369 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
REFINING SET # 21 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.8 122.0 135.8 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.673 10.007 2.334
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.5707 -5.1681 +7.5945 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.2 116.1 137.8 FRAC 0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 22 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 323.3 18.3 104.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 20 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.717 8.683 0.967
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -9.4999 -3.8828 -4.3944 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 312.6 11.5 106.1 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 23 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 156.1 175.7 203.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.545 8.695 1.149
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.8366 +1.9868 +2.5779 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 24 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 115.8 0.5 118.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.453 8.444 0.991
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5076 +3.1748 +1.9999 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.2 4.5 68.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 25 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 201.1 168.2 250.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.373 8.695 1.321
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.2786 -2.8485 +4.2047 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 21 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.8 122.0 135.8 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.673
#1 8.898 1.225 1.225
#2 9.873 2.201 0.975
#3 9.989 2.316 0.115
#4 9.991 2.319 0.002
#5 10.006 2.334 0.015
#6 10.007 2.334 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.673 10.007 2.334
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.5707 -5.1681 +7.5945 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.2 116.1 137.8 FRAC 0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 22 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 323.3 18.3 104.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.717
#1 8.310 0.594 0.594
#2 8.478 0.762 0.168
#3 8.571 0.854 0.093
#4 8.604 0.887 0.033
#5 8.614 0.897 0.010
#6 8.653 0.937 0.040
#7 8.653 0.937 0.000
#8 8.662 0.945 0.008
#9 8.672 0.955 0.010
#10 8.672 0.956 0.000
#11 8.679 0.962 0.007
#12 8.681 0.965 0.002
#13 8.682 0.965 0.000
#14 8.682 0.966 0.001
#15 8.683 0.966 0.001
#16 8.683 0.966 0.000
#17 8.683 0.967 0.000
#18 8.683 0.967 0.000
#19 8.683 0.967 0.000
#20 8.683 0.967 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 20 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.717 8.683 0.967
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -9.4999 -3.8828 -4.3944 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 312.6 11.5 106.1 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 23 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 156.1 175.7 203.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.545
#1 8.560 1.015 1.015
#2 8.665 1.120 0.105
#3 8.684 1.139 0.019
#4 8.688 1.142 0.004
#5 8.689 1.143 0.001
#6 8.691 1.146 0.002
#7 8.695 1.149 0.004
#8 8.695 1.149 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.545 8.695 1.149
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +7.8366 +1.9868 +2.5779 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 24 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 115.8 0.5 118.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.453
#1 8.161 0.709 0.709
#2 8.410 0.957 0.248
#3 8.434 0.982 0.025
#4 8.436 0.983 0.002
#5 8.438 0.985 0.002
#6 8.439 0.986 0.001
#7 8.443 0.990 0.004
#8 8.443 0.991 0.001
#9 8.444 0.991 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.453 8.444 0.991
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5076 +3.1748 +1.9999 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.2 4.5 68.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 25 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 201.1 168.2 250.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.373
#1 7.726 0.353 0.353
#2 8.393 1.020 0.667
#3 8.451 1.077 0.057
#4 8.659 1.285 0.208
#5 8.675 1.301 0.016
#6 8.683 1.309 0.008
#7 8.691 1.318 0.009
#8 8.693 1.319 0.002
#9 8.695 1.321 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.373 8.695 1.321
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.2786 -2.8485 +4.2047 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 26 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 28.1 136.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.525 7.699 0.174
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.0700 +1.0862 -0.0200 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.4 26.3 133.8 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 27 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 257.0 113.5 313.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.837 8.037 1.200
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.7462 -2.8983 +0.4281 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 28 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.6 96.5 146.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.352 9.562 2.210
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -18.3162 +2.9009 -0.8842 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
REFINING SET # 29 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 95.4 64.5 318.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.065 8.292 1.227
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.7889 +4.1679 +1.5239 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 30 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 63.0 171.0 290.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.348 7.908 0.559
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.7812 +1.2706 -4.8479 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 26 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 28.1 136.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.525
#1 7.626 0.101 0.101
#2 7.656 0.131 0.030
#3 7.679 0.154 0.023
#4 7.681 0.156 0.003
#5 7.691 0.166 0.010
#6 7.693 0.168 0.002
#7 7.695 0.169 0.002
#8 7.697 0.172 0.003
#9 7.698 0.173 0.001
#10 7.699 0.174 0.001
#11 7.699 0.174 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.525 7.699 0.174
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.0700 +1.0862 -0.0200 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.4 26.3 133.8 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 27 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 257.0 113.5 313.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.837
#1 7.835 0.998 0.998
#2 7.895 1.058 0.060
#3 7.986 1.149 0.091
#4 7.994 1.157 0.008
#5 8.010 1.173 0.016
#6 8.027 1.190 0.017
#7 8.032 1.195 0.006
#8 8.036 1.199 0.004
#9 8.036 1.199 0.000
#10 8.036 1.199 0.000
#11 8.036 1.199 0.000
#12 8.037 1.200 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.837 8.037 1.200
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.7462 -2.8983 +0.4281 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 28 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.6 96.5 146.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.352
#1 8.043 0.690 0.690
#2 8.689 1.337 0.647
#3 9.428 2.075 0.738
#4 9.559 2.207 0.131
#5 9.562 2.210 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.352 9.562 2.210
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -18.3162 +2.9009 -0.8842 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
REFINING SET # 29 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 95.4 64.5 318.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.065
#1 7.998 0.932 0.932
#2 8.213 1.148 0.215
#3 8.271 1.205 0.058
#4 8.289 1.223 0.018
#5 8.290 1.224 0.001
#6 8.291 1.226 0.001
#7 8.291 1.226 0.000
#8 8.291 1.226 0.000
#9 8.292 1.227 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.065 8.292 1.227
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.7889 +4.1679 +1.5239 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 30 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 63.0 171.0 290.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.348
#1 7.613 0.265 0.265
#2 7.692 0.344 0.079
#3 7.831 0.483 0.139
#4 7.831 0.483 0.000
#5 7.892 0.543 0.061
#6 7.899 0.551 0.007
#7 7.901 0.553 0.002
#8 7.904 0.555 0.003
#9 7.907 0.559 0.003
#10 7.908 0.559 0.001
#11 7.908 0.559 0.000
#12 7.908 0.559 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.348 7.908 0.559
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.7812 +1.2706 -4.8479 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 31 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 82.8 77.0 323.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.605 7.325 0.720
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +8.4121 -0.9266 +1.3996 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.4 71.3 330.3 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 32 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 30.7 160.1 274.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.954 7.489 0.535
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.2081 -0.8748 +3.3234 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 30.0 161.0 277.1 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 33 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.7 169.5 292.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.027 8.154 1.127
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.2463 +3.5918 -3.5819 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 34 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.3 175.9 89.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.646 7.644 0.998
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5669 +4.2071 -1.9872 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 19.2 178.2 246.5 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 35 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 268.5 111.4 125.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.075 9.930 2.854
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +10.2564 +1.4090 +7.1384 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.2 115.4 138.2 FRAC 0.01 0.00 0.00 BFAC 0.00
REFINING SET # 31 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 82.8 77.0 323.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.605
#1 7.118 0.512 0.512
#2 7.147 0.542 0.029
#3 7.208 0.603 0.061
#4 7.307 0.702 0.099
#5 7.325 0.720 0.018
#6 7.325 0.720 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.605 7.325 0.720
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +8.4121 -0.9266 +1.3996 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.4 71.3 330.3 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 32 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 30.7 160.1 274.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.954
#1 7.367 0.414 0.414
#2 7.425 0.472 0.058
#3 7.433 0.479 0.008
#4 7.451 0.498 0.019
#5 7.459 0.505 0.007
#6 7.488 0.534 0.029
#7 7.489 0.535 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.954 7.489 0.535
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +1.2081 -0.8748 +3.3234 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 30.0 161.0 277.1 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 33 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.7 169.5 292.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.027
#1 7.759 0.732 0.732
#2 7.940 0.912 0.180
#3 7.973 0.946 0.033
#4 8.037 1.009 0.064
#5 8.037 1.009 0.000
#6 8.083 1.056 0.047
#7 8.118 1.090 0.034
#8 8.120 1.093 0.002
#9 8.137 1.110 0.017
#10 8.143 1.115 0.006
#11 8.144 1.117 0.002
#12 8.151 1.123 0.006
#13 8.151 1.123 0.000
#14 8.151 1.124 0.000
#15 8.152 1.125 0.001
#16 8.153 1.125 0.000
#17 8.153 1.126 0.000
#18 8.154 1.127 0.001
#19 8.154 1.127 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.027 8.154 1.127
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.2463 +3.5918 -3.5819 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 34 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 221.3 175.9 89.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.646
#1 7.274 0.628 0.628
#2 7.622 0.975 0.348
#3 7.636 0.989 0.014
#4 7.642 0.996 0.007
#5 7.644 0.998 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.646 7.644 0.998
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5669 +4.2071 -1.9872 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 19.2 178.2 246.5 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 35 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 268.5 111.4 125.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.075
#1 7.972 0.896 0.896
#2 9.186 2.111 1.215
#3 9.920 2.845 0.734
#4 9.930 2.854 0.010
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.075 9.930 2.854
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +10.2564 +1.4090 +7.1384 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 273.2 115.4 138.2 FRAC 0.01 0.00 0.00 BFAC 0.00
REFINING SET # 36 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 78.5 1.4 329.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.535 8.902 2.367
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +13.8933 +1.9528 -0.7904 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 303.2 11.4 111.4 FRAC 0.00 0.00 -0.01 BFAC 0.00
REFINING SET # 37 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.1 18.5 126.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.529 7.700 1.171
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +8.0412 -2.5518 -2.3588 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 38 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 24.2 158.1 275.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.205 7.574 1.369
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.6059 -1.1679 -2.6106 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 39 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 75.5 74.0 331.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.142 7.367 1.225
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.7038 -5.3848 -0.7966 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 40 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.3 36.6 141.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.154 7.622 1.468
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -8.6066 -1.3463 -1.7037 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 85.7 31.2 140.7 FRAC 0.01 0.01 0.00 BFAC 0.00
REFINING SET # 36 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 78.5 1.4 329.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.535
#1 8.452 1.917 1.917
#2 8.900 2.365 0.448
#3 8.902 2.367 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.535 8.902 2.367
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +13.8933 +1.9528 -0.7904 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 303.2 11.4 111.4 FRAC 0.00 0.00 -0.01 BFAC 0.00
REFINING SET # 37 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.1 18.5 126.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.529
#1 6.632 0.103 0.103
#2 6.636 0.107 0.004
#3 6.795 0.266 0.159
#4 6.795 0.266 0.000
#5 7.380 0.851 0.585
#6 7.532 1.003 0.152
#7 7.651 1.122 0.119
#8 7.680 1.151 0.029
#9 7.683 1.154 0.003
#10 7.688 1.159 0.006
#11 7.693 1.164 0.005
#12 7.695 1.166 0.002
#13 7.695 1.166 0.000
#14 7.697 1.168 0.002
#15 7.700 1.170 0.002
#16 7.700 1.170 0.000
#17 7.700 1.171 0.000
#18 7.700 1.171 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.529 7.700 1.171
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +8.0412 -2.5518 -2.3588 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 38 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 24.2 158.1 275.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.205
#1 6.967 0.762 0.762
#2 7.518 1.313 0.551
#3 7.562 1.357 0.045
#4 7.567 1.362 0.005
#5 7.572 1.367 0.005
#6 7.573 1.368 0.001
#7 7.574 1.369 0.001
#8 7.574 1.369 0.000
#9 7.574 1.369 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.205 7.574 1.369
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.6059 -1.1679 -2.6106 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 39 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 75.5 74.0 331.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.142
#1 6.755 0.613 0.613
#2 6.767 0.625 0.012
#3 7.214 1.072 0.447
#4 7.295 1.153 0.081
#5 7.341 1.199 0.045
#6 7.344 1.202 0.003
#7 7.356 1.214 0.012
#8 7.367 1.225 0.011
#9 7.367 1.225 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.142 7.367 1.225
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.7038 -5.3848 -0.7966 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 40 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.3 36.6 141.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 6.154
#1 6.704 0.550 0.550
#2 6.871 0.717 0.167
#3 7.057 0.903 0.186
#4 7.260 1.106 0.203
#5 7.281 1.127 0.021
#6 7.455 1.301 0.174
#7 7.522 1.369 0.068
#8 7.571 1.417 0.048
#9 7.588 1.434 0.017
#10 7.591 1.437 0.003
#11 7.601 1.448 0.010
#12 7.609 1.455 0.007
#13 7.611 1.458 0.003
#14 7.614 1.460 0.002
#15 7.620 1.466 0.006
#16 7.621 1.468 0.001
#17 7.621 1.468 0.000
#18 7.622 1.468 0.000
#19 7.622 1.468 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
6.154 7.622 1.468
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -8.6066 -1.3463 -1.7037 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 85.7 31.2 140.7 FRAC 0.01 0.01 0.00 BFAC 0.00
REFINING SET # 41 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 88.7 12.8 130.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.985 6.890 0.905
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5341 +0.9562 -0.9689 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 42 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 99.6 8.5 133.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.827 8.445 2.618
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.0650 +4.6448 +7.2907 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.4 4.6 68.8 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 43 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 258.8 78.0 325.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.984 5.985 0.001
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2663 -0.2000 +0.1257 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 44 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.5 19.2 104.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 2 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.710 6.366 0.656
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.3776 -1.4680 +0.6094 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 134.2 22.0 112.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 45 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.1 126.7 142.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.517 9.523 4.005
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -13.5870 +2.0483 +1.9123 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.0 114.4 135.1 FRAC -0.01 -0.01 -0.01 BFAC 0.00
REFINING SET # 41 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 88.7 12.8 130.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.985
#1 6.653 0.668 0.668
#2 6.818 0.833 0.165
#3 6.835 0.849 0.017
#4 6.847 0.861 0.012
#5 6.847 0.861 0.000
#6 6.886 0.900 0.039
#7 6.890 0.905 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.985 6.890 0.905
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.5341 +0.9562 -0.9689 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 42 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 99.6 8.5 133.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.827
#1 7.379 1.552 1.552
#2 7.914 2.087 0.535
#3 7.941 2.114 0.027
#4 8.413 2.585 0.472
#5 8.428 2.600 0.015
#6 8.431 2.604 0.003
#7 8.443 2.616 0.012
#8 8.445 2.618 0.002
#9 8.445 2.618 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.827 8.445 2.618
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.0650 +4.6448 +7.2907 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.4 4.6 68.8 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 43 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 258.8 78.0 325.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.984
#1 5.985 0.001 0.001
#2 5.985 0.001 0.000
#3 5.985 0.001 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.984 5.985 0.001
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2663 -0.2000 +0.1257 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 44 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.5 19.2 104.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.710
#1 6.361 0.651 0.651
#2 6.366 0.656 0.004
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 2 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.710 6.366 0.656
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +4.3776 -1.4680 +0.6094 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 134.2 22.0 112.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 45 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.1 126.7 142.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.517
#1 9.190 3.672 3.672
#2 9.420 3.903 0.230
#3 9.523 4.005 0.103
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.517 9.523 4.005
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -13.5870 +2.0483 +1.9123 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.0 114.4 135.1 FRAC -0.01 -0.01 -0.01 BFAC 0.00
REFINING SET # 46 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 62.3 108.2 331.1 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.504 6.622 1.118
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.6814 +4.4564 +3.6284 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 47 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 201.5 14.7 40.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.431 8.424 2.993
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.4428 -10.3980 -5.9614 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 171.6 4.1 65.4 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 48 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.1 119.4 126.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.609 9.963 4.354
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.0196 -3.8594 +12.9471 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.2 115.1 138.5 FRAC 0.01 -0.00 0.00 BFAC 0.00
REFINING SET # 49 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 172.5 169.1 235.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.299 8.693 3.394
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.3055 -2.4220 -9.7449 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.7 171.4 250.1 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 50 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 127.6 25.7 121.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.361 6.410 1.048
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.5125 +4.2437 +0.9698 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 46 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 62.3 108.2 331.1 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.504
#1 6.036 0.532 0.532
#2 6.302 0.798 0.266
#3 6.433 0.929 0.132
#4 6.433 0.929 0.000
#5 6.483 0.979 0.050
#6 6.610 1.106 0.127
#7 6.611 1.107 0.001
#8 6.616 1.112 0.005
#9 6.622 1.118 0.007
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.504 6.622 1.118
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.6814 +4.4564 +3.6284 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 47 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 201.5 14.7 40.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.431
#1 6.137 0.705 0.705
#2 7.060 1.628 0.923
#3 7.060 1.628 0.000
#4 8.147 2.715 1.087
#5 8.172 2.740 0.025
#6 8.407 2.975 0.235
#7 8.410 2.979 0.003
#8 8.422 2.991 0.012
#9 8.424 2.993 0.002
#10 8.424 2.993 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.431 8.424 2.993
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.4428 -10.3980 -5.9614 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 171.6 4.1 65.4 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 48 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.1 119.4 126.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.609
#1 8.204 2.595 2.595
#2 9.671 4.062 1.467
#3 9.869 4.260 0.198
#4 9.924 4.315 0.055
#5 9.924 4.315 0.000
#6 9.927 4.318 0.003
#7 9.930 4.321 0.003
#8 9.932 4.323 0.002
#9 9.933 4.324 0.001
#10 9.933 4.324 0.000
#11 9.942 4.333 0.009
#12 9.942 4.333 0.000
#13 9.946 4.337 0.004
#14 9.952 4.343 0.007
#15 9.953 4.344 0.000
#16 9.962 4.353 0.010
#17 9.963 4.354 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.609 9.963 4.354
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.0196 -3.8594 +12.9471 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.2 115.1 138.5 FRAC 0.01 -0.00 0.00 BFAC 0.00
REFINING SET # 49 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 172.5 169.1 235.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.299
#1 7.501 2.201 2.201
#2 8.414 3.115 0.913
#3 8.541 3.242 0.127
#4 8.585 3.286 0.044
#5 8.646 3.347 0.061
#6 8.658 3.359 0.012
#7 8.693 3.394 0.034
#8 8.693 3.394 0.000
#9 8.693 3.394 0.000
#10 8.693 3.394 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.299 8.693 3.394
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.3055 -2.4220 -9.7449 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.7 171.4 250.1 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 50 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 127.6 25.7 121.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.361
#1 6.339 0.978 0.978
#2 6.392 1.031 0.053
#3 6.393 1.032 0.001
#4 6.407 1.046 0.014
#5 6.410 1.048 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.361 6.410 1.048
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -4.5125 +4.2437 +0.9698 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 51 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 110.1 97.0 171.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.942 4.968 0.026
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3706 +0.0919 -0.6916 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 110.6 97.4 170.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 52 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 254.0 76.3 335.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.430 6.233 0.804
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.5953 +1.8287 -1.1125 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 53 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.8 7.5 256.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.981 8.929 3.948
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +23.7064 +5.6529 +6.6359 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 302.2 11.6 110.6 FRAC 0.01 0.00 -0.01 BFAC 0.00
REFINING SET # 54 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 251.5 81.0 341.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.006 5.838 0.832
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.0220 +2.2357 +5.9309 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 55 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 245.4 79.3 351.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.374 5.830 0.457
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.6668 +1.0165 +0.7498 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 247.3 82.3 349.8 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 51 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 110.1 97.0 171.0 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.942
#1 4.953 0.012 0.012
#2 4.955 0.013 0.002
#3 4.955 0.014 0.001
#4 4.960 0.018 0.004
#5 4.960 0.018 0.000
#6 4.967 0.026 0.008
#7 4.968 0.026 0.001
#8 4.968 0.026 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.942 4.968 0.026
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3706 +0.0919 -0.6916 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 110.6 97.4 170.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 52 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 254.0 76.3 335.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.430
#1 5.796 0.367 0.367
#2 6.196 0.766 0.400
#3 6.216 0.786 0.020
#4 6.227 0.797 0.011
#5 6.228 0.798 0.001
#6 6.233 0.803 0.005
#7 6.233 0.804 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.430 6.233 0.804
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.5953 +1.8287 -1.1125 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 53 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.8 7.5 256.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.981
#1 6.191 1.210 1.210
#2 6.853 1.871 0.661
#3 7.765 2.783 0.912
#4 8.431 3.450 0.666
#5 8.843 3.862 0.412
#6 8.921 3.939 0.077
#7 8.928 3.947 0.007
#8 8.929 3.948 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.981 8.929 3.948
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +23.7064 +5.6529 +6.6359 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 302.2 11.6 110.6 FRAC 0.01 0.00 -0.01 BFAC 0.00
REFINING SET # 54 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 251.5 81.0 341.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.006
#1 5.106 0.101 0.101
#2 5.269 0.264 0.163
#3 5.324 0.319 0.055
#4 5.341 0.336 0.017
#5 5.360 0.354 0.018
#6 5.360 0.354 0.000
#7 5.378 0.373 0.018
#8 5.486 0.480 0.108
#9 5.676 0.671 0.190
#10 5.703 0.697 0.027
#11 5.750 0.744 0.047
#12 5.762 0.757 0.013
#13 5.811 0.806 0.049
#14 5.811 0.806 0.000
#15 5.818 0.813 0.007
#16 5.821 0.815 0.003
#17 5.835 0.830 0.015
#18 5.837 0.831 0.001
#19 5.838 0.832 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.006 5.838 0.832
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.0220 +2.2357 +5.9309 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 55 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 245.4 79.3 351.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.374
#1 5.578 0.204 0.204
#2 5.578 0.204 0.000
#3 5.710 0.336 0.132
#4 5.711 0.338 0.002
#5 5.802 0.429 0.091
#6 5.830 0.457 0.028
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.374 5.830 0.457
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -3.6668 +1.0165 +0.7498 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 247.3 82.3 349.8 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 56 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 235.1 89.4 354.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.123 5.270 0.147
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2125 -0.5281 +0.6805 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 57 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 199.5 168.9 241.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.787 8.312 3.525
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.3054 -3.1552 +8.5310 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 167.9 172.3 216.7 FRAC -0.01 0.00 -0.00 BFAC 0.00
REFINING SET # 58 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.0 107.1 118.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.318 9.684 4.366
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +17.6559 -1.7798 +11.2836 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.8 115.2 139.2 FRAC 0.02 0.01 0.01 BFAC 0.00
REFINING SET # 59 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 83.0 54.2 316.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.595 4.900 0.304
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.1329 -0.2716 -1.6053 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 60 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 267.9 7.5 327.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.718 8.446 3.728
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +9.0828 +0.9680 -3.2590 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
REFINING SET # 56 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 235.1 89.4 354.6 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.123
#1 5.157 0.034 0.034
#2 5.174 0.051 0.017
#3 5.220 0.098 0.047
#4 5.234 0.111 0.014
#5 5.244 0.121 0.010
#6 5.244 0.122 0.000
#7 5.256 0.134 0.012
#8 5.269 0.147 0.013
#9 5.269 0.147 0.000
#10 5.270 0.147 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.123 5.270 0.147
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2125 -0.5281 +0.6805 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 57 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 199.5 168.9 241.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.787
#1 7.213 2.426 2.426
#2 8.200 3.413 0.987
#3 8.264 3.478 0.065
#4 8.312 3.525 0.048
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.787 8.312 3.525
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.3054 -3.1552 +8.5310 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 167.9 172.3 216.7 FRAC -0.01 0.00 -0.00 BFAC 0.00
REFINING SET # 58 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.0 107.1 118.6 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.318
#1 6.239 0.921 0.921
#2 6.731 1.413 0.492
#3 7.275 1.957 0.544
#4 7.425 2.107 0.150
#5 8.082 2.764 0.656
#6 9.041 3.723 0.959
#7 9.652 4.334 0.611
#8 9.684 4.366 0.031
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.318 9.684 4.366
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +17.6559 -1.7798 +11.2836 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.8 115.2 139.2 FRAC 0.02 0.01 0.01 BFAC 0.00
REFINING SET # 59 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 83.0 54.2 316.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.595
#1 4.811 0.216 0.216
#2 4.841 0.246 0.030
#3 4.890 0.294 0.048
#4 4.893 0.298 0.004
#5 4.899 0.304 0.006
#6 4.900 0.304 0.001
#7 4.900 0.304 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.595 4.900 0.304
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.1329 -0.2716 -1.6053 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 60 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 267.9 7.5 327.4 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.718
#1 6.353 1.636 1.636
#2 6.539 1.821 0.186
#3 7.986 3.268 1.447
#4 8.220 3.503 0.234
#5 8.391 3.673 0.171
#6 8.409 3.691 0.017
#7 8.443 3.725 0.034
#8 8.443 3.725 0.001
#9 8.445 3.727 0.002
#10 8.446 3.728 0.000
#11 8.446 3.728 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.718 8.446 3.728
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +9.0828 +0.9680 -3.2590 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
REFINING SET # 61 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 110.6 108.5 154.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 2 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.745 5.248 0.504
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.3318 +3.0863 +0.9395 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 116.6 110.6 160.2 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 62 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 249.4 85.4 348.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.079 5.768 0.689
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.6392 -0.8868 -2.2630 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 247.9 82.2 348.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 63 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 81.3 85.3 323.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.317 7.220 2.903
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +13.3499 -5.0152 -4.3687 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 81.5 71.5 328.3 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 64 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 104.1 93.2 163.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.158 5.078 0.920
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.8474 +1.3975 -0.9352 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 65 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 119.4 170.8 335.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.572 7.908 3.336
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.2005 +8.0268 +4.6429 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 61 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 110.6 108.5 154.5 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.745
#1 5.180 0.436 0.436
#2 5.248 0.504 0.068
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 2 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.745 5.248 0.504
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +6.3318 +3.0863 +0.9395 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 116.6 110.6 160.2 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 62 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 249.4 85.4 348.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 5.079
#1 5.288 0.209 0.209
#2 5.631 0.552 0.343
#3 5.727 0.648 0.096
#4 5.741 0.663 0.014
#5 5.753 0.674 0.011
#6 5.765 0.686 0.012
#7 5.768 0.689 0.003
#8 5.768 0.689 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
5.079 5.768 0.689
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.6392 -0.8868 -2.2630 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 247.9 82.2 348.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 63 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 81.3 85.3 323.1 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.317
#1 6.392 2.075 2.075
#2 6.904 2.587 0.512
#3 7.220 2.903 0.316
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.317 7.220 2.903
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +13.3499 -5.0152 -4.3687 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 81.5 71.5 328.3 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 64 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 104.1 93.2 163.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.158
#1 4.953 0.795 0.795
#2 4.966 0.808 0.013
#3 5.040 0.882 0.074
#4 5.071 0.913 0.031
#5 5.075 0.917 0.004
#6 5.076 0.918 0.001
#7 5.078 0.920 0.001
#8 5.078 0.920 0.000
#9 5.078 0.920 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.158 5.078 0.920
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +5.8474 +1.3975 -0.9352 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 65 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 119.4 170.8 335.8 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.572
#1 6.859 2.287 2.287
#2 7.453 2.881 0.595
#3 7.453 2.881 0.000
#4 7.807 3.235 0.354
#5 7.893 3.321 0.086
#6 7.904 3.333 0.012
#7 7.905 3.333 0.000
#8 7.906 3.334 0.001
#9 7.907 3.335 0.001
#10 7.907 3.335 0.000
#11 7.908 3.336 0.000
#12 7.908 3.336 0.000
#13 7.908 3.336 0.000
#14 7.908 3.336 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.572 7.908 3.336
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +2.2005 +8.0268 +4.6429 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 66 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 116.1 112.4 161.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.590 5.279 0.689
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.6827 +1.6933 -1.4684 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 67 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 63.6 83.6 358.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.521 4.973 0.452
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.9917 -2.7870 -0.2229 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 64.5 80.9 359.3 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 68 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 79.8 6.9 134.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.329 6.778 2.449
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +13.4029 +1.7270 -0.2050 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 95.9 18.2 125.2 FRAC -0.01 -0.01 -0.01 BFAC 0.00
REFINING SET # 69 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 320.1 16.1 266.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.241 4.291 0.051
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.5517 -0.0586 +0.3857 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 318.8 16.7 267.3 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 70 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 68.3 173.8 279.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.050 7.863 3.813
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +8.0443 -0.6934 +14.0443 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 39.5 173.2 267.0 FRAC 0.01 -0.00 0.00 BFAC 0.00
REFINING SET # 66 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 116.1 112.4 161.3 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.590
#1 5.093 0.503 0.503
#2 5.250 0.660 0.157
#3 5.278 0.688 0.028
#4 5.279 0.689 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.590 5.279 0.689
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.6827 +1.6933 -1.4684 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 67 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 63.6 83.6 358.5 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.521
#1 4.856 0.336 0.336
#2 4.884 0.364 0.028
#3 4.961 0.440 0.076
#4 4.968 0.448 0.008
#5 4.970 0.450 0.002
#6 4.973 0.452 0.003
#7 4.973 0.452 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.521 4.973 0.452
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.9917 -2.7870 -0.2229 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 64.5 80.9 359.3 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 68 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 79.8 6.9 134.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.329
#1 5.906 1.577 1.577
#2 6.390 2.061 0.484
#3 6.436 2.107 0.046
#4 6.619 2.290 0.183
#5 6.639 2.310 0.020
#6 6.778 2.449 0.139
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.329 6.778 2.449
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +13.4029 +1.7270 -0.2050 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 95.9 18.2 125.2 FRAC -0.01 -0.01 -0.01 BFAC 0.00
REFINING SET # 69 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 320.1 16.1 266.0 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.241
#1 4.249 0.008 0.008
#2 4.289 0.048 0.040
#3 4.291 0.050 0.002
#4 4.291 0.051 0.001
#5 4.291 0.051 0.000
#6 4.291 0.051 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.241 4.291 0.051
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.5517 -0.0586 +0.3857 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 318.8 16.7 267.3 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 70 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 68.3 173.8 279.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.050
#1 7.405 3.355 3.355
#2 7.480 3.430 0.075
#3 7.740 3.690 0.260
#4 7.782 3.732 0.043
#5 7.837 3.787 0.054
#6 7.863 3.813 0.026
#7 7.863 3.813 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.050 7.863 3.813
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +8.0443 -0.6934 +14.0443 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 39.5 173.2 267.0 FRAC 0.01 -0.00 0.00 BFAC 0.00
REFINING SET # 71 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.3 103.1 149.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
3.973 11.166 7.193
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.5412 +2.5080 -14.3738 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.5 111.3 139.0 FRAC 0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 72 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 1.9 158.4 254.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
3.885 7.446 3.561
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0648 -7.6604 -6.5242 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 26.9 161.9 273.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 73 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 242.2 87.4 351.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.360 5.142 0.782
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.7611 -0.2692 +2.6008 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 240.6 86.7 355.6 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 74 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.3 123.7 21.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
3.910 3.910 0.000
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0627 +0.0102 -0.0673 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.3 123.7 21.1 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 75 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.4 84.9 16.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
3.801 4.125 0.325
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.3671 +1.8898 +0.9459 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.5 87.0 16.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 71 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.3 103.1 149.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 3.973
#1 7.409 3.436 3.436
#2 7.409 3.436 0.000
#3 7.804 3.831 0.396
#4 9.066 5.093 1.262
#5 9.680 5.707 0.614
#6 10.045 6.072 0.365
#7 10.294 6.322 0.250
#8 11.048 7.075 0.753
#9 11.166 7.193 0.118
#10 11.166 7.193 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
3.973 11.166 7.193
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.5412 +2.5080 -14.3738 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.5 111.3 139.0 FRAC 0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 72 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 1.9 158.4 254.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 3.885
#1 6.127 2.243 2.243
#2 6.127 2.243 0.000
#3 7.220 3.335 1.093
#4 7.252 3.368 0.033
#5 7.431 3.546 0.179
#6 7.446 3.561 0.015
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
3.885 7.446 3.561
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0648 -7.6604 -6.5242 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 26.9 161.9 273.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 73 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 242.2 87.4 351.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.360
#1 4.575 0.215 0.215
#2 4.969 0.609 0.394
#3 5.123 0.763 0.154
#4 5.139 0.780 0.017
#5 5.142 0.782 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.360 5.142 0.782
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +3.7611 -0.2692 +2.6008 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 240.6 86.7 355.6 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 74 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.3 123.7 21.2 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 3.910
#1 3.910 0.000 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
3.910 3.910 0.000
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0627 +0.0102 -0.0673 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.3 123.7 21.1 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 75 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.4 84.9 16.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 3.801
#1 3.877 0.076 0.076
#2 4.072 0.271 0.195
#3 4.097 0.296 0.025
#4 4.117 0.316 0.019
#5 4.125 0.325 0.009
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
3.801 4.125 0.325
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.3671 +1.8898 +0.9459 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.5 87.0 16.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 76 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 158.1 142.9 235.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.033 4.261 0.227
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.7143 +0.5660 -0.7991 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 156.4 142.9 232.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 76 OF 76
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 158.1 142.9 235.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 4.033
#1 4.124 0.090 0.090
#2 4.195 0.161 0.071
#3 4.208 0.175 0.014
#4 4.255 0.222 0.047
#5 4.257 0.224 0.002
#6 4.259 0.226 0.002
#7 4.260 0.226 0.000
#8 4.260 0.227 0.001
#9 4.261 0.227 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
4.033 4.261 0.227
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -1.7143 +0.5660 -0.7991 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 156.4 142.9 232.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Calculation of TFZ Equivalents
------------------------------
One molecule in asymmetric unit in space group P1
Refined TFZ equivalent not applicable
$TABLE : Refinement After Placing Component #1 (autoMR 1.35A) :
$GRAPHS
:Solution Number vs LL-gain:AUTO:1,2,3: :Solution Number vs R-value:AUTO:1,4,5:
$$
Number final-LLG initial-LLG final-R initial-R
$$ loggraph $$
1 11.17 10.61 57.28 57.32
2 11.17 4.02 57.26 59.04
3 11.02 7.70 57.08 58.65
4 11.02 10.82 57.06 57.71
5 11.01 7.89 57.04 58.16
6 11.01 7.64 57.05 58.07
7 11.01 7.89 57.05 57.85
8 10.03 9.29 57.77 57.75
9 10.01 7.58 57.75 57.98
10 10.00 9.00 57.77 57.89
11 9.96 5.51 57.90 58.79
12 9.93 7.04 57.79 58.68
13 9.68 4.94 57.89 59.25
14 9.56 7.16 57.60 58.35
15 9.55 7.48 57.73 57.77
16 9.54 8.81 57.73 58.21
17 9.52 5.54 57.83 57.80
18 9.39 8.88 57.93 57.66
19 9.31 8.66 58.04 57.83
20 8.96 8.27 58.02 57.82
21 8.96 7.53 58.04 58.38
22 8.95 8.23 57.95 57.99
23 8.93 4.97 57.99 59.03
24 8.90 6.41 58.17 58.37
25 8.69 7.31 58.27 57.92
26 8.69 7.25 58.26 58.07
27 8.69 5.25 58.27 59.19
28 8.68 7.72 58.29 58.33
29 8.68 7.54 58.42 58.67
30 8.45 4.72 58.45 58.45
31 8.45 5.86 58.45 58.21
32 8.44 7.42 58.44 58.17
33 8.44 7.77 58.41 58.73
34 8.42 5.38 58.47 59.27
35 8.31 4.80 57.72 58.23
36 8.29 7.11 57.77 57.81
37 8.24 7.79 58.02 57.99
38 8.24 7.78 57.97 58.09
39 8.15 7.03 57.98 58.29
40 8.04 7.12 57.84 58.15
41 7.91 4.54 58.45 59.10
42 7.91 7.26 58.45 58.56
43 7.87 8.04 58.49 58.35
44 7.86 3.97 58.34 58.97
45 7.70 6.53 58.54 58.27
46 7.70 7.40 58.68 58.65
47 7.64 6.73 58.32 58.87
48 7.62 6.08 58.70 58.70
49 7.57 6.21 58.36 58.81
50 7.49 7.13 58.29 58.60
51 7.45 3.99 58.42 59.19
52 7.37 6.01 58.81 59.15
53 7.32 6.88 58.80 58.66
54 7.22 4.30 58.73 58.47
55 6.89 6.13 58.54 58.29
56 6.78 4.26 58.39 58.81
57 6.62 5.57 58.99 59.36
58 6.41 5.23 58.97 58.79
59 6.37 5.61 58.98 59.03
60 6.23 5.13 59.19 59.35
61 5.99 5.63 58.69 58.69
62 5.84 5.14 59.79 60.07
63 5.83 5.18 59.78 59.81
64 5.77 4.77 59.91 59.89
65 5.28 4.60 59.26 59.43
66 5.27 5.23 60.00 60.07
67 5.25 4.77 59.34 59.44
68 5.14 4.26 59.74 59.67
69 5.08 4.42 60.10 59.74
70 4.97 4.55 59.53 59.78
71 4.97 5.22 60.06 60.03
72 4.90 4.73 57.91 57.89
73 4.29 4.12 58.80 58.82
74 4.26 4.04 59.31 59.57
75 4.13 3.94 59.87 59.90
76 3.91 3.98 59.38 59.39
$$
---------------
FIND DUPLICATES
---------------
Check for nearly equivalent solutions
Spreading calculation onto 16 threads.
Calculating Duplicates for 76 solutions
0% 100%
|======| DONE
No Template Solution for comparison
44 duplicate solutions pruned
Refinement Table (Unsorted)
---------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
1 --- 10.8 57.7 4.3 11.0 57.1 NO 3 P 1
2 1 10.6 57.3 4.3 11.2 57.3 YES P 1
3 3 9.3 57.7 4.0 10.0 57.8 YES P 1
4 --- 9.0 57.9 3.9 10.0 57.8 NO 8 P 1
5 --- 8.9 57.7 3.9 9.4 57.9 NO 14 P 1
6 --- 8.8 58.2 3.8 9.5 57.7 NO 15 P 1
7 6 8.7 57.8 3.8 9.3 58.0 YES P 1
8 --- 8.2 58.0 3.7 8.9 58.0 NO 21 P 1
9 7 8.3 57.8 3.7 9.0 58.0 YES P 1
10 --- 8.0 58.4 3.6 7.9 58.5 NO 41 P 1
11 --- 7.8 58.1 3.6 8.2 58.0 NO 36 P 1
12 --- 7.7 58.3 3.6 8.7 58.3 NO 26 P 1
13 --- 7.9 58.2 3.6 11.0 57.0 NO 3 P 1
14 --- 7.6 58.1 3.5 11.0 57.0 NO 3 P 1
15 2 7.7 58.7 3.6 11.0 57.1 YES P 1
16 11 7.8 58.0 3.6 8.2 58.0 YES P 1
17 --- 7.9 57.9 3.6 11.0 57.0 NO 6 P 1
18 --- 7.8 58.7 3.6 8.4 58.4 NO 31 P 1
19 --- 7.5 58.4 3.5 9.0 58.0 NO 20 P 1
20 5 7.5 57.8 3.5 9.5 57.7 YES P 1
21 --- 7.6 58.0 3.5 10.0 57.8 NO 8 P 1
22 --- 7.5 58.7 3.5 8.7 58.4 NO 21 P 1
23 8 7.3 57.9 3.5 8.7 58.3 YES P 1
24 --- 7.4 58.2 3.5 8.4 58.4 NO 31 P 1
25 --- 7.2 58.1 3.4 8.7 58.3 NO 25 P 1
26 --- 7.4 58.7 3.5 7.7 58.7 NO 45 P 1
27 13 7.1 58.2 3.4 8.0 57.8 YES P 1
28 4 7.2 58.3 3.4 9.6 57.6 YES P 1
29 10 7.1 57.8 3.4 8.3 57.8 YES P 1
30 --- 7.3 58.6 3.4 7.9 58.5 NO 41 P 1
31 --- 6.9 58.7 3.4 7.3 58.8 NO 52 P 1
32 --- 7.1 58.6 3.4 7.5 58.3 NO 49 P 1
33 12 7.0 58.3 3.4 8.2 58.0 YES P 1
34 --- 6.7 58.9 3.3 7.6 58.3 NO 44 P 1
35 --- 7.0 58.7 3.4 9.9 57.8 NO 11 P 1
36 --- 6.4 58.4 3.2 8.9 58.2 NO 21 P 1
37 15 6.5 58.3 3.3 7.7 58.5 YES P 1
38 16 6.2 58.8 3.2 7.6 58.4 YES P 1
39 17 6.0 59.2 3.1 7.4 58.8 YES P 1
40 --- 6.1 58.7 3.2 7.6 58.7 NO 45 P 1
41 18 6.1 58.3 3.2 6.9 58.5 YES P 1
42 --- 5.9 58.2 3.1 8.4 58.4 NO 30 P 1
43 22 5.6 58.7 3.0 6.0 58.7 YES P 1
44 --- 5.6 59.0 3.0 6.4 59.0 NO 58 P 1
45 --- 5.5 57.8 3.0 9.5 57.8 NO 11 P 1
46 19 5.6 59.4 3.0 6.6 59.0 YES P 1
47 --- 5.4 59.3 3.0 8.4 58.5 NO 31 P 1
48 --- 5.5 58.8 3.0 10.0 57.9 NO 8 P 1
49 --- 5.3 59.2 2.9 8.7 58.3 NO 26 P 1
50 20 5.2 58.8 2.9 6.4 59.0 YES P 1
51 --- 5.2 60.0 2.9 5.0 60.1 NO 69 P 1
52 21 5.1 59.3 2.9 6.2 59.2 YES P 1
53 --- 5.0 59.0 2.9 8.9 58.0 NO 21 P 1
54 23 5.1 60.1 2.9 5.8 59.8 YES P 1
55 --- 5.2 59.8 2.9 5.8 59.8 NO 62 P 1
56 25 5.2 60.1 2.9 5.3 60.0 YES P 1
57 --- 4.8 58.2 2.8 8.3 57.7 NO 26 P 1
58 --- 4.9 59.3 2.9 9.7 57.9 NO 11 P 1
59 28 4.7 57.9 2.8 4.9 57.9 YES P 1
60 9 4.7 58.4 2.8 8.4 58.5 YES P 1
61 --- 4.8 59.4 2.8 5.2 59.3 NO 65 P 1
62 --- 4.8 59.9 2.8 5.8 59.9 NO 62 P 1
63 --- 4.3 58.5 2.7 7.2 58.7 NO 52 P 1
64 26 4.4 59.7 2.7 5.1 60.1 YES P 1
65 14 4.5 59.1 2.8 7.9 58.5 YES P 1
66 24 4.6 59.4 2.8 5.3 59.3 YES P 1
67 27 4.6 59.8 2.8 5.0 59.5 YES P 1
68 --- 4.3 58.8 2.7 6.8 58.4 NO 55 P 1
69 29 4.1 58.8 2.7 4.3 58.8 YES P 1
70 --- 4.0 59.0 2.6 7.9 58.3 NO 43 P 1
71 --- 4.0 59.0 2.6 11.2 57.3 NO 1 P 1
72 --- 4.0 59.2 2.6 7.4 58.4 NO 49 P 1
73 --- 4.3 59.7 2.7 5.1 59.7 NO 66 P 1
74 32 4.0 59.4 2.6 3.9 59.4 YES P 1
75 31 3.9 59.9 2.6 4.1 59.9 YES P 1
76 30 4.0 59.6 2.6 4.3 59.3 YES P 1
Refinement Table (Sorted)
-------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
2 1 10.6 57.3 4.3 11.2 57.3 YES P 1
71 --- 4.0 59.0 2.6 11.2 57.3 NO 1 P 1
15 2 7.7 58.7 3.6 11.0 57.1 YES P 1
1 --- 10.8 57.7 4.3 11.0 57.1 NO 3 P 1
13 --- 7.9 58.2 3.6 11.0 57.0 NO 3 P 1
14 --- 7.6 58.1 3.5 11.0 57.0 NO 3 P 1
17 --- 7.9 57.9 3.6 11.0 57.0 NO 6 P 1
3 3 9.3 57.7 4.0 10.0 57.8 YES P 1
21 --- 7.6 58.0 3.5 10.0 57.8 NO 8 P 1
4 --- 9.0 57.9 3.9 10.0 57.8 NO 8 P 1
48 --- 5.5 58.8 3.0 10.0 57.9 NO 8 P 1
35 --- 7.0 58.7 3.4 9.9 57.8 NO 11 P 1
58 --- 4.9 59.3 2.9 9.7 57.9 NO 11 P 1
28 4 7.2 58.3 3.4 9.6 57.6 YES P 1
20 5 7.5 57.8 3.5 9.5 57.7 YES P 1
6 --- 8.8 58.2 3.8 9.5 57.7 NO 15 P 1
45 --- 5.5 57.8 3.0 9.5 57.8 NO 11 P 1
5 --- 8.9 57.7 3.9 9.4 57.9 NO 14 P 1
7 6 8.7 57.8 3.8 9.3 58.0 YES P 1
9 7 8.3 57.8 3.7 9.0 58.0 YES P 1
19 --- 7.5 58.4 3.5 9.0 58.0 NO 20 P 1
8 --- 8.2 58.0 3.7 8.9 58.0 NO 21 P 1
53 --- 5.0 59.0 2.9 8.9 58.0 NO 21 P 1
36 --- 6.4 58.4 3.2 8.9 58.2 NO 21 P 1
23 8 7.3 57.9 3.5 8.7 58.3 YES P 1
25 --- 7.2 58.1 3.4 8.7 58.3 NO 25 P 1
49 --- 5.3 59.2 2.9 8.7 58.3 NO 26 P 1
12 --- 7.7 58.3 3.6 8.7 58.3 NO 26 P 1
22 --- 7.5 58.7 3.5 8.7 58.4 NO 21 P 1
60 9 4.7 58.4 2.8 8.4 58.5 YES P 1
42 --- 5.9 58.2 3.1 8.4 58.4 NO 30 P 1
24 --- 7.4 58.2 3.5 8.4 58.4 NO 31 P 1
18 --- 7.8 58.7 3.6 8.4 58.4 NO 31 P 1
47 --- 5.4 59.3 3.0 8.4 58.5 NO 31 P 1
57 --- 4.8 58.2 2.8 8.3 57.7 NO 26 P 1
29 10 7.1 57.8 3.4 8.3 57.8 YES P 1
16 11 7.8 58.0 3.6 8.2 58.0 YES P 1
11 --- 7.8 58.1 3.6 8.2 58.0 NO 36 P 1
33 12 7.0 58.3 3.4 8.2 58.0 YES P 1
27 13 7.1 58.2 3.4 8.0 57.8 YES P 1
65 14 4.5 59.1 2.8 7.9 58.5 YES P 1
30 --- 7.3 58.6 3.4 7.9 58.5 NO 41 P 1
10 --- 8.0 58.4 3.6 7.9 58.5 NO 41 P 1
70 --- 4.0 59.0 2.6 7.9 58.3 NO 43 P 1
37 15 6.5 58.3 3.3 7.7 58.5 YES P 1
26 --- 7.4 58.7 3.5 7.7 58.7 NO 45 P 1
34 --- 6.7 58.9 3.3 7.6 58.3 NO 44 P 1
40 --- 6.1 58.7 3.2 7.6 58.7 NO 45 P 1
38 16 6.2 58.8 3.2 7.6 58.4 YES P 1
32 --- 7.1 58.6 3.4 7.5 58.3 NO 49 P 1
72 --- 4.0 59.2 2.6 7.4 58.4 NO 49 P 1
39 17 6.0 59.2 3.1 7.4 58.8 YES P 1
31 --- 6.9 58.7 3.4 7.3 58.8 NO 52 P 1
63 --- 4.3 58.5 2.7 7.2 58.7 NO 52 P 1
41 18 6.1 58.3 3.2 6.9 58.5 YES P 1
68 --- 4.3 58.8 2.7 6.8 58.4 NO 55 P 1
46 19 5.6 59.4 3.0 6.6 59.0 YES P 1
50 20 5.2 58.8 2.9 6.4 59.0 YES P 1
44 --- 5.6 59.0 3.0 6.4 59.0 NO 58 P 1
52 21 5.1 59.3 2.9 6.2 59.2 YES P 1
43 22 5.6 58.7 3.0 6.0 58.7 YES P 1
54 23 5.1 60.1 2.9 5.8 59.8 YES P 1
55 --- 5.2 59.8 2.9 5.8 59.8 NO 62 P 1
62 --- 4.8 59.9 2.8 5.8 59.9 NO 62 P 1
66 24 4.6 59.4 2.8 5.3 59.3 YES P 1
56 25 5.2 60.1 2.9 5.3 60.0 YES P 1
61 --- 4.8 59.4 2.8 5.2 59.3 NO 65 P 1
73 --- 4.3 59.7 2.7 5.1 59.7 NO 66 P 1
64 26 4.4 59.7 2.7 5.1 60.1 YES P 1
67 27 4.6 59.8 2.8 5.0 59.5 YES P 1
51 --- 5.2 60.0 2.9 5.0 60.1 NO 69 P 1
59 28 4.7 57.9 2.8 4.9 57.9 YES P 1
69 29 4.1 58.8 2.7 4.3 58.8 YES P 1
76 30 4.0 59.6 2.6 4.3 59.3 YES P 1
75 31 3.9 59.9 2.6 4.1 59.9 YES P 1
74 32 4.0 59.4 2.6 3.9 59.4 YES P 1
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (76 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 5.47 1 0.912 +0.000/+0.000 (0.912/0.912)
2 0.912 (0.912/0.912)
3 0.912 (0.912/0.912)
4 0.912 (0.912/0.912)
5 0.912 (0.912/0.912)
6 0.912 (0.912/0.912)
7 0.912 (0.912/0.912)
8 0.912 (0.912/0.912)
9 0.912 (0.912/0.912)
10 0.912 (0.912/0.912)
11 0.912 (0.912/0.912)
12 0.912 (0.912/0.912)
13 0.912 (0.912/0.912)
14 0.912 (0.912/0.912)
15 0.912 (0.912/0.912)
16 0.912 (0.912/0.912)
17 0.912 (0.912/0.912)
18 0.912 (0.912/0.912)
19 0.912 (0.912/0.912)
20 0.912 (0.912/0.912)
21 0.912 (0.912/0.912)
22 0.912 (0.912/0.912)
23 0.912 (0.912/0.912)
24 0.912 (0.912/0.912)
25 0.912 (0.912/0.912)
26 0.912 (0.912/0.912)
27 0.912 (0.912/0.912)
28 0.912 (0.912/0.912)
29 0.912 (0.912/0.912)
30 0.912 (0.912/0.912)
---------------
FINAL SELECTION
---------------
Purge solutions according to highest LLG from Refinement
--------------------------------------------------------
Top LLG = 11.1713
Mean LLG = 0
Percent used for purge = 75%
Cutoff for acceptance = 0.0
All Z-scores over 8 retained
Number of solutions stored before purge = 32
Number of solutions stored (deleted) after purge = 32 (0)
------------
OUTPUT FILES
------------
A sharpening B-factor of 100% of the isotropic B-factor in the direction of
smallest falloff (i.e. highest resolution) has been added to the anisotropically
corrected structure factors (FWT,DELFWT)
Verbose results: F_ISO added to mtz file
Calculation of Map Coefficients
-------------------------------
1 top map coefficients calculated
Map coefficient calculated for top solution #1
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.mtz
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 13 mins 36.31 secs ( 816.31 secs)
Finished: Sun Aug 25 21:58:59 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Current and best solution not at same resolution
Current LLG: 11.2 (1.35)
Best LLG so far : 11.5 (0.90)
CPU Time: 0 days 0 hrs 13 mins 36.31 secs ( 816.31 secs)
Finished: Sun Aug 25 21:58:59 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT REFINEMENT AND PHASING 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
-------------------------------
DATA FOR REFINEMENT AND PHASING
-------------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 1.35 25.69 (8293)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (8293)
- half number of centrics (0/2)
= -8293
With correction for SigF,
Wilson log(likelihood) = -8264.19
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1:
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #1 with respect to the real structure is 0.91
The input RmsD of model #2 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #2 with respect to the real structure is 0.91
The input RmsD of model #3 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #3 with respect to the real structure is 0.91
The input RmsD of model #4 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #4 with respect to the real structure is 0.91
The input RmsD of model #5 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #5 with respect to the real structure is 0.91
The input RmsD of model #6 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #6 with respect to the real structure is 0.91
The input RmsD of model #7 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #7 with respect to the real structure is 0.91
The input RmsD of model #8 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #8 with respect to the real structure is 0.91
The input RmsD of model #9 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #9 with respect to the real structure is 0.91
The input RmsD of model #10 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #10 with respect to the real structure is 0.91
The input RmsD of model #11 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #11 with respect to the real structure is 0.91
The input RmsD of model #12 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #12 with respect to the real structure is 0.91
The input RmsD of model #13 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #13 with respect to the real structure is 0.91
The input RmsD of model #14 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #14 with respect to the real structure is 0.91
The input RmsD of model #15 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #15 with respect to the real structure is 0.91
The input RmsD of model #16 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #16 with respect to the real structure is 0.91
The input RmsD of model #17 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #17 with respect to the real structure is 0.91
The input RmsD of model #18 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #18 with respect to the real structure is 0.91
The input RmsD of model #19 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #19 with respect to the real structure is 0.91
The input RmsD of model #20 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #20 with respect to the real structure is 0.91
The input RmsD of model #21 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #21 with respect to the real structure is 0.91
The input RmsD of model #22 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #22 with respect to the real structure is 0.91
The input RmsD of model #23 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #23 with respect to the real structure is 0.91
The input RmsD of model #24 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #24 with respect to the real structure is 0.91
The input RmsD of model #25 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #25 with respect to the real structure is 0.91
The input RmsD of model #26 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #26 with respect to the real structure is 0.91
The input RmsD of model #27 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #27 with respect to the real structure is 0.91
The input RmsD of model #28 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #28 with respect to the real structure is 0.91
The input RmsD of model #29 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #29 with respect to the real structure is 0.91
The input RmsD of model #30 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #30 with respect to the real structure is 0.91
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.007650
Final VRMS delta = 0.000000
RMSD upper limit(s): 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92
RMSD lower limit(s): 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91
Averages calculated from contents of pdb file(s)
Average molecular weight = 490.71
The unit cell for interpolation will be in a box equal to BOXSCALE times the
maximum extent of all the model
The extent of the model is: 14.6487 9.90943 8.27137
The boxscale is: 4
Unit Cell: 58.59 39.64 33.09 90.00 90.00 90.00
Resolution of Electron Density
The resolution will be extended so that interpolation can occur at the limit
The resolution limit for saved Ewald maps is 1.26925
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [ 0.720 -0.416 0.555]
[ 0.588 0.791 -0.170]
[-0.368 0.449 0.814]
Rotation (Euler): ( 342.970 35.490 50.631)
Translation: ( 0.119 -0.780 -0.329)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 160 108 90
Spreading calculation onto 16 threads.
Electron Density Calculation
0% 100%
|===============| DONE
Spreading calculation onto 16 threads.
Weighting Structure Factors
0% 100%
|======| DONE
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (17 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 5.47 1 0.912 +0.000/+0.000 (0.912/0.912)
2 0.912 (0.912/0.912)
3 0.912 (0.912/0.912)
4 0.912 (0.912/0.912)
5 0.912 (0.912/0.912)
6 0.912 (0.912/0.912)
7 0.912 (0.912/0.912)
8 0.912 (0.912/0.912)
9 0.912 (0.912/0.912)
10 0.912 (0.912/0.912)
11 0.912 (0.912/0.912)
12 0.912 (0.912/0.912)
13 0.912 (0.912/0.912)
14 0.912 (0.912/0.912)
15 0.912 (0.912/0.912)
16 0.912 (0.912/0.912)
17 0.912 (0.912/0.912)
18 0.912 (0.912/0.912)
19 0.912 (0.912/0.912)
20 0.912 (0.912/0.912)
21 0.912 (0.912/0.912)
22 0.912 (0.912/0.912)
23 0.912 (0.912/0.912)
24 0.912 (0.912/0.912)
25 0.912 (0.912/0.912)
26 0.912 (0.912/0.912)
27 0.912 (0.912/0.912)
28 0.912 (0.912/0.912)
29 0.912 (0.912/0.912)
30 0.912 (0.912/0.912)
----------
REFINEMENT
----------
Protocol cycle #1 of 1
Refinement protocol for this macrocycle:
ROTATION : REFINE
TRANSLATION : REFINE
BFACTOR : REFINE
MODEL VRMS : FIX
MODEL SOLVENT : FIX
MAP CELL SCALE: FIX
LAST ONLY : FALSE
There are 17 solutions to refine
Spreading calculation onto 16 threads.
Refining solutions
0% 100%
|===| DONE
REFINING SET # 1 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.7 71.4 315.4 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.004 11.024 0.020
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3033 +0.0507 -0.0645 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.6 71.2 315.6 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 2 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 110.3 138.3 FRAC 0.00 0.00 -0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.120 11.166 0.046
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.6975 +0.0007 -0.0145 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.3 110.8 138.7 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 1 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.7 71.4 315.4 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 11.004
#1 11.006 0.002 0.002
#2 11.010 0.006 0.004
#3 11.024 0.020 0.014
#4 11.024 0.020 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.004 11.024 0.020
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3033 +0.0507 -0.0645 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.6 71.2 315.6 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 2 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.1 110.3 138.3 FRAC 0.00 0.00 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 11.120
#1 11.120 0.000 0.000
#2 11.140 0.020 0.020
#3 11.162 0.042 0.022
#4 11.164 0.044 0.002
#5 11.166 0.046 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
11.120 11.166 0.046
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.6975 +0.0007 -0.0145 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.3 110.8 138.7 FRAC 0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 3 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.0 115.2 138.4 FRAC 0.01 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.964 9.965 0.000
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0009 -0.0002 +0.0008 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.0 115.2 138.4 FRAC 0.01 0.00 0.00 BFAC 0.00
REFINING SET # 4 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.7 69.4 135.6 FRAC -0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.499 9.547 0.048
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.2066 +0.1439 -0.7728 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 3 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.0 115.2 138.4 FRAC 0.01 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 9.964
#1 9.965 0.000 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.964 9.965 0.000
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0009 -0.0002 +0.0008 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 275.0 115.2 138.4 FRAC 0.01 0.00 0.00 BFAC 0.00
REFINING SET # 4 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.7 69.4 135.6 FRAC -0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 9.499
#1 9.524 0.025 0.025
#2 9.532 0.033 0.008
#3 9.536 0.037 0.004
#4 9.540 0.042 0.005
#5 9.541 0.043 0.001
#6 9.542 0.044 0.001
#7 9.543 0.044 0.000
#8 9.544 0.045 0.001
#9 9.545 0.047 0.001
#10 9.547 0.048 0.001
#11 9.547 0.048 0.000
#12 9.547 0.048 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.499 9.547 0.048
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.2066 +0.1439 -0.7728 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 5 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.4 111.8 148.0 FRAC 0.01 0.01 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.969 9.944 0.975
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.8408 -4.0175 -6.3896 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.6 114.3 139.8 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 6 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.9 79.5 134.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.470 9.470 0.000
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0011 -0.0028 -0.0081 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.9 79.5 134.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 5 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 276.4 111.8 148.0 FRAC 0.01 0.01 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.969
#1 9.051 0.082 0.082
#2 9.051 0.082 0.000
#3 9.250 0.281 0.198
#4 9.898 0.929 0.648
#5 9.910 0.941 0.012
#6 9.918 0.949 0.008
#7 9.943 0.974 0.026
#8 9.944 0.975 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.969 9.944 0.975
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.8408 -4.0175 -6.3896 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 271.6 114.3 139.8 FRAC 0.00 0.01 0.00 BFAC 0.00
REFINING SET # 6 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.9 79.5 134.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 9.470
#1 9.470 0.000 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
9.470 9.470 0.000
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0011 -0.0028 -0.0081 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.9 79.5 134.5 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 7 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.7 171.3 249.9 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 2 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.687 8.694 0.007
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.1487 -0.0937 +0.1815 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 197.0 171.4 250.5 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 8 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.2 10.1 110.8 FRAC -0.00 -0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.932 8.963 0.032
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.1099 +0.6109 +0.0722 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 304.4 10.4 107.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 7 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.7 171.3 249.9 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.687
#1 8.693 0.006 0.006
#2 8.694 0.007 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 2 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.687 8.694 0.007
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.1487 -0.0937 +0.1815 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 197.0 171.4 250.5 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 8 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.2 10.1 110.8 FRAC -0.00 -0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.932
#1 8.942 0.010 0.010
#2 8.959 0.028 0.017
#3 8.962 0.030 0.003
#4 8.962 0.031 0.000
#5 8.963 0.032 0.001
#6 8.963 0.032 0.000
#7 8.963 0.032 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.932 8.963 0.032
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.1099 +0.6109 +0.0722 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 304.4 10.4 107.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 9 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 318.3 13.3 103.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.541 8.542 0.002
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0076 -0.0327 -0.1298 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 317.9 13.3 103.4 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 10 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 178.0 3.8 60.0 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.402 8.443 0.041
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3443 +0.3366 -1.1561 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 167.8 4.4 69.4 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 9 OF 17
----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 318.3 13.3 103.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.541
#1 8.542 0.002 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.541 8.542 0.002
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.0076 -0.0327 -0.1298 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 317.9 13.3 103.4 FRAC 0.00 -0.00 0.00 BFAC 0.00
REFINING SET # 10 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 178.0 3.8 60.0 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.402
#1 8.413 0.011 0.011
#2 8.436 0.033 0.022
#3 8.439 0.037 0.003
#4 8.443 0.040 0.004
#5 8.443 0.041 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.402 8.443 0.041
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.3443 +0.3366 -1.1561 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 167.8 4.4 69.4 FRAC -0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 11 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.2 66.9 320.2 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.286 8.294 0.009
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0376 -0.2489 +0.2744 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.4 66.9 320.3 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 12 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 69.8 170.0 291.5 FRAC 0.00 -0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.759 7.914 0.155
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.8834 +0.2611 -0.1061 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 65.3 172.2 285.3 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 11 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.2 66.9 320.2 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.286
#1 8.287 0.001 0.001
#2 8.294 0.008 0.007
#3 8.294 0.008 0.000
#4 8.294 0.009 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.286 8.294 0.009
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0376 -0.2489 +0.2744 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.4 66.9 320.3 FRAC 0.00 0.00 0.00 BFAC 0.00
REFINING SET # 12 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 69.8 170.0 291.5 FRAC 0.00 -0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.759
#1 7.777 0.018 0.018
#2 7.845 0.086 0.068
#3 7.888 0.129 0.043
#4 7.892 0.133 0.004
#5 7.899 0.140 0.007
#6 7.900 0.141 0.001
#7 7.908 0.149 0.008
#8 7.909 0.150 0.001
#9 7.912 0.152 0.003
#10 7.913 0.154 0.001
#11 7.913 0.154 0.000
#12 7.913 0.154 0.000
#13 7.914 0.154 0.000
#14 7.914 0.155 0.000
#15 7.914 0.155 0.000
#16 7.914 0.155 0.000
#17 7.914 0.155 0.000
#18 7.914 0.155 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.759 7.914 0.155
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -2.8834 +0.2611 -0.1061 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 65.3 172.2 285.3 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 13 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.5 168.5 274.0 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.135 8.154 0.019
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.5047 +0.0143 -0.4319 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.4 168.7 273.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 14 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.7 70.9 325.2 FRAC -0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.364 7.370 0.006
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2165 -0.1571 -0.0721 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.8 70.6 325.3 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 13 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.5 168.5 274.0 FRAC 0.00 -0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 8.135
#1 8.136 0.001 0.001
#2 8.147 0.012 0.011
#3 8.147 0.012 0.000
#4 8.152 0.017 0.005
#5 8.152 0.017 0.000
#6 8.154 0.018 0.002
#7 8.154 0.019 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
8.135 8.154 0.019
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.5047 +0.0143 -0.4319 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.4 168.7 273.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
REFINING SET # 14 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.7 70.9 325.2 FRAC -0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.364
#1 7.370 0.006 0.006
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 1 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.364 7.370 0.006
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.2165 -0.1571 -0.0721 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 84.8 70.6 325.3 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 15 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.7 31.7 138.2 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.704 7.713 0.009
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0148 -0.1634 -0.0367 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.4 31.7 138.5 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 16 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.8 166.4 280.8 FRAC -0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.727 8.149 0.422
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.7933 +0.0514 -4.4554 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.2 168.8 272.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 15 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.7 31.7 138.2 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.704
#1 7.705 0.001 0.001
#2 7.706 0.002 0.000
#3 7.711 0.007 0.005
#4 7.713 0.009 0.002
#5 7.713 0.009 0.000
#6 7.713 0.009 0.001
#7 7.713 0.009 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.704 7.713 0.009
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0148 -0.1634 -0.0367 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 89.4 31.7 138.5 FRAC -0.00 -0.01 -0.00 BFAC 0.00
REFINING SET # 16 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 43.8 166.4 280.8 FRAC -0.00 0.00 0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.727
#1 7.729 0.003 0.003
#2 7.746 0.019 0.016
#3 7.754 0.027 0.008
#4 8.063 0.336 0.309
#5 8.102 0.376 0.040
#6 8.111 0.384 0.008
#7 8.115 0.389 0.005
#8 8.119 0.392 0.003
#9 8.131 0.404 0.012
#10 8.131 0.405 0.000
#11 8.136 0.409 0.004
#12 8.137 0.410 0.001
#13 8.139 0.413 0.003
#14 8.149 0.422 0.010
#15 8.149 0.422 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.727 8.149 0.422
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -5.7933 +0.0514 -4.4554 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 42.2 168.8 272.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
REFINING SET # 17 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 77.1 176.0 302.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.683 7.704 0.021
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.4169 +0.2831 +0.2994 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 72.0 176.4 297.3 FRAC -0.00 0.00 0.00 BFAC 0.00
REFINING SET # 17 OF 17
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 77.1 176.0 302.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 7.683
#1 7.697 0.014 0.014
#2 7.702 0.019 0.005
#3 7.704 0.020 0.002
#4 7.704 0.021 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
7.683 7.704 0.021
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR -0.4169 +0.2831 +0.2994 +0.0000 +0.0000 +0.0000 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 72.0 176.4 297.3 FRAC -0.00 0.00 0.00 BFAC 0.00
Calculation of TFZ Equivalents
------------------------------
One molecule in asymmetric unit in space group P1
Refined TFZ equivalent not applicable
$TABLE : Refinement After Placing Component #1 (autoMR 1.35A) :
$GRAPHS
:Solution Number vs LL-gain:AUTO:1,2,3: :Solution Number vs R-value:AUTO:1,4,5:
$$
Number final-LLG initial-LLG final-R initial-R
$$ loggraph $$
1 11.17 11.06 57.28 57.26
2 11.02 11.08 57.07 57.04
3 9.96 10.01 57.90 57.91
4 9.94 9.05 57.67 57.79
5 9.55 9.33 57.72 57.71
6 9.47 9.51 57.84 57.82
7 8.96 8.93 58.08 57.96
8 8.69 8.66 58.27 58.31
9 8.54 8.57 58.59 58.58
10 8.44 8.24 58.46 58.58
11 8.29 8.14 57.76 57.74
12 8.15 8.16 58.01 58.09
13 8.15 7.67 58.00 58.26
14 7.91 7.58 58.27 58.31
15 7.71 7.46 58.57 58.62
16 7.70 7.72 58.44 58.40
17 7.37 7.20 58.55 58.57
$$
---------------
FIND DUPLICATES
---------------
Check for nearly equivalent solutions
Spreading calculation onto 16 threads.
Calculating Duplicates for 17 solutions
0% 100%
|===| DONE
No Template Solution for comparison
3 duplicate solutions pruned
Refinement Table (Unsorted)
---------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
1 2 11.1 57.0 4.3 11.0 57.1 YES P 1
2 1 11.1 57.3 3.7 11.2 57.3 YES P 1
3 3 10.0 57.9 3.7 10.0 57.9 YES P 1
4 4 9.3 57.7 3.5 9.5 57.7 YES P 1
5 --- 9.0 57.8 3.4 9.9 57.7 NO 3 P 1
6 5 9.5 57.8 3.8 9.5 57.8 YES P 1
7 7 8.7 58.3 3.3 8.7 58.3 YES P 1
8 6 8.9 58.0 3.5 9.0 58.1 YES P 1
9 8 8.6 58.6 3.6 8.5 58.6 YES P 1
10 9 8.2 58.6 3.3 8.4 58.5 YES P 1
11 10 8.1 57.7 3.3 8.3 57.8 YES P 1
12 12 7.6 58.3 3.3 7.9 58.3 YES P 1
13 11 8.2 58.1 3.5 8.2 58.0 YES P 1
14 14 7.2 58.6 3.3 7.4 58.6 YES P 1
15 13 7.5 58.6 3.3 7.7 58.6 YES P 1
16 --- 7.7 58.3 3.3 8.1 58.0 NO 12 P 1
17 --- 7.7 58.4 3.3 7.7 58.4 NO 14 P 1
Refinement Table (Sorted)
-------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
2 1 11.1 57.3 3.7 11.2 57.3 YES P 1
1 2 11.1 57.0 4.3 11.0 57.1 YES P 1
3 3 10.0 57.9 3.7 10.0 57.9 YES P 1
5 --- 9.0 57.8 3.4 9.9 57.7 NO 3 P 1
4 4 9.3 57.7 3.5 9.5 57.7 YES P 1
6 5 9.5 57.8 3.8 9.5 57.8 YES P 1
8 6 8.9 58.0 3.5 9.0 58.1 YES P 1
7 7 8.7 58.3 3.3 8.7 58.3 YES P 1
9 8 8.6 58.6 3.6 8.5 58.6 YES P 1
10 9 8.2 58.6 3.3 8.4 58.5 YES P 1
11 10 8.1 57.7 3.3 8.3 57.8 YES P 1
13 11 8.2 58.1 3.5 8.2 58.0 YES P 1
16 --- 7.7 58.3 3.3 8.1 58.0 NO 12 P 1
12 12 7.6 58.3 3.3 7.9 58.3 YES P 1
15 13 7.5 58.6 3.3 7.7 58.6 YES P 1
17 --- 7.7 58.4 3.3 7.7 58.4 NO 14 P 1
14 14 7.2 58.6 3.3 7.4 58.6 YES P 1
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (17 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 5.47 1 0.912 +0.000/+0.000 (0.912/0.912)
2 0.912 (0.912/0.912)
3 0.912 (0.912/0.912)
4 0.912 (0.912/0.912)
5 0.912 (0.912/0.912)
6 0.912 (0.912/0.912)
7 0.912 (0.912/0.912)
8 0.912 (0.912/0.912)
9 0.912 (0.912/0.912)
10 0.912 (0.912/0.912)
11 0.912 (0.912/0.912)
12 0.912 (0.912/0.912)
13 0.912 (0.912/0.912)
14 0.912 (0.912/0.912)
15 0.912 (0.912/0.912)
16 0.912 (0.912/0.912)
17 0.912 (0.912/0.912)
18 0.912 (0.912/0.912)
19 0.912 (0.912/0.912)
20 0.912 (0.912/0.912)
21 0.912 (0.912/0.912)
22 0.912 (0.912/0.912)
23 0.912 (0.912/0.912)
24 0.912 (0.912/0.912)
25 0.912 (0.912/0.912)
26 0.912 (0.912/0.912)
27 0.912 (0.912/0.912)
28 0.912 (0.912/0.912)
29 0.912 (0.912/0.912)
30 0.912 (0.912/0.912)
------------
OUTPUT FILES
------------
A sharpening B-factor of 100% of the isotropic B-factor in the direction of
smallest falloff (i.e. highest resolution) has been added to the anisotropically
corrected structure factors (FWT,DELFWT)
Verbose results: F_ISO added to mtz file
Calculation of Map Coefficients
-------------------------------
1 top map coefficients calculated
Map coefficient calculated for top solution #1
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.3 110.8 138.7 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.mtz
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 14 mins 18.62 secs ( 858.62 secs)
Finished: Sun Aug 25 21:59:03 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Current is New Best Solution
Old Best LLG : 11.2 (1.35)
New Best LLG : 11.2 (1.35)
Best Search Component so far: autoMR
CPU Time: 0 days 0 hrs 14 mins 18.65 secs ( 858.65 secs)
Finished: Sun Aug 25 21:59:03 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
End of permutations
CPU Time: 0 days 0 hrs 14 mins 18.65 secs ( 858.65 secs)
Finished: Sun Aug 25 21:59:03 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
First solutions found - increase cutoff for peak selection
Selection by percent
Rotation function peak cutoff = 75.00%
Rotation function purge percent = 75.00%
Resolution cutoff = 0.90
CPU Time: 0 days 0 hrs 14 mins 18.65 secs ( 858.65 secs)
Finished: Sun Aug 25 21:59:03 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Search Order (next search *):
#1: Ensemble autoMR
#2: Ensemble autoMR *
#3: Ensemble autoMR
CPU Time: 0 days 0 hrs 14 mins 18.65 secs ( 858.65 secs)
Finished: Sun Aug 25 21:59:03 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT ROTATION FUNCTION 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
--------------------------
DATA FOR ROTATION FUNCTION
--------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 0.90 25.69 (23679)
Space Group Name (Number): P 1 (1)
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (23679)
- half number of centrics (0/2)
= -23679
With correction for SigF,
Wilson log(likelihood) = -23643.7
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1:
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #1 with respect to the real structure is 0.91
The input RmsD of model #2 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #2 with respect to the real structure is 0.91
The input RmsD of model #3 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #3 with respect to the real structure is 0.91
The input RmsD of model #4 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #4 with respect to the real structure is 0.91
The input RmsD of model #5 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #5 with respect to the real structure is 0.91
The input RmsD of model #6 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #6 with respect to the real structure is 0.91
The input RmsD of model #7 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #7 with respect to the real structure is 0.91
The input RmsD of model #8 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #8 with respect to the real structure is 0.91
The input RmsD of model #9 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #9 with respect to the real structure is 0.91
The input RmsD of model #10 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #10 with respect to the real structure is 0.91
The input RmsD of model #11 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #11 with respect to the real structure is 0.91
The input RmsD of model #12 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #12 with respect to the real structure is 0.91
The input RmsD of model #13 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #13 with respect to the real structure is 0.91
The input RmsD of model #14 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #14 with respect to the real structure is 0.91
The input RmsD of model #15 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #15 with respect to the real structure is 0.91
The input RmsD of model #16 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #16 with respect to the real structure is 0.91
The input RmsD of model #17 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #17 with respect to the real structure is 0.91
The input RmsD of model #18 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #18 with respect to the real structure is 0.91
The input RmsD of model #19 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #19 with respect to the real structure is 0.91
The input RmsD of model #20 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #20 with respect to the real structure is 0.91
The input RmsD of model #21 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #21 with respect to the real structure is 0.91
The input RmsD of model #22 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #22 with respect to the real structure is 0.91
The input RmsD of model #23 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #23 with respect to the real structure is 0.91
The input RmsD of model #24 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #24 with respect to the real structure is 0.91
The input RmsD of model #25 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #25 with respect to the real structure is 0.91
The input RmsD of model #26 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #26 with respect to the real structure is 0.91
The input RmsD of model #27 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #27 with respect to the real structure is 0.91
The input RmsD of model #28 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #28 with respect to the real structure is 0.91
The input RmsD of model #29 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #29 with respect to the real structure is 0.91
The input RmsD of model #30 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #30 with respect to the real structure is 0.91
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.007650
Final VRMS delta = 0.000000
RMSD upper limit(s): 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92
RMSD lower limit(s): 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91
Averages calculated from contents of pdb file(s)
Average molecular weight = 490.71
The unit cell for interpolation will be in a box equal to BOXSCALE times the
maximum extent of all the model
The extent of the model is: 14.6487 9.90943 8.27137
The boxscale is: 4
Unit Cell: 58.59 39.64 33.09 90.00 90.00 90.00
Resolution of Electron Density
The resolution will be extended so that interpolation can occur at the limit
The resolution limit for saved Ewald maps is 0.867168
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [ 0.720 -0.416 0.555]
[ 0.588 0.791 -0.170]
[-0.368 0.449 0.814]
Rotation (Euler): ( 342.970 35.490 50.631)
Translation: ( 0.119 -0.780 -0.329)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 240 160 128
Spreading calculation onto 16 threads.
Electron Density Calculation
0% 100%
|===============| DONE
Spreading calculation onto 16 threads.
Weighting Structure Factors
0% 100%
|=================| DONE
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (32 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 5.47 1 0.912 +0.000/+0.000 (0.912/0.912)
2 0.912 (0.912/0.912)
3 0.912 (0.912/0.912)
4 0.912 (0.912/0.912)
5 0.912 (0.912/0.912)
6 0.912 (0.912/0.912)
7 0.912 (0.912/0.912)
8 0.912 (0.912/0.912)
9 0.912 (0.912/0.912)
10 0.912 (0.912/0.912)
11 0.912 (0.912/0.912)
12 0.912 (0.912/0.912)
13 0.912 (0.912/0.912)
14 0.912 (0.912/0.912)
15 0.912 (0.912/0.912)
16 0.912 (0.912/0.912)
17 0.912 (0.912/0.912)
18 0.912 (0.912/0.912)
19 0.912 (0.912/0.912)
20 0.912 (0.912/0.912)
21 0.912 (0.912/0.912)
22 0.912 (0.912/0.912)
23 0.912 (0.912/0.912)
24 0.912 (0.912/0.912)
25 0.912 (0.912/0.912)
26 0.912 (0.912/0.912)
27 0.912 (0.912/0.912)
28 0.912 (0.912/0.912)
29 0.912 (0.912/0.912)
30 0.912 (0.912/0.912)
Ensemble Generation: autoMR
---------------------------
Ensemble configured for spherical harmonic decomposition
PDB file # 1:
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #1 with respect to the real structure is 0.91
The input RmsD of model #2 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #2 with respect to the real structure is 0.91
The input RmsD of model #3 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #3 with respect to the real structure is 0.91
The input RmsD of model #4 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #4 with respect to the real structure is 0.91
The input RmsD of model #5 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #5 with respect to the real structure is 0.91
The input RmsD of model #6 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #6 with respect to the real structure is 0.91
The input RmsD of model #7 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #7 with respect to the real structure is 0.91
The input RmsD of model #8 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #8 with respect to the real structure is 0.91
The input RmsD of model #9 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #9 with respect to the real structure is 0.91
The input RmsD of model #10 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #10 with respect to the real structure is 0.91
The input RmsD of model #11 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #11 with respect to the real structure is 0.91
The input RmsD of model #12 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #12 with respect to the real structure is 0.91
The input RmsD of model #13 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #13 with respect to the real structure is 0.91
The input RmsD of model #14 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #14 with respect to the real structure is 0.91
The input RmsD of model #15 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #15 with respect to the real structure is 0.91
The input RmsD of model #16 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #16 with respect to the real structure is 0.91
The input RmsD of model #17 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #17 with respect to the real structure is 0.91
The input RmsD of model #18 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #18 with respect to the real structure is 0.91
The input RmsD of model #19 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #19 with respect to the real structure is 0.91
The input RmsD of model #20 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #20 with respect to the real structure is 0.91
The input RmsD of model #21 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #21 with respect to the real structure is 0.91
The input RmsD of model #22 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #22 with respect to the real structure is 0.91
The input RmsD of model #23 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #23 with respect to the real structure is 0.91
The input RmsD of model #24 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #24 with respect to the real structure is 0.91
The input RmsD of model #25 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #25 with respect to the real structure is 0.91
The input RmsD of model #26 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #26 with respect to the real structure is 0.91
The input RmsD of model #27 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #27 with respect to the real structure is 0.91
The input RmsD of model #28 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #28 with respect to the real structure is 0.91
The input RmsD of model #29 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #29 with respect to the real structure is 0.91
The input RmsD of model #30 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #30 with respect to the real structure is 0.91
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.007650
Final VRMS delta = 0.000000
RMSD upper limit(s): 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92
RMSD lower limit(s): 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91
Averages calculated from contents of pdb file(s)
Average molecular weight = 490.71
Integration Sphere
The integration sphere is: 10.9432
The unit cell will be a box equal to the extent of the model + integration
sphere + resolution
The resolution limit is: 0.904138
Unit Cell: 26.50 21.76 20.12 90.00 90.00 90.00
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [ 0.720 -0.416 0.555]
[ 0.588 0.791 -0.170]
[-0.368 0.449 0.814]
Rotation (Euler): ( 342.970 35.490 50.631)
Translation: ( 0.119 -0.780 -0.329)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 100 80 80
Spreading calculation onto 16 threads.
Electron Density Calculation
0% 100%
|===============| DONE
Spreading calculation onto 16 threads.
Weighting Structure Factors
0% 100%
|===| DONE
--------------------------
ROTATION FUNCTION #1 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0105927
Sigma of Scores: 6.69289
Highest Score: 28.8558
Highest Z-score: 4.30983
Lowest Score: -27.7425
Lowest Z-score: -4.14665
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.8558 scaled to 100.
Mean 0.0105927 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 354 sites over 67.5% of top
354 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 89.0 67.2 321.7 100.0 4.31
2 90.5 68.0 322.9 98.3 4.24
3 87.5 66.3 320.5 94.4 4.07
#SITES = 354: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.275913
3 94.370336
$$
Top 354 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #1 of 32
0% 100%
|========================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #1 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.50902 (3.89)
Highest Score (Z-score): 20.7656 (4.18)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 48 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 37 100.4 66.8 131.8 +20.77 4.18 0.0 16 84.0/ 88.2
2 144 274.2 74.3 315.1 +20.41 4.09 140.9 4 74.5/ 74.5
3 1 89.0 67.2 321.7 +20.41 4.09 174.6 12 100.0/100.0
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.765621 16
2 20.407932 4
3 20.406188 12
4 20.153597 8
5 19.950488 1
6 19.770568 11
7 19.491015 33
8 19.435591 2
9 19.425082 8
10 19.325188 4
11 19.265353 3
12 19.260271 1
13 19.259468 1
14 19.050561 2
15 18.798321 3
16 18.777783 10
17 18.753050 3
18 18.578776 4
19 18.515080 6
20 18.492718 2
21 18.363956 3
22 18.353116 1
23 18.351464 4
24 18.263995 6
25 18.157539 3
26 18.137814 4
27 18.123092 5
28 18.089462 2
29 18.066718 1
30 18.063931 2
31 17.948506 1
32 17.937887 2
33 17.843125 1
34 17.763446 1
35 17.709734 2
36 17.697855 4
37 17.557730 1
38 17.285738 3
39 17.246954 1
40 17.237653 6
41 17.225260 3
42 17.198576 2
43 17.126828 1
44 17.060121 1
45 17.002728 1
46 16.977523 2
47 16.959264 1
48 16.782727 1
$$
--------------------------
ROTATION FUNCTION #2 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00932782
Sigma of Scores: 7.02708
Highest Score: 32.6055
Highest Z-score: 4.63865
Lowest Score: -26.7911
Lowest Z-score: -3.81389
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.6055 scaled to 100.
Mean 0.00932782 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 187 sites over 67.5% of top
187 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.64
2 275.2 115.1 138.1 94.9 4.40
3 270.9 117.5 134.7 93.2 4.32
#SITES = 187: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.872240
3 93.159130
$$
Top 187 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #2 of 32
0% 100%
|=============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #2 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.68072 (3.97)
Highest Score (Z-score): 22.4329 (4.47)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 27 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 275.2 115.1 138.1 +22.43 4.47 0.0 33 94.9/100.0
2 17 273.0 114.5 130.3 +21.16 4.15 7.2 7 86.1/ 87.5
3 86 100.4 66.8 131.8 +21.03 4.12 175.2 12 73.9/ 81.7
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.432901 33
2 21.163756 7
3 21.029354 12
4 20.749962 11
5 20.460989 3
6 20.330139 1
7 20.098660 4
8 19.994946 2
9 19.665488 4
10 19.639080 4
11 19.516043 4
12 19.395641 4
13 19.306913 3
14 19.174213 6
15 19.145916 1
16 19.047639 5
17 18.979667 3
18 18.808644 1
19 18.745127 3
20 18.542163 1
21 18.483950 1
22 18.480842 2
23 18.460830 1
24 18.320754 1
25 18.311049 1
26 18.153655 1
27 18.078368 1
$$
--------------------------
ROTATION FUNCTION #3 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.011627
Sigma of Scores: 6.97157
Highest Score: 34.276
Highest Z-score: 4.91486
Lowest Score: -27.2262
Lowest Z-score: -3.90699
Normalizing the Fast Rotation Function Scores
Maximum peak of 34.276 scaled to 100.
Mean 0.011627 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 159 sites over 67.5% of top
159 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.91
2 274.2 74.3 315.1 92.6 4.55
3 267.4 74.6 315.5 91.3 4.49
#SITES = 159: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 92.597522
3 91.290285
$$
Top 159 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #3 of 32
0% 100%
|===========| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #3 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.9271 (3.91)
Highest Score (Z-score): 21.4186 (4.73)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 15 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 274.2 74.3 315.1 +21.42 4.73 0.0 4 92.6/ 92.6
2 3 267.4 74.6 315.5 +21.18 4.67 6.7 17 91.3/ 91.3
3 1 269.9 71.6 319.6 +21.10 4.65 5.9 4 100.0/100.0
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.418565 4
2 21.175670 17
3 21.101349 4
4 19.317244 4
5 19.048582 8
6 18.968894 3
7 18.638405 4
8 18.503174 1
9 18.401065 2
10 18.305112 5
11 17.934421 2
12 17.750715 6
13 17.224950 3
14 17.019398 1
15 16.843596 2
$$
--------------------------
ROTATION FUNCTION #4 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00571896
Sigma of Scores: 7.12124
Highest Score: 30.7151
Highest Z-score: 4.31236
Lowest Score: -26.1614
Lowest Z-score: -3.67452
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.7151 scaled to 100.
Mean 0.00571896 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 465 sites over 67.5% of top
465 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.31
2 274.2 74.3 315.1 99.2 4.28
3 90.5 68.0 322.9 98.4 4.25
#SITES = 465: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.189484
3 98.444395
$$
Top 465 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #4 of 32
0% 100%
|===============================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #4 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.3852 (3.95)
Highest Score (Z-score): 19.9808 (4.45)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 39 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 274.2 74.3 315.1 +19.98 4.45 0.0 21 99.2/ 99.2
2 57 91.9 110.2 136.6 +19.43 4.31 175.5 13 86.8/ 86.8
3 1 269.9 71.6 319.6 +18.96 4.19 5.9 2 100.0/100.0
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 19.980826 21
2 19.425060 13
3 18.957779 2
4 18.785330 5
5 18.544752 10
6 18.433754 22
7 18.432785 27
8 18.060479 8
9 18.017945 1
10 17.939267 3
11 17.859524 4
12 17.691987 4
13 17.436753 2
14 17.295043 2
15 17.281270 10
16 17.212160 2
17 17.202952 1
18 17.167664 4
19 17.153257 5
20 17.146033 2
21 17.019446 1
22 16.994080 9
23 16.948762 3
24 16.902071 7
25 16.652404 3
26 16.634046 2
27 16.604575 2
28 16.587594 3
29 16.368775 1
30 16.362867 5
31 16.296516 1
32 16.214024 5
33 16.040266 2
34 15.966326 1
35 15.943367 3
36 15.867354 1
37 15.840776 1
38 15.756056 1
39 15.698568 1
$$
--------------------------
ROTATION FUNCTION #5 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00493196
Sigma of Scores: 7.48921
Highest Score: 35.4774
Highest Z-score: 4.73648
Lowest Score: -28.3424
Lowest Z-score: -3.78509
Normalizing the Fast Rotation Function Scores
Maximum peak of 35.4774 scaled to 100.
Mean 0.00493196 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 239 sites over 67.5% of top
239 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.74
2 274.2 74.3 315.1 94.6 4.48
3 91.9 110.2 136.6 93.5 4.43
#SITES = 239: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.596892
3 93.488806
$$
Top 239 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #5 of 32
0% 100%
|================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #5 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.37034 (3.98)
Highest Score (Z-score): 21.2724 (4.75)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 16 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 3 91.9 110.2 136.6 +21.27 4.75 0.0 15 93.5/ 93.5
2 2 274.2 74.3 315.1 +21.01 4.69 175.5 19 94.6/ 94.6
3 1 269.9 71.6 319.6 +20.75 4.62 178.2 2 100.0/100.0
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.272363 15
2 21.013154 19
3 20.752598 2
4 20.454879 4
5 19.585415 5
6 19.007199 5
7 18.692382 2
8 18.204881 2
9 18.072980 5
10 18.057770 9
11 17.839320 12
12 17.813873 2
13 17.353173 2
14 17.093094 1
15 17.002152 2
16 16.983796 2
$$
--------------------------
ROTATION FUNCTION #6 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00521597
Sigma of Scores: 7.18543
Highest Score: 32.475
Highest Z-score: 4.51883
Lowest Score: -26.4377
Lowest Z-score: -3.68007
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.475 scaled to 100.
Mean 0.00521597 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 386 sites over 67.5% of top
386 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.52
2 267.4 111.0 135.5 94.4 4.26
3 271.4 108.8 138.7 93.7 4.23
#SITES = 386: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.354433
3 93.653644
$$
Top 386 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #6 of 32
0% 100%
|==========================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #6 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.57335 (3.99)
Highest Score (Z-score): 20.0041 (4.37)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 41 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 26 274.2 74.3 315.1 +20.00 4.37 0.0 16 88.2/ 88.2
2 72 91.9 110.2 136.6 +19.79 4.32 175.5 10 81.0/ 81.0
3 1 272.3 113.4 140.5 +19.36 4.21 174.7 29 100.0/100.0
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.004150 16
2 19.791176 10
3 19.363858 29
4 19.028118 2
5 18.776824 5
6 18.582423 4
7 18.487547 21
8 18.388458 3
9 18.376722 9
10 18.279845 16
11 18.074032 6
12 18.005551 7
13 17.563587 3
14 17.512831 3
15 17.494765 1
16 17.394964 6
17 17.368869 2
18 17.316170 8
19 17.241864 4
20 17.183176 2
21 17.169401 9
22 17.043598 2
23 16.981498 4
24 16.946698 2
25 16.927619 3
26 16.840827 7
27 16.649829 3
28 16.645220 2
29 16.622532 3
30 16.548642 2
31 16.501946 1
32 16.387090 2
33 16.289415 1
34 16.285397 1
35 16.203175 2
36 16.127500 1
37 16.016908 3
38 15.853439 3
39 15.839269 1
40 15.782789 2
41 15.776264 2
$$
--------------------------
ROTATION FUNCTION #7 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00821746
Sigma of Scores: 7.14184
Highest Score: 30.4486
Highest Z-score: 4.26226
Lowest Score: -29.6913
Lowest Z-score: -4.15852
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.4486 scaled to 100.
Mean 0.00821746 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 349 sites over 67.5% of top
349 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.26
2 271.4 108.8 138.7 93.5 3.99
3 273.2 109.3 146.2 92.0 3.92
#SITES = 349: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 93.533817
3 92.010599
$$
Top 349 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #7 of 32
0% 100%
|=======================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #7 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 1.70994 (4.06)
Highest Score (Z-score): 18.4228 (4.12)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 47 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 53 272.3 79.7 138.5 +18.42 4.12 0.0 7 81.4/ 81.4
2 87 272.5 83.6 133.1 +18.29 4.08 6.7 7 78.3/ 78.9
3 163 275.2 74.5 129.5 +18.25 4.07 10.3 5 73.7/ 75.2
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.422845 7
2 18.286575 7
3 18.250390 5
4 18.140278 39
5 17.768533 7
6 17.549411 4
7 17.242813 6
8 17.204259 7
9 17.116379 3
10 17.023156 9
11 16.860842 2
12 16.745248 6
13 16.720521 12
14 16.716346 3
15 16.677580 3
16 16.653359 1
17 16.648523 5
18 16.619807 6
19 16.555593 3
20 16.429033 8
21 16.373967 7
22 16.345913 5
23 16.071587 1
24 16.015201 2
25 15.990510 1
26 15.973572 4
27 15.862928 3
28 15.756274 2
29 15.727415 2
30 15.664095 1
31 15.558831 1
32 15.505258 2
33 15.484692 5
34 15.348835 2
35 15.305525 2
36 15.136474 3
37 15.113062 1
38 15.014553 2
39 14.909630 1
40 14.841232 1
41 14.829116 1
42 14.799227 1
43 14.756823 2
44 14.602569 1
45 14.436280 2
46 14.398361 2
47 14.283817 1
$$
--------------------------
ROTATION FUNCTION #8 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0117069
Sigma of Scores: 6.95569
Highest Score: 30.8431
Highest Z-score: 4.43255
Lowest Score: -27.0624
Lowest Z-score: -3.89236
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.8431 scaled to 100.
Mean 0.0117069 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 278 sites over 67.5% of top
278 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.43
2 351.5 30.0 287.9 94.4 4.18
3 4.7 31.7 275.8 93.0 4.12
#SITES = 278: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.385849
3 93.013357
$$
Top 278 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #8 of 32
0% 100%
|===================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #8 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.05115 (4.05)
Highest Score (Z-score): 18.9719 (4.18)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 32 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 9 267.4 74.6 315.5 +18.97 4.18 0.0 17 90.0/ 90.0
2 5 274.2 74.3 315.1 +18.78 4.13 6.7 6 90.4/ 90.4
3 18 91.9 110.2 136.6 +18.67 4.11 175.1 10 84.3/ 84.3
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.971908 17
2 18.780881 6
3 18.674129 10
4 18.649502 4
5 17.857875 3
6 17.855273 2
7 17.327021 4
8 17.107343 8
9 17.080903 4
10 17.054442 2
11 16.777649 2
12 16.555451 3
13 16.535034 8
14 16.485527 2
15 16.332832 3
16 16.265743 2
17 16.257757 2
18 16.098845 3
19 16.096790 2
20 15.961193 1
21 15.911216 4
22 15.895404 2
23 15.886477 10
24 15.830453 1
25 15.750219 2
26 15.263860 2
27 15.173295 1
28 15.107539 1
29 15.093370 3
30 14.973425 1
31 14.888026 1
32 14.851772 1
$$
--------------------------
ROTATION FUNCTION #9 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.012143
Sigma of Scores: 7.03047
Highest Score: 29.112
Highest Z-score: 4.1391
Lowest Score: -28.7225
Lowest Z-score: -4.08716
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.112 scaled to 100.
Mean 0.012143 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 524 sites over 67.5% of top
524 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 351.5 30.0 287.9 100.0 4.14
2 91.9 110.2 136.6 97.1 4.02
3 351.0 29.4 286.0 97.1 4.02
#SITES = 524: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.138550
3 97.058065
$$
Top 524 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #9 of 32
0% 100%
|==================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #9 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 1.86962 (3.95)
Highest Score (Z-score): 18.8279 (4.29)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 44 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 91.9 110.2 136.6 +18.83 4.29 0.0 17 97.1/ 97.1
2 4 269.9 71.6 319.6 +18.51 4.21 178.2 2 96.9/ 96.9
3 20 274.2 74.3 315.1 +18.38 4.18 175.5 4 87.8/ 87.8
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.827868 17
2 18.506168 2
3 18.380713 4
4 18.146441 16
5 17.877247 15
6 17.777192 2
7 17.658580 3
8 17.621316 5
9 17.603265 11
10 17.244233 4
11 17.238043 10
12 17.082874 4
13 16.943471 3
14 16.898937 11
15 16.807590 4
16 16.678180 2
17 16.577718 5
18 16.577022 3
19 16.505400 7
20 16.458072 4
21 16.385085 2
22 16.189099 3
23 15.988891 2
24 15.962310 13
25 15.904168 4
26 15.699071 2
27 15.662150 4
28 15.468906 2
29 15.455663 2
30 15.372542 1
31 15.295354 2
32 15.282999 5
33 15.231889 2
34 15.229917 4
35 15.201607 1
36 15.094387 1
37 15.048692 2
38 15.033325 1
39 15.001332 1
40 14.859682 5
41 14.827413 1
42 14.806386 2
43 14.795273 1
44 14.708255 1
$$
---------------------------
ROTATION FUNCTION #10 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0100116
Sigma of Scores: 7.24997
Highest Score: 32.2711
Highest Z-score: 4.44983
Lowest Score: -26.1657
Lowest Z-score: -3.61046
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.2711 scaled to 100.
Mean 0.0100116 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 322 sites over 67.5% of top
322 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 91.9 110.2 136.6 100.0 4.45
2 90.9 107.3 140.7 96.5 4.30
3 90.8 112.6 141.7 95.5 4.25
#SITES = 322: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.521426
3 95.507301
$$
Top 322 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #10 of 32
0% 100%
|======================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #10 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 1.57337 (4.03)
Highest Score (Z-score): 20.2317 (4.64)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 23 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 91.9 110.2 136.6 +20.23 4.64 0.0 16 100.0/100.0
2 2 90.9 107.3 140.7 +19.26 4.40 5.4 3 96.5/ 96.5
3 4 94.8 110.2 145.0 +19.09 4.35 7.8 4 95.2/ 95.5
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.231718 16
2 19.264444 3
3 19.086301 4
4 18.303828 3
5 18.200365 1
6 18.017747 5
7 17.969270 9
8 17.878899 10
9 17.841386 9
10 17.809801 3
11 17.524096 2
12 17.198024 3
13 16.842544 3
14 16.773847 2
15 16.765720 1
16 16.738328 5
17 16.544380 3
18 16.335084 5
19 16.278531 4
20 15.987245 1
21 15.949182 1
22 15.794004 1
23 15.681251 1
$$
---------------------------
ROTATION FUNCTION #11 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00526559
Sigma of Scores: 7.31725
Highest Score: 36.1363
Highest Z-score: 4.93779
Lowest Score: -28.3063
Lowest Z-score: -3.86915
Normalizing the Fast Rotation Function Scores
Maximum peak of 36.1363 scaled to 100.
Mean 0.00526559 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 181 sites over 67.5% of top
181 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.94
2 274.2 74.3 315.1 95.6 4.72
3 269.7 67.6 322.3 92.6 4.57
#SITES = 181: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.596454
3 92.578509
$$
Top 181 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #11 of 32
0% 100%
|=============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #11 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 1.33784 (3.95)
Highest Score (Z-score): 19.7696 (4.67)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 22 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 274.2 74.3 315.1 +19.77 4.67 0.0 19 95.6/ 95.6
2 1 269.9 71.6 319.6 +19.50 4.60 5.9 2 100.0/100.0
3 11 91.9 110.2 136.6 +18.99 4.47 175.5 11 83.9/ 83.9
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 19.769587 19
2 19.500077 2
3 18.994722 11
4 18.234850 5
5 18.233782 3
6 17.243663 4
7 17.233555 3
8 17.002742 14
9 16.922764 3
10 16.521160 1
11 16.275437 3
12 16.191950 2
13 16.181573 1
14 16.007459 5
15 15.952386 2
16 15.941784 1
17 15.797534 1
18 15.576765 1
19 15.563064 3
20 15.544801 4
21 15.542812 2
22 15.334055 1
$$
---------------------------
ROTATION FUNCTION #12 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00887404
Sigma of Scores: 7.03645
Highest Score: 26.9379
Highest Z-score: 3.82708
Lowest Score: -29.5196
Lowest Z-score: -4.1965
Normalizing the Fast Rotation Function Scores
Maximum peak of 26.9379 scaled to 100.
Mean 0.00887404 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 720 sites over 67.5% of top
720 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 145.2 53.2 328.1 100.0 3.83
2 141.4 52.8 336.0 99.3 3.80
3 272.3 113.4 140.5 97.8 3.74
#SITES = 720: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.295560
3 97.769237
$$
Top 720 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #12 of 32
0% 100%
|==============================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #12 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.915804 (3.95)
Highest Score (Z-score): 16.5496 (3.96)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 72 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 96 267.4 74.6 315.5 +16.55 3.96 0.0 1 82.7/ 82.7
2 33 91.9 110.2 136.6 +16.53 3.95 175.1 13 89.0/ 89.0
3 62 274.2 74.3 315.1 +16.47 3.93 6.7 15 85.7/ 85.8
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.549648 1
2 16.526472 13
3 16.469874 15
4 16.278601 18
5 16.272368 4
6 16.211074 34
7 16.109350 10
8 16.071622 5
9 16.067954 12
10 15.777916 12
11 15.759819 2
12 15.645337 11
13 15.455756 10
14 15.264340 5
15 15.137477 4
16 14.939474 3
17 14.709547 4
18 14.682522 3
19 14.608416 2
20 14.509068 2
21 14.501977 3
22 14.446119 2
23 14.377767 3
24 14.292251 3
25 14.271295 4
26 14.261875 2
27 14.258908 5
28 14.248727 6
29 14.228570 2
30 14.155508 10
31 14.104471 5
32 14.097953 2
33 14.074767 2
34 13.982734 2
35 13.900386 3
36 13.849179 1
37 13.821656 2
38 13.760211 2
39 13.756256 3
40 13.750316 4
41 13.703090 1
42 13.626832 1
43 13.603323 3
44 13.571591 3
45 13.555917 3
46 13.510632 1
47 13.464709 3
48 13.447490 8
49 13.437064 3
50 13.433921 2
51 13.371922 1
52 13.328518 2
53 13.211835 1
54 13.198033 2
55 13.192639 2
56 13.176129 1
57 13.164748 2
58 13.157373 7
59 13.100169 1
60 13.041001 1
61 13.025412 1
62 13.002958 2
63 12.997853 2
64 12.994611 4
65 12.934019 1
66 12.875913 1
67 12.853826 1
68 12.820218 1
69 12.728851 1
70 12.705462 1
71 12.679189 1
72 12.666846 1
$$
---------------------------
ROTATION FUNCTION #13 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00512003
Sigma of Scores: 7.48839
Highest Score: 35.162
Highest Z-score: 4.69485
Lowest Score: -28.7849
Lowest Z-score: -3.84462
Normalizing the Fast Rotation Function Scores
Maximum peak of 35.162 scaled to 100.
Mean 0.00512003 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 246 sites over 67.5% of top
246 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.69
2 91.9 110.2 136.6 96.1 4.51
3 274.2 74.3 315.1 95.3 4.47
#SITES = 246: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.126941
3 95.310509
$$
Top 246 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #13 of 32
0% 100%
|=================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #13 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 1.13685 (3.97)
Highest Score (Z-score): 19.9559 (4.74)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 22 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 91.9 110.2 136.6 +19.96 4.74 0.0 12 96.1/ 96.1
2 3 274.2 74.3 315.1 +19.53 4.64 175.5 21 95.3/ 95.3
3 4 90.9 107.3 140.7 +19.13 4.54 5.4 4 93.7/ 93.7
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 19.955891 12
2 19.525082 21
3 19.130962 4
4 19.073385 2
5 18.913344 4
6 17.684525 5
7 17.613762 5
8 17.296084 2
9 16.739817 2
10 16.645720 5
11 16.410521 4
12 16.382230 13
13 16.242093 3
14 16.047932 3
15 15.928576 1
16 15.716526 2
17 15.687106 1
18 15.586137 1
19 15.545281 3
20 15.446148 1
21 15.440972 2
22 15.414176 1
$$
---------------------------
ROTATION FUNCTION #14 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00937166
Sigma of Scores: 7.02875
Highest Score: 29.6854
Highest Z-score: 4.22209
Lowest Score: -28.9748
Lowest Z-score: -4.12366
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.6854 scaled to 100.
Mean 0.00937166 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 356 sites over 67.5% of top
356 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.22
2 276.3 111.1 143.8 94.6 3.99
3 273.3 118.1 142.5 93.6 3.95
#SITES = 356: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.571397
3 93.592830
$$
Top 356 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #14 of 32
0% 100%
|========================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #14 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.793406 (3.94)
Highest Score (Z-score): 17.3303 (4.20)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 40 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 5 276.4 112.6 149.9 +17.33 4.20 0.0 18 92.9/ 92.9
2 1 272.3 113.4 140.5 +17.30 4.19 8.7 35 100.0/100.0
3 34 91.9 110.2 136.6 +16.62 4.01 179.7 6 83.0/ 83.0
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 17.330295 18
2 17.295425 35
3 16.617617 6
4 16.496404 12
5 16.176499 6
6 16.173562 4
7 16.133587 2
8 16.068170 2
9 15.986251 3
10 15.927409 3
11 15.806963 4
12 15.750994 5
13 15.737247 3
14 15.437866 6
15 15.216551 7
16 14.988041 5
17 14.923822 4
18 14.899054 7
19 14.883678 1
20 14.713634 1
21 14.684212 1
22 14.681988 3
23 14.680271 3
24 14.565277 3
25 14.262174 3
26 14.213343 1
27 14.041751 2
28 14.004782 1
29 13.949537 1
30 13.915116 3
31 13.875992 2
32 13.810695 3
33 13.699402 3
34 13.692703 2
35 13.675544 3
36 13.615528 2
37 13.574819 2
38 13.306142 1
39 13.264998 1
40 13.207543 1
$$
---------------------------
ROTATION FUNCTION #15 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00772073
Sigma of Scores: 7.21949
Highest Score: 31.6218
Highest Z-score: 4.37899
Lowest Score: -27.2306
Lowest Z-score: -3.77289
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.6218 scaled to 100.
Mean 0.00772073 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 473 sites over 67.5% of top
473 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 167.6 173.0 220.5 100.0 4.38
2 202.1 172.1 256.5 96.6 4.23
3 91.9 110.2 136.6 96.6 4.23
#SITES = 473: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.561531
3 96.554763
$$
Top 473 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #15 of 32
0% 100%
|===============================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #15 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.38034 (3.96)
Highest Score (Z-score): 18.1868 (4.50)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 33 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 3 91.9 110.2 136.6 +18.19 4.50 0.0 14 96.6/ 96.6
2 14 274.2 74.3 315.1 +18.17 4.49 175.5 21 93.4/ 93.4
3 22 291.4 10.5 120.2 +17.57 4.34 175.6 6 91.2/ 91.2
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.186777 14
2 18.174513 21
3 17.570971 6
4 17.284915 1
5 17.271222 4
6 16.883704 10
7 16.612567 20
8 16.319780 8
9 16.112367 4
10 15.904665 3
11 15.727868 11
12 15.692032 2
13 15.664558 2
14 15.522686 6
15 15.504137 4
16 15.454294 8
17 15.279709 1
18 15.103990 4
19 15.076488 4
20 14.913404 8
21 14.892706 3
22 14.845570 5
23 14.818696 2
24 14.658015 2
25 14.411306 3
26 14.278707 2
27 14.275874 1
28 14.052979 2
29 14.039201 1
30 14.023769 1
31 13.860959 2
32 13.829007 2
33 13.770876 1
$$
---------------------------
ROTATION FUNCTION #16 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0088154
Sigma of Scores: 7.17513
Highest Score: 28.374
Highest Z-score: 3.95327
Lowest Score: -27.9816
Lowest Z-score: -3.90104
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.374 scaled to 100.
Mean 0.0088154 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 638 sites over 67.5% of top
638 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 3.95
2 4.7 31.7 275.8 99.0 3.91
3 269.9 71.6 319.6 97.5 3.86
#SITES = 638: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.012175
3 97.541485
$$
Top 638 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #16 of 32
0% 100%
|=========================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #16 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.320716 (4.04)
Highest Score (Z-score): 16.825 (4.08)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 65 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 30 274.2 74.3 315.1 +16.82 4.08 0.0 5 89.7/ 89.7
2 3 269.9 71.6 319.6 +16.69 4.05 5.9 2 97.5/ 97.5
3 1 272.3 113.4 140.5 +16.33 3.96 174.7 27 100.0/100.0
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.824965 5
2 16.686094 2
3 16.329110 27
4 16.264550 10
5 16.249021 10
6 16.224910 7
7 15.827259 8
8 15.782249 1
9 15.738794 5
10 15.676925 12
11 15.659634 10
12 15.636116 3
13 15.600391 9
14 15.547368 16
15 15.482123 2
16 15.454176 11
17 15.380341 4
18 15.105207 6
19 15.063163 8
20 15.053278 2
21 14.850642 2
22 14.836489 2
23 14.815827 7
24 14.811270 8
25 14.791239 3
26 14.676968 4
27 14.668492 2
28 14.617364 2
29 14.480789 2
30 14.472201 3
31 14.398657 5
32 14.387027 2
33 14.372620 1
34 14.294358 11
35 14.223362 2
36 14.135755 3
37 14.080697 9
38 14.028440 2
39 14.018892 6
40 13.986823 1
41 13.894062 3
42 13.893483 10
43 13.851045 1
44 13.848428 2
45 13.797408 11
46 13.637146 1
47 13.571775 4
48 13.518932 1
49 13.517256 2
50 13.442752 1
51 13.400413 1
52 13.315465 3
53 13.253574 2
54 13.161079 3
55 13.148656 1
56 13.135410 1
57 13.126576 1
58 13.094375 1
59 13.016210 3
60 12.936426 2
61 12.887651 1
62 12.828575 1
63 12.771185 2
64 12.750933 1
65 12.741568 1
$$
---------------------------
ROTATION FUNCTION #17 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00812351
Sigma of Scores: 7.09394
Highest Score: 33.0135
Highest Z-score: 4.65262
Lowest Score: -26.398
Lowest Z-score: -3.72234
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.0135 scaled to 100.
Mean 0.00812351 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 337 sites over 67.5% of top
337 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 90.8 112.6 141.7 100.0 4.65
2 94.8 110.2 145.0 99.9 4.65
3 269.9 71.6 319.6 99.7 4.64
#SITES = 337: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.897193
3 99.656003
$$
Top 337 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #17 of 32
0% 100%
|=======================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #17 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.583467 (3.96)
Highest Score (Z-score): 18.6629 (4.57)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 29 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 94.8 110.2 145.0 +18.66 4.57 0.0 3 99.9/100.0
2 5 91.9 110.2 136.6 +18.56 4.54 7.8 13 96.5/ 96.5
3 9 274.2 74.3 315.1 +18.35 4.49 175.5 3 93.8/ 93.8
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.662872 3
2 18.557240 13
3 18.353313 3
4 18.272674 5
5 18.216601 2
6 18.198192 21
7 17.556549 8
8 17.037005 10
9 16.914377 5
10 16.609660 7
11 16.595841 5
12 16.576218 4
13 16.391652 3
14 16.321741 15
15 16.136987 6
16 15.558702 2
17 15.555504 5
18 15.408107 1
19 15.396518 4
20 15.151650 4
21 14.750021 2
22 14.598235 3
23 14.520394 2
24 14.502814 4
25 14.498003 2
26 14.492984 1
27 14.286567 2
28 14.279051 1
29 14.187366 1
$$
---------------------------
ROTATION FUNCTION #18 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00969386
Sigma of Scores: 7.00759
Highest Score: 29.3479
Highest Z-score: 4.18663
Lowest Score: -27.4128
Lowest Z-score: -3.91326
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.3479 scaled to 100.
Mean 0.00969386 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 501 sites over 67.5% of top
501 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.19
2 274.2 74.3 315.1 94.8 3.97
3 164.1 172.6 211.8 93.6 3.92
#SITES = 501: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.828586
3 93.619465
$$
Top 501 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #18 of 32
0% 100%
|=================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #18 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.255453 (3.97)
Highest Score (Z-score): 17.7869 (4.42)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 32 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 274.2 74.3 315.1 +17.79 4.42 0.0 4 94.8/ 94.8
2 4 91.9 110.2 136.6 +17.68 4.39 175.5 18 93.3/ 93.3
3 1 269.9 71.6 319.6 +17.56 4.36 5.9 2 100.0/100.0
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 17.786883 4
2 17.682335 18
3 17.559066 2
4 17.390830 17
5 16.494030 6
6 16.366915 3
7 16.340100 5
8 15.970416 10
9 15.832285 3
10 15.512730 18
11 15.412326 18
12 15.345387 2
13 15.279368 9
14 15.136888 2
15 15.003537 6
16 14.730990 6
17 14.699876 5
18 14.458116 7
19 14.266747 2
20 14.191404 3
21 14.092178 1
22 14.059187 1
23 14.054455 2
24 14.045981 1
25 13.942612 2
26 13.878981 1
27 13.867026 1
28 13.716179 2
29 13.675120 1
30 13.582700 1
31 13.520273 1
32 13.509766 1
$$
---------------------------
ROTATION FUNCTION #19 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00583629
Sigma of Scores: 7.13226
Highest Score: 33.5952
Highest Z-score: 4.7095
Lowest Score: -26.3128
Lowest Z-score: -3.69008
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.5952 scaled to 100.
Mean 0.00583629 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 314 sites over 67.5% of top
314 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 167.6 173.0 220.5 100.0 4.71
2 164.1 172.6 211.8 98.7 4.65
3 202.1 172.1 256.5 98.2 4.63
#SITES = 314: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.702545
3 98.232921
$$
Top 314 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #19 of 32
0% 100%
|=====================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #19 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.260958 (3.97)
Highest Score (Z-score): 16.8428 (4.31)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 44 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 54 274.2 74.3 315.1 +16.84 4.31 0.0 10 80.5/ 80.5
2 107 91.9 110.2 136.6 +16.17 4.14 175.5 6 75.9/ 75.9
3 3 202.1 172.1 256.5 +15.99 4.10 103.2 18 98.2/100.0
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.842837 10
2 16.171995 6
3 15.989752 18
4 15.895936 1
5 15.468811 8
6 15.428038 24
7 15.294921 6
8 15.004390 2
9 14.907847 5
10 14.877115 3
11 14.813564 11
12 14.787869 6
13 14.726864 4
14 14.625190 2
15 14.504525 9
16 14.441652 4
17 14.436275 10
18 14.353825 3
19 14.221987 7
20 14.181282 2
21 14.146179 2
22 13.991710 2
23 13.983938 3
24 13.934521 2
25 13.908640 2
26 13.885250 2
27 13.661198 7
28 13.622352 5
29 13.553699 2
30 13.532953 3
31 13.452045 2
32 13.368184 2
33 13.310459 4
34 13.237580 1
35 13.215317 2
36 13.212913 1
37 13.102207 5
38 13.080631 1
39 12.965144 1
40 12.805439 1
41 12.785922 2
42 12.762284 1
43 12.720394 1
44 12.704923 1
$$
---------------------------
ROTATION FUNCTION #20 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00841114
Sigma of Scores: 7.32649
Highest Score: 30.0224
Highest Z-score: 4.09663
Lowest Score: -28.6351
Lowest Z-score: -3.90958
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.0224 scaled to 100.
Mean 0.00841114 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 539 sites over 67.5% of top
539 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.10
2 91.9 110.2 136.6 96.8 3.97
3 270.9 117.5 134.7 95.5 3.91
#SITES = 539: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.818954
3 95.476133
$$
Top 539 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #20 of 32
0% 100%
|===================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #20 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.301677 (4.13)
Highest Score (Z-score): 17.8918 (4.41)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 40 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 91.9 110.2 136.6 +17.89 4.41 0.0 14 96.8/ 96.8
2 6 90.9 107.3 140.7 +17.01 4.19 5.4 3 94.1/ 94.1
3 25 94.8 110.2 145.0 +16.62 4.10 7.8 2 88.9/ 91.3
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 17.891795 14
2 17.007779 3
3 16.617081 2
4 16.331281 12
5 15.855269 4
6 15.760457 22
7 15.756915 3
8 15.496052 3
9 15.275616 1
10 15.237558 9
11 15.128267 2
12 15.052819 4
13 14.971782 6
14 14.836035 2
15 14.812648 8
16 14.742620 1
17 14.654403 3
18 14.488134 5
19 14.268330 2
20 14.173545 2
21 14.138762 3
22 14.128604 2
23 14.084261 2
24 14.043527 2
25 13.932345 2
26 13.917082 3
27 13.838288 3
28 13.834062 5
29 13.779209 2
30 13.713856 2
31 13.671663 1
32 13.661275 1
33 13.617249 2
34 13.519205 3
35 13.416535 1
36 13.404906 1
37 13.402130 2
38 13.401516 1
39 13.391647 1
40 13.386888 1
$$
---------------------------
ROTATION FUNCTION #21 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00575572
Sigma of Scores: 7.05168
Highest Score: 28.135
Highest Z-score: 3.98902
Lowest Score: -26.53
Lowest Z-score: -3.76304
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.135 scaled to 100.
Mean 0.00575572 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 528 sites over 67.5% of top
528 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 145.2 53.2 328.1 100.0 3.99
2 141.4 52.8 336.0 99.1 3.95
3 146.7 54.0 329.1 97.9 3.91
#SITES = 528: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.113778
3 97.904753
$$
Top 528 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #21 of 32
0% 100%
|==================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #21 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.834416 (3.98)
Highest Score (Z-score): 15.4923 (4.10)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 56 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 45 100.4 66.8 131.8 +15.49 4.10 0.0 15 85.1/ 86.5
2 17 276.4 112.6 149.9 +15.25 4.04 176.5 27 90.5/ 92.1
3 4 272.3 113.4 140.5 +14.92 3.96 172.6 26 95.4/ 95.4
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 15.492288 15
2 15.245390 27
3 14.917819 26
4 14.622877 4
5 14.304401 6
6 14.013026 7
7 13.891821 3
8 13.788216 3
9 13.694970 9
10 13.636376 3
11 13.628373 7
12 13.608040 3
13 13.483840 3
14 13.391516 1
15 13.245958 2
16 13.102769 4
17 13.025552 3
18 13.001916 9
19 12.907245 9
20 12.838908 2
21 12.813036 4
22 12.805147 1
23 12.764125 1
24 12.753539 2
25 12.691059 3
26 12.684079 2
27 12.671950 10
28 12.658457 1
29 12.632571 3
30 12.624482 2
31 12.615364 4
32 12.570252 6
33 12.560179 3
34 12.521420 1
35 12.485692 2
36 12.421094 4
37 12.417761 2
38 12.391727 4
39 12.378143 1
40 12.372670 3
41 12.356188 1
42 12.323655 1
43 12.196753 4
44 12.116262 2
45 12.065119 2
46 12.049990 2
47 12.040313 4
48 12.016781 4
49 11.962508 1
50 11.881532 2
51 11.782874 1
52 11.723266 1
53 11.685517 1
54 11.676017 1
55 11.660583 2
56 11.647552 2
$$
---------------------------
ROTATION FUNCTION #22 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00571269
Sigma of Scores: 7.17048
Highest Score: 34.2376
Highest Z-score: 4.774
Lowest Score: -26.9339
Lowest Z-score: -3.75702
Normalizing the Fast Rotation Function Scores
Maximum peak of 34.2376 scaled to 100.
Mean 0.00571269 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 182 sites over 67.5% of top
182 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.77
2 273.3 118.1 142.5 92.7 4.43
3 272.4 115.1 146.5 92.7 4.43
#SITES = 182: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 92.714266
3 92.706772
$$
Top 182 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #22 of 32
0% 100%
|=============| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #22 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -1.30825 (3.97)
Highest Score (Z-score): 16.2652 (4.43)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 18 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 272.3 113.4 140.5 +16.27 4.43 0.0 36 100.0/100.0
2 3 272.4 115.1 146.5 +15.87 4.33 6.2 15 92.7/ 92.7
3 134 100.4 66.8 131.8 +15.11 4.14 172.6 9 70.2/ 71.7
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.265205 36
2 15.871774 15
3 15.113630 9
4 13.994812 8
5 13.739940 3
6 13.724701 6
7 13.574581 3
8 13.326455 7
9 13.083909 3
10 12.836319 3
11 12.675361 3
12 12.652353 2
13 12.642730 2
14 12.550523 1
15 12.550002 1
16 12.546984 3
17 12.539744 1
18 12.210414 5
$$
---------------------------
ROTATION FUNCTION #23 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0098672
Sigma of Scores: 6.67461
Highest Score: 27.5099
Highest Z-score: 4.1201
Lowest Score: -24.8758
Lowest Z-score: -3.72841
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.5099 scaled to 100.
Mean 0.0098672 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 492 sites over 67.5% of top
492 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 164.1 172.6 211.8 100.0 4.12
2 167.6 173.0 220.5 99.6 4.10
3 202.1 172.1 256.5 99.4 4.10
#SITES = 492: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.623797
3 99.421894
$$
Top 492 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #23 of 32
0% 100%
|================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #23 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.283445 (3.78)
Highest Score (Z-score): 15.7547 (4.24)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 59 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 34 271.3 72.5 312.5 +15.75 4.24 0.0 22 87.6/ 87.6
2 19 269.9 71.6 319.6 +15.08 4.06 6.9 3 90.4/ 90.4
3 75 91.9 110.2 136.6 +15.06 4.06 177.3 8 80.7/ 80.7
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 15.754732 22
2 15.076009 3
3 15.064225 8
4 14.619219 7
5 14.589686 2
6 14.588105 4
7 14.418162 11
8 14.388557 6
9 14.294740 11
10 14.193361 4
11 13.952476 16
12 13.834943 7
13 13.770882 2
14 13.682179 1
15 13.666859 3
16 13.645806 5
17 13.533578 4
18 13.488518 13
19 13.380304 4
20 13.373414 2
21 13.316458 8
22 13.306438 3
23 13.219701 4
24 13.169636 3
25 13.077142 4
26 13.060647 3
27 13.049295 2
28 12.977253 2
29 12.943688 5
30 12.874993 4
31 12.870336 5
32 12.787643 3
33 12.776718 4
34 12.701172 5
35 12.645978 5
36 12.593884 1
37 12.581018 2
38 12.534934 2
39 12.369431 1
40 12.364726 2
41 12.341207 4
42 12.337198 2
43 12.304897 1
44 12.274364 2
45 12.177676 3
46 12.160298 1
47 12.085000 1
48 12.074449 2
49 12.074279 1
50 11.993655 1
51 11.961905 3
52 11.896555 1
53 11.869574 1
54 11.840007 1
55 11.802658 1
56 11.800161 1
57 11.784090 1
58 11.782879 1
59 11.782086 1
$$
---------------------------
ROTATION FUNCTION #24 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00887744
Sigma of Scores: 6.95694
Highest Score: 26.5121
Highest Z-score: 3.8096
Lowest Score: -26.3292
Lowest Z-score: -3.78587
Normalizing the Fast Rotation Function Scores
Maximum peak of 26.5121 scaled to 100.
Mean 0.00887744 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 854 sites over 67.5% of top
854 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 3.81
2 275.2 115.1 138.1 97.6 3.72
3 164.1 172.6 211.8 97.5 3.71
#SITES = 854: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.609980
3 97.474327
$$
Top 854 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #24 of 32
0% 100%
|=======================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #24 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -1.44649 (3.98)
Highest Score (Z-score): 14.7154 (4.06)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 74 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 275.2 115.1 138.1 +14.72 4.06 0.0 41 97.6/100.0
2 51 275.2 74.5 129.5 +14.71 4.06 41.5 14 87.9/ 88.3
3 14 91.9 110.2 136.6 +14.68 4.05 177.3 19 93.5/ 93.5
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 14.715445 41
2 14.708009 14
3 14.679987 19
4 14.513339 5
5 14.490331 13
6 14.334258 17
7 14.069769 21
8 13.971651 13
9 13.756254 4
10 13.510456 4
11 13.502950 6
12 13.464057 1
13 13.356486 4
14 13.254326 6
15 13.226532 5
16 13.205052 6
17 13.088817 12
18 13.075805 3
19 13.046448 3
20 13.036024 11
21 12.906355 2
22 12.768437 2
23 12.767973 5
24 12.750822 5
25 12.732111 3
26 12.401901 2
27 12.372088 2
28 12.359587 3
29 12.282009 6
30 12.268667 2
31 12.237246 7
32 12.147919 2
33 12.097744 5
34 12.075021 3
35 12.061419 4
36 12.040022 2
37 11.978769 5
38 11.917189 4
39 11.850714 2
40 11.782864 2
41 11.731159 2
42 11.715325 7
43 11.625932 2
44 11.580914 2
45 11.564448 3
46 11.524608 4
47 11.515665 4
48 11.453425 3
49 11.445173 2
50 11.432829 1
51 11.327198 1
52 11.302239 3
53 11.280289 1
54 11.228985 2
55 11.220113 4
56 11.209571 2
57 11.178382 1
58 11.161634 4
59 11.145424 2
60 11.142074 2
61 11.051513 1
62 11.043658 1
63 11.030446 1
64 11.023257 1
65 11.001378 4
66 10.907420 1
67 10.892216 1
68 10.860019 1
69 10.828262 2
70 10.803379 2
71 10.730520 1
72 10.718303 1
73 10.715022 1
74 10.711212 2
$$
---------------------------
ROTATION FUNCTION #25 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00998782
Sigma of Scores: 6.6346
Highest Score: 28.656
Highest Z-score: 4.31767
Lowest Score: -24.6534
Lowest Z-score: -3.7174
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.656 scaled to 100.
Mean 0.00998782 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 385 sites over 67.5% of top
385 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 167.6 173.0 220.5 100.0 4.32
2 202.1 172.1 256.5 98.6 4.26
3 164.1 172.6 211.8 97.5 4.21
#SITES = 385: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.648222
3 97.543700
$$
Top 385 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #25 of 32
0% 100%
|==========================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #25 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.860865 (3.82)
Highest Score (Z-score): 15.6384 (4.32)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 42 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 272.3 113.4 140.5 +15.64 4.32 0.0 37 97.2/ 97.2
2 60 276.4 112.6 149.9 +14.69 4.07 8.7 16 81.3/ 84.5
3 91 276.4 74.1 138.1 +14.67 4.07 39.6 5 78.0/ 78.1
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 15.638399 37
2 14.689375 16
3 14.671720 5
4 14.592433 6
5 14.494945 20
6 14.320262 4
7 14.248463 7
8 14.136624 6
9 13.967724 3
10 13.912768 6
11 13.892021 2
12 13.863301 3
13 13.741560 2
14 13.740557 5
15 13.524321 5
16 13.515478 1
17 13.452993 5
18 13.439386 2
19 13.400870 3
20 13.287420 1
21 13.237106 2
22 13.230393 6
23 13.046687 3
24 13.042494 3
25 13.015176 1
26 12.895769 2
27 12.732227 2
28 12.704294 9
29 12.645263 1
30 12.476655 2
31 12.439883 8
32 12.425704 2
33 12.375081 2
34 12.361495 2
35 12.323200 2
36 12.299546 4
37 12.269938 6
38 12.113324 3
39 11.938166 4
40 11.805621 1
41 11.800958 1
42 11.557947 1
$$
---------------------------
ROTATION FUNCTION #26 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00828868
Sigma of Scores: 7.04922
Highest Score: 28.0874
Highest Z-score: 3.98329
Lowest Score: -25.4542
Lowest Z-score: -3.6121
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.0874 scaled to 100.
Mean 0.00828868 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 603 sites over 67.5% of top
603 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 91.9 110.2 136.6 100.0 3.98
2 164.1 172.6 211.8 98.9 3.94
3 145.2 53.2 328.1 98.9 3.94
#SITES = 603: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.909205
3 98.898846
$$
Top 603 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #26 of 32
0% 100%
|=======================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #26 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -1.47835 (4.02)
Highest Score (Z-score): 16.2844 (4.41)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 41 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 91.9 110.2 136.6 +16.28 4.41 0.0 18 100.0/100.0
2 17 92.7 113.1 132.4 +14.59 3.99 5.4 3 93.2/ 93.2
3 30 275.2 115.1 138.1 +14.41 3.95 177.3 19 90.1/ 93.7
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.284374 18
2 14.587521 3
3 14.414420 19
4 14.340823 3
5 14.333550 2
6 14.092549 11
7 14.088677 4
8 14.088622 9
9 13.745232 3
10 13.725953 7
11 13.657019 6
12 13.563667 5
13 13.524000 4
14 13.340791 2
15 13.339987 3
16 13.258105 8
17 13.158666 2
18 13.134151 7
19 13.091982 3
20 12.909391 3
21 12.901991 10
22 12.861893 4
23 12.596356 2
24 12.575200 1
25 12.541861 3
26 12.508041 2
27 12.408543 2
28 12.348762 3
29 12.340145 4
30 12.265178 2
31 12.261738 1
32 12.168515 1
33 12.128202 3
34 12.126317 2
35 12.031568 1
36 12.027851 1
37 12.012212 1
38 11.979312 1
39 11.881048 1
40 11.866427 1
41 11.848504 1
$$
---------------------------
ROTATION FUNCTION #27 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 64.5 80.9 359.3 FRAC 0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0114578
Sigma of Scores: 6.79406
Highest Score: 30.3333
Highest Z-score: 4.46299
Lowest Score: -25.1083
Lowest Z-score: -3.69731
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.3333 scaled to 100.
Mean 0.0114578 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 359 sites over 67.5% of top
359 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 274.2 74.3 315.1 100.0 4.46
2 269.9 71.6 319.6 99.5 4.44
3 271.3 72.5 312.5 94.0 4.20
#SITES = 359: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.513269
3 93.997518
$$
Top 359 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #27 of 32
0% 100%
|========================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #27 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -1.77083 (3.77)
Highest Score (Z-score): 15.5236 (4.59)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 36 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 274.2 74.3 315.1 +15.52 4.59 0.0 21 100.0/100.0
2 37 91.9 110.2 136.6 +14.83 4.40 175.5 10 83.1/ 83.1
3 2 269.9 71.6 319.6 +14.42 4.29 5.9 1 99.5/ 99.5
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 15.523643 21
2 14.825763 10
3 14.417883 1
4 13.810050 2
5 13.250988 5
6 12.969460 4
7 12.954247 9
8 12.884021 9
9 12.878969 14
10 12.859602 4
11 12.818417 2
12 12.737692 2
13 12.682661 1
14 12.555172 3
15 12.396225 2
16 12.368293 3
17 12.357672 8
18 12.281314 1
19 12.249318 4
20 12.152748 2
21 11.968303 6
22 11.930996 1
23 11.869936 1
24 11.825051 1
25 11.810770 1
26 11.789752 5
27 11.745737 2
28 11.727774 1
29 11.592619 1
30 11.481991 1
31 11.451799 1
32 11.401356 1
33 11.376744 2
34 11.328639 1
35 11.320285 1
36 11.207001 1
$$
---------------------------
ROTATION FUNCTION #28 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0086365
Sigma of Scores: 7.52365
Highest Score: 31.1775
Highest Z-score: 4.14279
Lowest Score: -29.4257
Lowest Z-score: -3.91224
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.1775 scaled to 100.
Mean 0.0086365 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 646 sites over 67.5% of top
646 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 87.0 109.6 137.6 100.0 4.14
2 91.9 110.2 136.6 99.5 4.12
3 90.9 107.3 140.7 99.0 4.10
#SITES = 646: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.503287
3 98.999068
$$
Top 646 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #28 of 32
0% 100%
|==========================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #28 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -1.69241 (4.09)
Highest Score (Z-score): 16.2633 (4.39)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 50 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 91.9 110.2 136.6 +16.26 4.39 0.0 12 99.5/ 99.5
2 3 90.9 107.3 140.7 +15.81 4.28 5.4 4 99.0/100.0
3 22 274.2 74.3 315.1 +15.27 4.15 175.5 4 90.5/ 90.5
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.263263 12
2 15.814635 4
3 15.265161 4
4 15.016869 12
5 14.840736 2
6 14.611992 15
7 14.327396 5
8 14.258786 20
9 13.741106 4
10 13.702306 1
11 13.641109 5
12 13.479306 2
13 13.382676 4
14 13.319237 4
15 13.255237 3
16 13.239215 6
17 13.239048 4
18 13.179367 10
19 13.158472 7
20 13.124289 5
21 13.106359 1
22 13.096582 2
23 13.052251 5
24 13.021768 4
25 12.914293 4
26 12.873238 3
27 12.847767 1
28 12.841816 5
29 12.800419 1
30 12.741732 4
31 12.632937 3
32 12.629168 2
33 12.620743 2
34 12.581921 1
35 12.581903 1
36 12.570019 3
37 12.468547 2
38 12.366658 1
39 12.364703 1
40 12.225754 2
41 12.114830 3
42 12.108040 1
43 12.106780 3
44 12.105725 2
45 12.068074 1
46 12.044935 1
47 11.973476 1
48 11.947448 2
49 11.910746 1
50 11.837770 1
$$
---------------------------
ROTATION FUNCTION #29 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=4
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 318.8 16.7 267.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00726233
Sigma of Scores: 7.42858
Highest Score: 35.2703
Highest Z-score: 4.74695
Lowest Score: -27.4464
Lowest Z-score: -3.69568
Normalizing the Fast Rotation Function Scores
Maximum peak of 35.2703 scaled to 100.
Mean 0.00726233 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 277 sites over 67.5% of top
277 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 91.9 110.2 136.6 100.0 4.75
2 90.9 107.3 140.7 97.1 4.61
3 87.0 109.6 137.6 95.4 4.53
#SITES = 277: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.086866
3 95.404514
$$
Top 277 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #29 of 32
0% 100%
|===================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #29 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -2.96099 (3.98)
Highest Score (Z-score): 16.2152 (4.82)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 18 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 91.9 110.2 136.6 +16.22 4.82 0.0 16 100.0/100.0
2 2 90.9 107.3 140.7 +15.14 4.55 5.4 4 97.1/ 97.1
3 12 274.2 74.3 315.1 +14.55 4.40 175.5 15 89.4/ 89.4
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.215227 16
2 15.143036 4
3 14.547798 15
4 13.989651 1
5 13.808607 3
6 13.509628 3
7 13.320818 2
8 13.274019 5
9 13.167979 15
10 13.142730 4
11 13.021050 4
12 12.493332 3
13 12.357295 4
14 12.198106 2
15 12.159216 2
16 11.671511 1
17 11.596352 1
18 11.485662 1
$$
---------------------------
ROTATION FUNCTION #30 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 156.4 142.9 232.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0121551
Sigma of Scores: 6.95428
Highest Score: 29.3168
Highest Z-score: 4.2139
Lowest Score: -27.0659
Lowest Z-score: -3.89373
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.3168 scaled to 100.
Mean 0.0121551 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 543 sites over 67.5% of top
543 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 91.9 110.2 136.6 100.0 4.21
2 87.8 112.5 133.4 96.5 4.07
3 90.9 107.3 140.7 95.4 4.02
#SITES = 543: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.469365
3 95.357421
$$
Top 543 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #30 of 32
0% 100%
|===================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #30 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -2.56671 (3.98)
Highest Score (Z-score): 14.4452 (4.27)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 46 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 91.9 110.2 136.6 +14.45 4.27 0.0 19 100.0/100.0
2 3 90.9 107.3 140.7 +13.46 4.02 5.4 4 95.4/ 95.4
3 34 274.2 74.3 315.1 +13.16 3.95 175.5 3 85.3/ 85.3
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 14.445202 19
2 13.462898 4
3 13.158444 3
4 13.077242 2
5 13.056530 15
6 12.978550 3
7 12.976697 13
8 12.917726 16
9 12.796862 1
10 12.792121 9
11 12.775598 4
12 12.753113 10
13 12.447200 3
14 12.368765 3
15 12.192261 2
16 12.189216 8
17 12.101220 5
18 11.940652 1
19 11.579086 3
20 11.543615 2
21 11.526248 3
22 11.449183 2
23 11.391770 1
24 11.294441 1
25 11.218048 2
26 11.174914 3
27 11.160022 1
28 11.089273 6
29 11.031758 4
30 10.952496 3
31 10.922612 1
32 10.814944 2
33 10.752275 5
34 10.693422 6
35 10.607501 2
36 10.561185 2
37 10.525011 1
38 10.495388 2
39 10.461516 2
40 10.401722 1
41 10.384916 2
42 10.325813 2
43 10.275573 1
44 10.274786 2
45 10.250789 1
46 10.203903 1
$$
---------------------------
ROTATION FUNCTION #31 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.5 87.0 16.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0123161
Sigma of Scores: 6.85422
Highest Score: 30.2328
Highest Z-score: 4.40904
Lowest Score: -27.0347
Lowest Z-score: -3.94604
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.2328 scaled to 100.
Mean 0.0123161 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 305 sites over 67.5% of top
305 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.41
2 274.2 74.3 315.1 95.0 4.19
3 271.3 72.5 312.5 91.4 4.03
#SITES = 305: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.969936
3 91.369479
$$
Top 305 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #31 of 32
0% 100%
|=====================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #31 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -2.47979 (3.89)
Highest Score (Z-score): 15.0849 (4.51)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 31 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 274.2 74.3 315.1 +15.08 4.51 0.0 24 95.0/ 95.0
2 8 91.9 110.2 136.6 +14.67 4.41 175.5 10 87.8/ 87.8
3 1 269.9 71.6 319.6 +14.64 4.40 5.9 2 100.0/100.0
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 15.084863 24
2 14.674193 10
3 14.642385 2
4 13.867220 3
5 13.567235 3
6 13.185068 4
7 12.790890 2
8 12.290375 6
9 12.252546 5
10 12.229236 3
11 12.158485 8
12 12.120603 1
13 12.064489 4
14 12.006191 2
15 11.939228 8
16 11.893116 4
17 11.843957 1
18 11.776228 3
19 11.746647 3
20 11.329002 1
21 11.285650 3
22 11.190708 1
23 11.158446 2
24 11.046475 4
25 11.036708 1
26 11.031682 2
27 10.941632 1
28 10.858920 1
29 10.852781 1
30 10.852055 3
31 10.795352 1
$$
---------------------------
ROTATION FUNCTION #32 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.3 123.7 21.1 FRAC -0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0125358
Sigma of Scores: 6.86053
Highest Score: 28.5333
Highest Z-score: 4.15723
Lowest Score: -27.0443
Lowest Z-score: -3.94384
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.5333 scaled to 100.
Mean 0.0125358 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 498 sites over 67.5% of top
498 peaks selected
The sites over 67.5% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 164.1 172.6 211.8 100.0 4.16
2 272.3 113.4 140.5 99.1 4.12
3 167.6 173.0 220.5 98.1 4.08
#SITES = 498: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.076233
3 98.103868
$$
Top 498 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #32 of 32
0% 100%
|=================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #32 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -2.94922 (3.86)
Highest Score (Z-score): 13.7742 (4.33)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 75% of top (i.e. 0.75*(top-mean)+mean)
There were 52 sites over 75% of top
The sites over 75% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 29 100.4 66.8 131.8 +13.77 4.33 0.0 18 89.1/ 93.5
2 12 275.2 115.1 138.1 +12.61 4.03 175.2 40 92.8/ 99.1
3 35 276.4 112.6 149.9 +12.21 3.92 176.5 7 88.4/ 89.9
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 13.774195 18
2 12.610849 40
3 12.209577 7
4 11.996503 5
5 11.978405 8
6 11.900778 9
7 11.875888 4
8 11.857548 1
9 11.817592 5
10 11.666645 6
11 11.534099 9
12 11.436406 4
13 11.431175 2
14 11.430346 8
15 11.353852 2
16 11.271434 1
17 11.267833 2
18 11.216936 1
19 11.160319 4
20 11.084883 5
21 11.018975 3
22 11.013934 2
23 10.992484 2
24 10.985737 2
25 10.967215 5
26 10.853883 2
27 10.793064 2
28 10.767978 6
29 10.740361 2
30 10.701709 3
31 10.667410 2
32 10.655973 4
33 10.650438 1
34 10.644013 1
35 10.569469 2
36 10.561723 3
37 10.530483 2
38 10.473942 3
39 10.461537 6
40 10.376595 1
41 10.341006 5
42 10.323653 4
43 10.173486 2
44 10.139996 1
45 10.104733 1
46 10.079742 2
47 10.009228 1
48 9.967117 7
49 9.934216 3
50 9.875851 1
51 9.782634 1
52 9.620301 1
$$
Rotation Function Table: autoMR
-------------------------------
(Z-scores from Fast Rotation Function)
#SET Top (Z) Second (Z) Third (Z)
1 20.77 4.18 20.41 4.09 20.41 4.09
2 22.43 4.47 21.16 4.15 21.03 4.12
3 21.42 4.73 21.18 4.67 21.10 4.65
4 19.98 4.45 19.43 4.31 18.96 4.19
5 21.27 4.75 21.01 4.69 20.75 4.62
6 20.00 4.37 19.79 4.32 19.36 4.21
7 18.42 4.12 18.29 4.08 18.25 4.07
8 18.97 4.18 18.78 4.13 18.67 4.11
9 18.83 4.29 18.51 4.21 18.38 4.18
10 20.23 4.64 19.26 4.40 19.09 4.35
11 19.77 4.67 19.50 4.60 18.99 4.47
12 16.55 3.96 16.53 3.95 16.47 3.93
13 19.96 4.74 19.53 4.64 19.13 4.54
14 17.33 4.20 17.30 4.19 16.62 4.01
15 18.19 4.50 18.17 4.49 17.57 4.34
16 16.82 4.08 16.69 4.05 16.33 3.96
17 18.66 4.57 18.56 4.54 18.35 4.49
18 17.79 4.42 17.68 4.39 17.56 4.36
19 16.84 4.31 16.17 4.14 15.99 4.10
20 17.89 4.41 17.01 4.19 16.62 4.10
21 15.49 4.10 15.25 4.04 14.92 3.96
22 16.27 4.43 15.87 4.33 15.11 4.14
23 15.75 4.24 15.08 4.06 15.06 4.06
24 14.72 4.06 14.71 4.06 14.68 4.05
25 15.64 4.32 14.69 4.07 14.67 4.07
26 16.28 4.41 14.59 3.99 14.41 3.95
27 15.52 4.59 14.83 4.40 14.42 4.29
28 16.26 4.39 15.81 4.28 15.27 4.15
29 16.22 4.82 15.14 4.55 14.55 4.40
30 14.45 4.27 13.46 4.02 13.16 3.95
31 15.08 4.51 14.67 4.41 14.64 4.40
32 13.77 4.33 12.61 4.03 12.21 3.92
---- ---------- ----- ---------- ----- ---------- -----
---------------
FINAL SELECTION
---------------
Select by Percentage of Top value: 75
Top RF = 22.4329
Number of sets stored before final selection = 32
Number of solutions stored before final selection = 1254
Number of sets stored (deleted) after final selection = 17 (15)
Number of solutions stored (deleted) after final selection = 236 (1018)
Percent used for purge = 75%
Rotation Function Final Selection Table
---------------------------------------
Rotation list length by SET
SET# Start Final Deleted Set (*)
1 48 47 -
2 27 27 -
3 15 14 -
4 39 23 -
5 16 16 -
6 41 25 -
7 47 10 -
8 32 10 -
9 44 13 -
10 23 12 -
11 22 9 -
12 72 0 *
13 22 8 -
14 40 2 -
15 33 5 -
16 65 0 *
17 29 9 -
18 32 4 -
19 44 0 *
20 40 2 -
21 56 0 *
22 18 0 *
23 59 0 *
24 74 0 *
25 42 0 *
26 41 0 *
27 36 0 *
28 50 0 *
29 18 0 *
30 46 0 *
31 31 0 *
32 52 0 *
ALL 1254 236
$TABLE : Rotation Function Component #2 (autoMR) :
$GRAPHS
:RF Number vs LL-gain:AUTO:1,2: :RF Number vs Z-Score:AUTO:1,3:
$$
Number LLG Z-Score
$$ loggraph $$
1 22.43 4.47
2 21.42 4.73
3 21.27 4.75
4 21.18 4.67
5 21.16 4.15
6 21.10 4.65
7 21.03 4.12
8 21.01 4.69
9 20.77 4.18
10 20.75 4.62
11 20.75 4.05
12 20.46 3.98
13 20.45 4.55
14 20.41 4.09
15 20.41 4.09
16 20.33 3.94
17 20.23 4.64
18 20.15 4.03
19 20.10 3.88
20 20.00 4.37
21 19.99 3.86
22 19.98 4.45
23 19.96 4.74
24 19.95 3.97
25 19.79 4.32
26 19.77 3.93
27 19.77 4.67
28 19.67 3.78
29 19.64 3.77
30 19.59 4.33
31 19.53 4.64
32 19.52 3.74
33 19.50 4.60
34 19.49 3.86
35 19.44 3.84
36 19.43 3.84
37 19.43 4.31
38 19.40 3.71
39 19.36 4.21
40 19.33 3.81
41 19.32 4.19
42 19.31 3.68
43 19.27 3.80
44 19.26 4.40
45 19.26 3.80
46 19.26 3.80
47 19.17 3.65
48 19.15 3.64
49 19.13 4.54
50 19.09 4.35
51 19.07 4.52
52 19.05 3.74
53 19.05 4.13
54 19.05 3.62
55 19.03 4.13
56 19.01 4.18
57 18.99 4.47
58 18.98 3.60
59 18.97 4.18
60 18.97 4.10
61 18.96 4.19
62 18.91 4.48
63 18.83 4.29
64 18.81 3.56
65 18.80 3.68
66 18.79 4.15
67 18.78 4.13
68 18.78 3.67
69 18.78 4.07
70 18.75 3.67
71 18.75 3.54
72 18.69 4.10
73 18.67 4.11
74 18.66 4.57
75 18.65 4.10
76 18.64 4.02
77 18.58 4.02
78 18.58 3.62
79 18.56 4.54
80 18.54 4.09
81 18.54 3.49
82 18.52 3.60
83 18.51 4.21
84 18.50 3.99
85 18.49 3.60
86 18.49 3.99
87 18.48 3.48
88 18.48 3.48
89 18.46 3.47
90 18.43 4.06
91 18.43 4.06
92 18.42 4.12
93 18.40 3.96
94 18.39 3.97
95 18.38 4.18
96 18.38 3.96
97 18.36 3.57
98 18.35 4.49
99 18.35 3.56
100 18.35 3.56
101 18.32 3.44
102 18.31 3.43
103 18.31 3.94
104 18.30 4.16
105 18.29 4.08
106 18.28 3.94
107 18.27 4.47
108 18.26 3.54
109 18.25 4.07
110 18.23 4.28
111 18.23 4.28
112 18.22 4.46
113 18.20 3.98
114 18.20 4.13
115 18.20 4.45
116 18.19 4.50
117 18.17 4.49
118 18.16 3.51
119 18.15 3.39
120 18.15 4.12
121 18.14 4.05
122 18.14 3.51
123 18.12 3.50
124 18.09 3.49
125 18.08 3.38
126 18.07 3.89
127 18.07 3.95
128 18.07 3.49
129 18.06 3.49
130 18.06 3.97
131 18.06 3.94
132 18.02 3.96
133 18.02 4.09
134 18.01 3.87
135 17.97 4.07
136 17.95 3.46
137 17.94 3.94
138 17.94 3.46
139 17.93 3.84
140 17.89 4.41
141 17.88 4.05
142 17.88 4.05
143 17.86 3.92
144 17.86 3.90
145 17.86 3.90
146 17.84 3.43
147 17.84 4.04
148 17.84 3.89
149 17.81 3.88
150 17.81 4.03
151 17.79 4.42
152 17.78 4.03
153 17.77 3.95
154 17.76 3.41
155 17.75 3.79
156 17.71 3.40
157 17.70 3.39
158 17.69 3.87
159 17.68 4.17
160 17.68 4.39
161 17.66 4.00
162 17.62 3.99
163 17.61 4.15
164 17.60 3.98
165 17.57 4.34
166 17.56 3.76
167 17.56 4.36
168 17.56 3.36
169 17.56 4.29
170 17.55 3.90
171 17.52 3.96
172 17.51 3.75
173 17.49 3.74
174 17.44 3.81
175 17.39 3.72
176 17.39 4.32
177 17.37 3.71
178 17.35 3.77
179 17.33 4.20
180 17.33 3.77
181 17.32 3.70
182 17.30 4.07
183 17.30 4.19
184 17.30 3.77
185 17.29 3.29
186 17.28 4.27
187 17.28 3.77
188 17.27 4.26
189 17.25 3.28
190 17.24 3.89
191 17.24 4.03
192 17.24 3.83
193 17.24 3.68
194 17.24 3.89
195 17.24 3.28
196 17.23 4.03
197 17.23 3.27
198 17.22 3.66
199 17.21 3.75
200 17.20 3.82
201 17.20 3.75
202 17.20 3.27
203 17.20 3.88
204 17.18 3.67
205 17.17 3.66
206 17.17 3.74
207 17.15 3.74
208 17.15 3.74
209 17.13 3.25
210 17.12 3.79
211 17.11 3.72
212 17.09 3.70
213 17.08 3.85
214 17.08 3.71
215 17.06 3.23
216 17.05 3.71
217 17.04 3.63
218 17.04 4.16
219 17.02 3.77
220 17.02 3.70
221 17.02 3.61
222 17.01 4.19
223 17.00 3.97
224 17.00 3.22
225 17.00 3.68
226 16.99 3.70
227 16.98 3.67
228 16.98 3.61
229 16.98 3.21
230 16.96 3.20
231 16.95 3.69
232 16.95 3.61
233 16.94 3.82
234 16.93 3.60
235 16.92 3.95
236 16.91 4.13
237 16.90 3.67
238 16.90 3.81
239 16.88 4.17
240 16.86 3.73
241 16.84 3.56
242 16.84 4.31
243 16.84 3.79
244 16.84 3.58
245 16.82 4.08
246 16.81 3.78
247 16.78 3.16
248 16.78 3.64
249 16.77 3.78
250 16.77 3.77
251 16.75 3.70
252 16.74 3.93
253 16.74 3.77
254 16.72 3.70
255 16.72 3.70
256 16.69 4.05
257 16.68 3.75
258 16.68 3.69
259 16.65 3.68
260 16.65 3.61
261 16.65 3.53
262 16.65 3.68
263 16.65 3.91
264 16.65 3.53
265 16.63 3.61
266 16.62 3.52
267 16.62 3.67
268 16.62 4.01
269 16.62 4.10
270 16.61 4.10
271 16.61 4.05
272 16.60 3.60
273 16.60 4.05
274 16.59 3.59
275 16.58 3.72
276 16.58 3.72
277 16.58 4.04
278 16.56 3.66
279 16.56 3.58
280 16.55 3.96
281 16.55 3.51
282 16.54 3.72
283 16.54 3.58
284 16.53 3.95
285 16.52 3.85
286 16.51 3.71
287 16.50 3.49
288 16.50 3.98
289 16.49 4.09
290 16.49 3.57
291 16.47 3.93
292 16.46 3.69
293 16.43 3.62
294 16.41 3.85
295 16.39 4.00
296 16.39 3.47
297 16.39 3.68
298 16.38 3.84
299 16.37 3.61
300 16.37 3.54
301 16.37 4.06
302 16.36 3.54
303 16.35 3.60
304 16.34 4.05
305 16.34 3.67
306 16.33 3.53
307 16.33 4.03
308 16.33 3.96
309 16.32 3.98
310 16.32 4.02
311 16.30 3.52
312 16.29 3.44
313 16.29 3.44
314 16.28 4.41
315 16.28 3.89
316 16.28 3.65
317 16.28 3.78
318 16.27 3.88
319 16.27 3.51
320 16.27 4.43
321 16.26 3.94
322 16.26 4.39
323 16.26 3.51
324 16.25 3.94
325 16.24 3.81
326 16.22 3.93
327 16.22 4.82
328 16.21 3.50
329 16.21 3.87
330 16.20 3.42
331 16.19 3.76
332 16.19 3.63
333 16.18 3.76
334 16.18 3.90
335 16.17 3.90
336 16.17 4.14
337 16.14 3.93
338 16.13 3.89
339 16.13 3.40
340 16.11 3.97
341 16.11 3.84
342 16.10 3.47
343 16.10 3.47
344 16.07 3.83
345 16.07 3.54
346 16.07 3.88
347 16.07 3.83
348 16.05 3.76
349 16.04 3.46
350 16.02 3.37
351 16.02 3.52
352 16.01 3.72
353 15.99 3.52
354 15.99 4.10
355 15.99 3.58
356 15.99 3.58
357 15.99 3.85
358 15.97 3.51
359 15.97 3.96
360 15.97 3.44
361 15.96 3.57
362 15.96 3.44
363 15.95 3.70
364 15.95 3.57
365 15.94 3.43
366 15.94 3.70
367 15.93 3.73
368 15.93 3.84
369 15.91 3.42
370 15.90 3.92
371 15.90 3.55
372 15.90 4.07
373 15.90 3.42
374 15.89 3.42
375 15.87 4.33
376 15.87 3.41
377 15.86 3.49
378 15.86 3.92
379 15.85 3.33
380 15.84 3.41
381 15.84 3.33
382 15.83 3.93
383 15.83 3.40
384 15.83 3.83
385 15.81 4.28
386 15.81 3.81
387 15.80 3.66
388 15.79 3.53
389 15.78 3.31
390 15.78 3.82
391 15.78 3.76
392 15.78 3.31
393 15.76 3.89
394 15.76 3.76
395 15.76 3.89
396 15.76 3.46
397 15.76 3.38
398 15.75 4.24
399 15.75 3.80
400 15.75 3.38
401 15.74 3.81
402 15.74 3.79
403 15.73 3.88
404 15.73 3.45
405 15.72 3.68
406 15.70 3.50
407 15.70 3.37
408 15.69 3.87
409 15.69 3.67
410 15.68 3.50
411 15.68 3.80
412 15.66 3.86
413 15.66 3.44
414 15.66 3.49
415 15.66 3.79
416 15.65 3.73
417 15.64 4.32
418 15.64 3.79
419 15.60 3.78
420 15.59 3.64
421 15.58 3.61
422 15.56 3.60
423 15.56 3.41
424 15.56 3.79
425 15.56 3.78
426 15.55 3.76
427 15.55 3.63
428 15.54 3.60
429 15.54 3.60
430 15.52 4.59
431 15.52 3.82
432 15.51 3.85
433 15.51 3.40
434 15.50 3.82
435 15.50 3.83
436 15.49 4.10
437 15.48 3.39
438 15.48 3.75
439 15.47 3.44
440 15.47 3.96
441 15.46 3.68
442 15.46 3.44
443 15.45 3.81
444 15.45 3.74
445 15.45 3.61
446 15.44 3.61
447 15.44 3.72
448 15.43 3.95
449 15.41 3.60
450 15.41 3.82
451 15.41 3.75
452 15.40 3.74
453 15.38 3.72
454 15.37 3.42
455 15.35 3.36
456 15.35 3.80
457 15.33 3.55
458 15.31 3.35
459 15.30 3.40
460 15.29 3.92
461 15.28 3.40
462 15.28 3.76
463 15.28 3.79
464 15.28 3.77
465 15.27 4.15
466 15.26 3.63
467 15.26 3.26
468 15.25 4.04
469 15.24 3.77
470 15.23 3.38
471 15.23 3.38
472 15.22 3.66
473 15.20 3.38
474 15.17 3.24
475 15.15 3.68
476 15.14 4.55
477 15.14 3.60
478 15.14 3.75
479 15.14 3.31
480 15.13 3.74
481 15.11 4.14
482 15.11 3.30
483 15.11 3.23
484 15.11 3.66
485 15.10 3.72
486 15.09 3.35
487 15.09 3.22
488 15.08 4.51
489 15.08 3.71
490 15.08 4.06
491 15.06 4.06
492 15.06 3.64
493 15.05 3.64
494 15.05 3.72
495 15.05 3.34
496 15.03 3.33
497 15.02 4.09
498 15.01 3.28
499 15.00 3.85
500 15.00 3.72
501 15.00 3.33
502 14.99 3.60
503 14.97 3.19
504 14.97 3.70
505 14.94 3.55
506 14.92 3.59
507 14.92 3.96
508 14.91 3.67
509 14.91 3.25
510 14.91 3.82
511 14.90 3.58
512 14.89 3.66
513 14.89 3.17
514 14.88 3.58
515 14.88 3.81
516 14.86 3.29
517 14.85 3.16
518 14.85 3.59
519 14.85 3.65
520 14.84 3.23
521 14.84 4.04
522 14.84 3.59
523 14.84 3.67
524 14.83 3.23
525 14.83 3.28
526 14.83 4.40
527 14.82 3.65
528 14.82 3.58
529 14.81 3.80
530 14.81 3.66
531 14.81 3.58
532 14.81 3.28
533 14.80 3.22
534 14.80 3.27
535 14.79 3.58
536 14.79 3.79
537 14.76 3.21
538 14.75 3.58
539 14.74 3.65
540 14.73 3.65
541 14.73 3.78
542 14.72 4.06
543 14.71 3.53
544 14.71 3.49
545 14.71 3.25
546 14.71 4.06
547 14.70 3.64
548 14.69 4.07
549 14.68 3.52
550 14.68 3.48
551 14.68 3.52
552 14.68 3.52
553 14.68 4.05
554 14.68 3.55
555 14.67 4.41
556 14.67 4.07
557 14.67 3.55
558 14.66 3.60
559 14.65 3.62
560 14.64 4.40
561 14.63 3.75
562 14.62 3.89
563 14.62 3.94
564 14.62 3.53
565 14.61 3.99
566 14.61 3.46
567 14.60 3.18
568 14.60 3.54
569 14.59 4.05
570 14.59 3.94
571 14.59 3.94
572 14.59 3.99
573 14.57 3.49
574 14.55 4.40
575 14.52 3.52
576 14.51 4.01
577 14.51 3.44
578 14.50 3.72
579 14.50 3.52
580 14.50 3.44
581 14.50 3.52
582 14.49 4.02
583 14.49 3.52
584 14.49 4.00
585 14.49 3.58
586 14.48 3.50
587 14.47 3.50
588 14.46 3.58
589 14.45 3.42
590 14.45 4.27
591 14.44 3.70
592 14.44 3.13
593 14.44 3.70
594 14.42 3.89
595 14.42 4.29
596 14.41 3.95
597 14.41 3.54
598 14.40 3.48
599 14.40 3.12
600 14.39 3.88
601 14.39 3.48
602 14.38 3.41
603 14.37 3.47
604 14.35 3.68
605 14.34 3.93
606 14.33 3.96
607 14.33 3.93
608 14.33 3.92
609 14.32 3.98
610 14.30 3.81
611 14.29 3.86
612 14.29 3.45
613 14.29 3.38
614 14.29 3.46
615 14.28 3.10
616 14.28 3.46
617 14.28 3.51
618 14.28 3.51
619 14.27 3.38
620 14.27 3.53
621 14.27 3.53
622 14.26 3.42
623 14.26 3.38
624 14.26 3.38
625 14.26 3.90
626 14.25 3.37
627 14.25 3.96
628 14.23 3.37
629 14.22 3.44
630 14.22 3.65
631 14.21 3.40
632 14.19 3.83
633 14.19 3.51
634 14.19 3.44
635 14.18 3.64
636 14.17 3.51
637 14.16 3.35
638 14.15 3.63
639 14.14 3.50
640 14.14 3.93
641 14.14 3.42
642 14.13 3.50
643 14.10 3.34
644 14.10 3.33
645 14.09 3.87
646 14.09 3.49
647 14.09 3.87
648 14.09 3.87
649 14.08 3.49
650 14.08 3.40
651 14.07 3.33
652 14.07 3.90
653 14.06 3.48
654 14.05 3.48
655 14.05 3.45
656 14.05 3.48
657 14.04 3.48
658 14.04 3.36
659 14.04 3.45
660 14.03 3.39
661 14.02 3.44
662 14.02 3.39
663 14.01 3.73
664 14.00 3.35
665 13.99 3.86
666 13.99 3.59
667 13.99 4.26
668 13.99 3.38
669 13.98 3.59
670 13.98 3.31
671 13.97 3.87
672 13.97 3.88
673 13.95 3.77
674 13.95 3.34
675 13.94 3.45
676 13.93 3.58
677 13.93 3.45
678 13.92 3.45
679 13.92 3.33
680 13.91 3.87
681 13.91 3.57
682 13.90 3.28
683 13.89 3.36
684 13.89 3.36
685 13.89 3.86
686 13.89 3.70
687 13.89 3.56
688 13.88 3.43
689 13.88 3.32
690 13.87 4.20
691 13.87 3.43
692 13.86 3.86
693 13.86 3.40
694 13.85 3.34
695 13.85 3.27
696 13.85 3.34
697 13.84 3.43
698 13.83 3.74
699 13.83 3.43
700 13.83 3.40
701 13.82 3.26
702 13.81 3.30
703 13.81 4.13
704 13.81 4.21
705 13.80 3.33
706 13.79 3.68
707 13.78 3.41
708 13.77 4.33
709 13.77 3.72
710 13.77 3.38
711 13.76 3.25
712 13.76 3.25
713 13.76 3.82
714 13.75 3.25
715 13.75 3.78
716 13.74 3.82
717 13.74 3.77
718 13.74 3.82
719 13.74 3.79
720 13.73 3.78
721 13.72 3.79
722 13.72 3.39
723 13.71 3.40
724 13.70 3.23
725 13.70 3.76
726 13.70 3.27
727 13.69 3.65
728 13.69 3.27
729 13.68 3.70
730 13.68 3.27
731 13.68 3.38
732 13.67 3.39
733 13.67 3.69
734 13.66 3.38
735 13.66 3.51
736 13.66 3.76
737 13.65 3.69
738 13.64 3.75
739 13.64 3.29
740 13.64 3.64
741 13.63 3.64
742 13.63 3.22
743 13.62 3.50
744 13.62 3.37
745 13.62 3.25
746 13.61 3.63
747 13.60 3.21
748 13.58 3.36
749 13.57 3.24
750 13.57 3.75
751 13.57 3.28
752 13.57 3.20
753 13.57 4.12
754 13.56 3.74
755 13.56 3.20
756 13.55 3.48
757 13.53 3.66
758 13.53 3.48
759 13.52 3.77
760 13.52 3.73
761 13.52 3.34
762 13.52 3.35
763 13.52 3.26
764 13.52 3.26
765 13.52 3.76
766 13.51 3.19
767 13.51 3.76
768 13.51 3.34
769 13.51 4.14
770 13.50 3.76
771 13.49 3.64
772 13.48 3.60
773 13.48 3.71
774 13.46 3.17
775 13.46 3.75
776 13.46 4.02
777 13.45 3.75
778 13.45 3.46
779 13.45 3.17
780 13.44 3.24
781 13.44 3.74
782 13.44 3.17
783 13.43 3.17
784 13.42 3.32
785 13.40 3.32
786 13.40 3.32
787 13.40 3.32
788 13.40 3.73
789 13.40 3.23
790 13.39 3.32
791 13.39 3.58
792 13.39 3.32
793 13.38 3.69
794 13.38 3.62
795 13.37 3.61
796 13.37 3.15
797 13.37 3.43
798 13.36 3.72
799 13.34 3.68
800 13.34 3.68
801 13.33 3.14
802 13.33 3.69
803 13.32 4.09
804 13.32 3.67
805 13.32 3.60
806 13.32 3.21
807 13.31 3.42
808 13.31 3.60
809 13.31 3.17
810 13.29 3.70
811 13.27 4.08
812 13.26 3.16
813 13.26 3.66
814 13.26 3.66
815 13.25 3.69
816 13.25 3.20
817 13.25 3.99
818 13.25 3.54
819 13.24 3.65
820 13.24 3.65
821 13.24 3.40
822 13.24 3.69
823 13.23 3.69
824 13.23 3.69
825 13.22 3.57
826 13.22 3.40
827 13.21 3.40
828 13.21 3.11
829 13.21 3.15
830 13.21 3.68
831 13.20 3.11
832 13.19 3.11
833 13.19 4.03
834 13.18 3.64
835 13.18 3.10
836 13.17 3.56
837 13.17 4.05
838 13.16 3.10
839 13.16 3.17
840 13.16 3.64
841 13.16 3.63
842 13.16 3.95
843 13.16 3.10
844 13.15 3.17
845 13.14 4.05
846 13.14 3.17
847 13.13 3.63
848 13.13 3.17
849 13.12 3.62
850 13.11 3.62
851 13.10 3.50
852 13.10 3.37
853 13.10 3.08
854 13.10 3.62
855 13.09 3.16
856 13.09 3.62
857 13.09 3.65
858 13.08 3.63
859 13.08 3.36
860 13.08 3.93
861 13.08 3.54
862 13.08 3.65
863 13.06 3.53
864 13.06 3.92
865 13.05 3.61
866 13.05 3.53
867 13.05 3.64
868 13.05 3.64
869 13.04 3.64
870 13.04 3.07
871 13.04 3.64
872 13.03 3.48
873 13.03 3.06
874 13.02 3.60
875 13.02 4.01
876 13.02 3.14
877 13.02 3.63
878 13.00 3.06
879 13.00 3.48
880 13.00 3.06
881 12.99 3.06
882 12.98 3.90
883 12.98 3.51
884 12.98 3.90
885 12.97 3.91
886 12.97 3.33
887 12.95 3.91
888 12.94 3.50
889 12.94 3.12
890 12.93 3.04
891 12.92 3.89
892 12.91 3.57
893 12.91 3.57
894 12.91 3.46
895 12.91 3.61
896 12.90 3.57
897 12.90 3.60
898 12.89 3.11
899 12.88 3.89
900 12.88 3.89
901 12.88 3.03
902 12.87 3.48
903 12.87 3.56
904 12.87 3.48
905 12.86 3.56
906 12.86 3.88
907 12.85 3.02
908 12.85 3.56
909 12.84 3.55
910 12.84 3.44
911 12.84 3.56
912 12.83 3.09
913 12.82 3.01
914 12.82 3.87
915 12.81 3.43
916 12.81 3.29
917 12.81 3.43
918 12.80 3.54
919 12.80 3.86
920 12.79 3.86
921 12.79 3.92
922 12.79 3.46
923 12.79 3.29
924 12.78 3.46
925 12.78 3.85
926 12.77 3.08
927 12.77 3.57
928 12.77 3.57
929 12.76 3.42
930 12.76 3.28
931 12.75 3.42
932 12.75 3.85
933 12.75 3.07
934 12.75 3.57
935 12.74 3.53
936 12.74 3.07
937 12.74 3.85
938 12.73 3.56
939 12.73 3.56
940 12.73 2.99
941 12.72 3.27
942 12.71 2.98
943 12.70 3.27
944 12.70 3.55
945 12.70 3.44
946 12.69 3.40
947 12.68 3.40
948 12.68 3.83
949 12.68 2.98
950 12.68 3.52
951 12.67 3.40
952 12.67 2.97
953 12.66 3.39
954 12.65 3.52
955 12.65 3.42
956 12.65 3.54
957 12.64 3.52
958 12.63 3.50
959 12.63 3.39
960 12.63 3.50
961 12.62 3.38
962 12.62 3.50
963 12.62 3.38
964 12.61 4.03
965 12.60 3.50
966 12.59 3.41
967 12.58 3.49
968 12.58 3.49
969 12.58 3.40
970 12.58 3.49
971 12.57 3.37
972 12.57 3.49
973 12.56 3.37
974 12.56 3.80
975 12.55 3.49
976 12.55 3.49
977 12.55 3.49
978 12.54 3.48
979 12.54 3.49
980 12.53 3.39
981 12.52 3.36
982 12.51 3.48
983 12.49 3.88
984 12.49 3.35
985 12.48 3.49
986 12.47 3.46
987 12.45 3.77
988 12.44 3.48
989 12.43 3.48
990 12.42 3.33
991 12.42 3.33
992 12.41 3.45
993 12.40 3.48
994 12.40 3.76
995 12.39 3.33
996 12.38 3.32
997 12.38 3.47
998 12.37 3.32
999 12.37 3.47
1000 12.37 3.35
1001 12.37 3.75
1002 12.37 3.75
1003 12.37 3.44
1004 12.36 3.35
1005 12.36 3.44
1006 12.36 3.46
1007 12.36 3.47
1008 12.36 3.75
1009 12.36 3.85
1010 12.36 3.32
1011 12.35 3.44
1012 12.34 3.34
1013 12.34 3.43
1014 12.34 3.34
1015 12.32 3.31
1016 12.32 3.45
1017 12.30 3.33
1018 12.30 3.45
1019 12.29 3.80
1020 12.28 3.45
1021 12.28 3.73
1022 12.27 3.32
1023 12.27 3.44
1024 12.27 3.45
1025 12.27 3.41
1026 12.26 3.41
1027 12.25 3.79
1028 12.25 3.72
1029 12.24 3.44
1030 12.23 3.78
1031 12.23 3.40
1032 12.21 3.41
1033 12.21 3.92
1034 12.20 3.81
1035 12.20 3.28
1036 12.19 3.71
1037 12.19 3.70
1038 12.18 3.30
1039 12.17 3.39
1040 12.16 3.29
1041 12.16 3.80
1042 12.16 3.76
1043 12.15 3.69
1044 12.15 3.42
1045 12.13 3.38
1046 12.13 3.38
1047 12.12 3.75
1048 12.12 3.26
1049 12.11 3.38
1050 12.11 3.40
1051 12.11 3.37
1052 12.11 3.37
1053 12.11 3.37
1054 12.10 3.68
1055 12.10 3.40
1056 12.09 3.27
1057 12.08 3.40
1058 12.07 3.27
1059 12.07 3.27
1060 12.07 3.37
1061 12.07 3.24
1062 12.06 3.74
1063 12.06 3.39
1064 12.05 3.24
1065 12.04 3.36
1066 12.04 3.24
1067 12.04 3.39
1068 12.03 3.36
1069 12.03 3.36
1070 12.02 3.23
1071 12.01 3.35
1072 12.01 3.72
1073 12.00 3.87
1074 11.99 3.25
1075 11.98 3.34
1076 11.98 3.37
1077 11.98 3.86
1078 11.97 3.34
1079 11.97 3.64
1080 11.96 3.22
1081 11.96 3.24
1082 11.95 3.34
1083 11.94 3.64
1084 11.94 3.70
1085 11.94 3.35
1086 11.93 3.63
1087 11.92 3.36
1088 11.91 3.33
1089 11.90 3.84
1090 11.90 3.22
1091 11.89 3.69
1092 11.88 3.20
1093 11.88 3.32
1094 11.88 3.84
1095 11.87 3.62
1096 11.87 3.22
1097 11.87 3.32
1098 11.86 3.83
1099 11.85 3.34
1100 11.85 3.31
1101 11.84 3.68
1102 11.84 3.21
1103 11.84 3.31
1104 11.83 3.61
1105 11.82 3.82
1106 11.81 3.60
1107 11.81 3.32
1108 11.80 3.20
1109 11.80 3.32
1110 11.80 3.20
1111 11.79 3.60
1112 11.78 3.19
1113 11.78 3.19
1114 11.78 3.17
1115 11.78 3.32
1116 11.78 3.19
1117 11.78 3.66
1118 11.75 3.66
1119 11.75 3.59
1120 11.73 3.31
1121 11.73 3.58
1122 11.72 3.16
1123 11.72 3.31
1124 11.69 3.15
1125 11.68 3.15
1126 11.67 3.68
1127 11.67 3.78
1128 11.66 3.14
1129 11.65 3.14
1130 11.63 3.28
1131 11.60 3.66
1132 11.59 3.55
1133 11.58 3.27
1134 11.58 3.55
1135 11.56 3.27
1136 11.56 3.25
1137 11.54 3.54
1138 11.53 3.75
1139 11.53 3.54
1140 11.52 3.26
1141 11.52 3.26
1142 11.49 3.63
1143 11.48 3.52
1144 11.45 3.24
1145 11.45 3.51
1146 11.45 3.52
1147 11.45 3.24
1148 11.44 3.72
1149 11.43 3.24
1150 11.43 3.72
1151 11.43 3.72
1152 11.40 3.49
1153 11.39 3.50
1154 11.38 3.49
1155 11.35 3.70
1156 11.33 3.55
1157 11.33 3.48
1158 11.33 3.21
1159 11.32 3.47
1160 11.30 3.20
1161 11.29 3.48
1162 11.29 3.54
1163 11.28 3.20
1164 11.27 3.68
1165 11.27 3.68
1166 11.23 3.18
1167 11.22 3.18
1168 11.22 3.46
1169 11.22 3.67
1170 11.21 3.18
1171 11.21 3.44
1172 11.19 3.51
1173 11.18 3.17
1174 11.17 3.45
1175 11.16 3.17
1176 11.16 3.65
1177 11.16 3.45
1178 11.16 3.50
1179 11.15 3.16
1180 11.14 3.16
1181 11.09 3.43
1182 11.08 3.63
1183 11.05 3.14
1184 11.05 3.48
1185 11.04 3.14
1186 11.04 3.47
1187 11.03 3.41
1188 11.03 3.47
1189 11.03 3.13
1190 11.02 3.13
1191 11.02 3.61
1192 11.01 3.61
1193 11.00 3.13
1194 10.99 3.61
1195 10.99 3.61
1196 10.97 3.60
1197 10.95 3.39
1198 10.94 3.45
1199 10.92 3.39
1200 10.91 3.10
1201 10.89 3.10
1202 10.86 3.09
1203 10.86 3.43
1204 10.85 3.57
1205 10.85 3.43
1206 10.85 3.43
1207 10.83 3.08
1208 10.81 3.36
1209 10.80 3.08
1210 10.80 3.41
1211 10.79 3.56
1212 10.77 3.55
1213 10.75 3.34
1214 10.74 3.54
1215 10.73 3.06
1216 10.72 3.06
1217 10.72 3.06
1218 10.71 3.05
1219 10.70 3.53
1220 10.69 3.33
1221 10.67 3.52
1222 10.66 3.52
1223 10.65 3.52
1224 10.64 3.52
1225 10.61 3.31
1226 10.57 3.50
1227 10.56 3.50
1228 10.56 3.30
1229 10.53 3.49
1230 10.53 3.29
1231 10.50 3.28
1232 10.47 3.47
1233 10.46 3.47
1234 10.46 3.27
1235 10.40 3.26
1236 10.38 3.25
1237 10.38 3.45
1238 10.34 3.44
1239 10.33 3.24
1240 10.32 3.43
1241 10.28 3.22
1242 10.27 3.22
1243 10.25 3.22
1244 10.20 3.21
1245 10.17 3.40
1246 10.14 3.39
1247 10.10 3.38
1248 10.08 3.37
1249 10.01 3.35
1250 9.97 3.34
1251 9.93 3.33
1252 9.88 3.32
1253 9.78 3.29
1254 9.62 3.25
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 29 mins 45.78 secs ( 1785.78 secs)
Finished: Sun Aug 25 22:00:10 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT TRANSLATION FUNCTION 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
-----------------------------
DATA FOR TRANSLATION FUNCTION
-----------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 0.90 25.69 (23679)
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (23679)
- half number of centrics (0/2)
= -23679
With correction for SigF,
Wilson log(likelihood) = -23643.7
----------
ENSEMBLING
----------
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (17 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 5.47 1 0.912 +0.000/+0.000 (0.912/0.912)
2 0.912 (0.912/0.912)
3 0.912 (0.912/0.912)
4 0.912 (0.912/0.912)
5 0.912 (0.912/0.912)
6 0.912 (0.912/0.912)
7 0.912 (0.912/0.912)
8 0.912 (0.912/0.912)
9 0.912 (0.912/0.912)
10 0.912 (0.912/0.912)
11 0.912 (0.912/0.912)
12 0.912 (0.912/0.912)
13 0.912 (0.912/0.912)
14 0.912 (0.912/0.912)
15 0.912 (0.912/0.912)
16 0.912 (0.912/0.912)
17 0.912 (0.912/0.912)
18 0.912 (0.912/0.912)
19 0.912 (0.912/0.912)
20 0.912 (0.912/0.912)
21 0.912 (0.912/0.912)
22 0.912 (0.912/0.912)
23 0.912 (0.912/0.912)
24 0.912 (0.912/0.912)
25 0.912 (0.912/0.912)
26 0.912 (0.912/0.912)
27 0.912 (0.912/0.912)
28 0.912 (0.912/0.912)
29 0.912 (0.912/0.912)
30 0.912 (0.912/0.912)
---------------------
TRANSLATION FUNCTIONS
---------------------
Target Function: LETF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Sampling: 0.23 Angstroms
-----------------------------
TRANSLATION FUNCTION #1 OF 17
-----------------------------
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Set #1: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
This TF set has 47 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 100.4 66.8 131.8 autoMR
2 274.2 74.3 315.1 autoMR
3 89.0 67.2 321.7 autoMR
4 260.8 111.9 318.6 autoMR
5 269.9 71.6 319.6 autoMR
6 276.4 112.6 149.9 autoMR
7 272.3 113.4 140.5 autoMR
8 86.0 73.9 322.8 autoMR
9 81.2 71.9 328.2 autoMR
10 280.4 97.0 146.9 autoMR
11 93.9 69.4 316.4 autoMR
12 275.8 81.8 135.6 autoMR
13 97.8 63.4 136.4 autoMR
14 273.3 88.9 142.0 autoMR
15 91.7 61.9 322.9 autoMR
16 202.1 172.1 256.5 autoMR
17 83.5 67.0 329.8 autoMR
18 277.6 101.4 149.0 autoMR
19 87.3 80.5 137.5 autoMR
20 275.7 92.4 145.2 autoMR
21 261.2 113.1 312.0 autoMR
22 92.1 28.0 137.0 autoMR
23 273.0 114.5 130.3 autoMR
24 81.7 77.8 320.1 autoMR
25 92.3 75.4 316.6 autoMR
26 199.7 172.7 248.8 autoMR
27 82.8 32.2 142.7 autoMR
28 256.3 108.5 322.1 autoMR
29 291.4 10.5 120.2 autoMR
30 96.5 32.6 131.4 autoMR
31 89.5 73.6 138.8 autoMR
32 157.8 2.7 77.2 autoMR
33 78.6 78.4 329.1 autoMR
34 84.3 24.9 141.2 autoMR
35 302.0 5.3 110.4 autoMR
36 214.8 8.0 25.9 autoMR
37 271.3 112.3 150.4 autoMR
38 243.2 4.9 352.7 autoMR
39 316.8 15.3 102.6 autoMR
40 146.0 10.8 93.2 autoMR
41 327.3 8.7 82.4 autoMR
42 273.4 117.3 125.9 autoMR
43 267.2 111.2 126.6 autoMR
44 103.3 35.7 127.9 autoMR
45 203.3 171.5 263.0 autoMR
46 78.5 59.8 336.6 autoMR
47 117.9 7.2 116.4 autoMR
SET #1 of 17 TRIAL #1 of 47
---------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7919
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.8037 (4.62)
Highest Score (Z-score): 39.0579 (4.39)
Lowest Score (Z-score): 0.913557 (-3.88)
Finding symmetry equivalents...
Done
930 unique interpolated peaks in FTF
Storing points...
Done
930 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.300 0.166 0.153 39.1161 4.40
2 0.301 0.167 0.154 39.1129 4.40
3 0.316 0.704 0.064 38.8746 4.35
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.116062
2 39.112917
3 38.874632
4 38.537134
5 38.414113
6 38.387948
7 38.117080
8 37.939522
9 36.455350
10 36.450510
11 36.429821
12 36.404360
13 35.992260
14 35.853592
15 35.406751
16 35.364887
17 35.267897
18 35.246045
19 35.058319
20 35.028162
21 34.979971
22 34.969073
23 34.489130
24 34.292546
25 34.271347
26 34.252998
27 34.176298
28 34.030898
29 34.027721
30 33.919227
31 33.871141
32 33.691921
33 33.676371
34 33.650509
35 33.517103
36 33.485207
37 33.464665
38 33.225102
39 33.222617
40 33.206558
41 33.190901
42 33.190509
43 33.189376
44 33.158982
45 33.157496
46 33.143687
47 33.137189
48 33.135483
49 33.123870
50 33.060825
51 33.006903
52 32.921807
53 32.871809
54 32.830513
55 32.790549
56 32.706138
57 32.697743
58 32.666280
59 32.651169
60 32.626406
61 32.623834
62 32.552457
63 32.546250
64 32.523888
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #1 of 47
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #1 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.301 0.167 0.154 +30.70 4.40 0 3 39.11/ 39.12
2 3 0.316 0.704 0.064 +29.95 4.35 10 3 38.87/ 38.87
3 6 0.824 0.721 0.057 +29.62 4.24 9 2 38.39/ 38.41
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.697578 3
2 29.952881 3
3 29.619371 2
$$
SET #1 of 17 TRIAL #2 of 47
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8052
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.351 (5.15)
Highest Score (Z-score): 37.5204 (3.92)
Lowest Score (Z-score): -5.04277 (-4.35)
Finding symmetry equivalents...
Done
935 unique interpolated peaks in FTF
Storing points...
Done
935 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 106 sites over 67.5% of top
106 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.756 0.596 0.532 37.6163 3.94
2 0.107 0.972 0.292 36.4828 3.72
3 0.090 0.963 0.286 36.1706 3.66
#SITES = 106: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.616257
2 36.482752
3 36.170593
4 35.997657
5 35.512188
6 35.143247
7 35.024451
8 34.993159
9 34.976266
10 34.893351
11 34.779562
12 34.733278
13 34.687850
14 34.585110
15 34.581283
16 34.509428
17 34.500677
18 34.460251
19 34.444532
20 34.183922
21 34.154502
22 34.065846
23 34.027853
24 33.996013
25 33.889167
26 33.849959
27 33.835761
28 33.779198
29 33.719128
30 33.664879
31 33.651869
32 33.645002
33 33.631562
34 33.579955
35 33.521613
36 33.474767
37 33.447084
38 33.368260
39 33.327998
40 33.124003
41 33.090144
42 32.955061
43 32.917579
44 32.894313
45 32.869024
46 32.857848
47 32.711044
48 32.708480
49 32.536938
50 32.527035
51 32.524143
52 32.431191
53 32.412264
54 32.378732
55 32.374875
56 32.297671
57 32.285282
58 32.274449
59 32.130992
60 32.054353
61 32.042304
62 32.020737
63 32.012942
64 32.004662
65 31.982860
66 31.976537
67 31.957902
68 31.933810
69 31.923489
70 31.848667
71 31.845776
72 31.828898
73 31.814367
74 31.708863
75 31.687764
76 31.654324
77 31.614691
78 31.545174
79 31.535508
80 31.505252
81 31.435431
82 31.430991
83 31.426401
84 31.353759
85 31.344887
86 31.344878
87 31.328671
88 31.325343
89 31.322809
90 31.286303
91 31.255022
92 31.253693
93 31.243441
94 31.241399
95 31.220957
96 31.179752
97 31.151398
98 31.147760
99 31.139048
100 31.135394
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #2 of 47
0% 100%
|==| DONE
Top 106 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #2 of 47
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.756 0.596 0.532 +26.36 3.94 0 1 37.62/ 37.62
2 2 0.107 0.972 0.292 +26.15 3.72 11 2 36.48/ 36.48
3 6 0.350 0.150 0.102 +25.99 3.46 12 3 35.14/ 35.51
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.362621 1
2 26.150602 2
3 25.991194 3
$$
SET #1 of 17 TRIAL #3 of 47
---------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0629
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.3523 (4.57)
Highest Score (Z-score): 41.6079 (5.09)
Lowest Score (Z-score): 1.58734 (-3.67)
Finding symmetry equivalents...
Done
1067 unique interpolated peaks in FTF
Storing points...
Done
1067 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.459 0.129 0.308 41.6346 5.09
2 0.176 0.539 0.568 39.2791 4.58
3 0.174 0.543 0.569 39.2290 4.57
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.634612
2 39.279103
3 39.229037
4 39.175561
5 38.589776
6 36.060137
7 35.965875
8 35.953433
9 35.755562
10 35.733966
11 35.698284
12 35.636339
13 35.476155
14 35.440609
15 34.883616
16 34.876025
17 34.732579
18 34.566970
19 34.561207
20 34.140557
21 34.122865
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #3 of 47
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #3 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.459 0.129 0.308 +33.04 5.09 0 1 41.63/ 41.63
2 5 0.703 0.346 0.298 +30.62 4.43 5 1 38.59/ 38.59
3 4 0.182 0.532 0.564 +30.51 4.56 13 3 39.18/ 39.28
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 33.041122 1
2 30.623125 1
3 30.513991 3
$$
SET #1 of 17 TRIAL #4 of 47
---------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5911
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.1595 (4.56)
Highest Score (Z-score): 36.5625 (4.04)
Lowest Score (Z-score): 0.0293019 (-3.98)
Finding symmetry equivalents...
Done
941 unique interpolated peaks in FTF
Storing points...
Done
941 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.373 0.906 0.973 36.7215 4.07
2 0.373 0.907 0.973 36.6830 4.06
3 0.611 0.242 0.236 36.6061 4.05
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.721544
2 36.683023
3 36.606065
4 35.756140
5 35.527352
6 35.104518
7 35.090087
8 34.997881
9 34.716351
10 34.704096
11 34.640218
12 34.639178
13 34.582345
14 33.883288
15 33.872520
16 33.759285
17 33.673723
18 33.658005
19 33.623966
20 33.562453
21 33.341330
22 33.324682
23 33.242809
24 33.241795
25 33.142221
26 33.137735
27 33.080046
28 32.836085
29 32.810740
30 32.803986
31 32.763981
32 32.637937
33 32.550330
34 32.546943
35 32.433923
36 32.319589
37 32.295010
38 32.294367
39 32.275413
40 32.261136
41 31.910791
42 31.778168
43 31.750366
44 31.735451
45 31.636196
46 31.595122
47 31.554563
48 31.512963
49 31.505903
50 31.488714
51 31.368263
52 31.346096
53 31.280064
54 31.238877
55 31.177845
56 31.149668
57 31.144976
58 31.136452
59 31.094676
60 31.085365
61 31.078079
62 31.045420
63 30.996633
64 30.994268
65 30.992880
66 30.988455
67 30.983821
68 30.975520
69 30.972784
70 30.963339
71 30.924214
72 30.900586
73 30.880935
74 30.861476
75 30.809238
76 30.767348
77 30.763659
78 30.755000
79 30.717551
80 30.697728
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #4 of 47
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #4 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.373 0.907 0.973 +28.99 4.06 0 2 36.68/ 36.72
2 3 0.611 0.242 0.236 +27.90 4.05 8 1 36.61/ 36.61
3 4 0.840 0.107 0.144 +27.19 3.86 9 1 35.76/ 35.76
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.993687 2
2 27.896560 1
3 27.192914 1
$$
SET #1 of 17 TRIAL #5 of 47
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.9135
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1937 (5.25)
Highest Score (Z-score): 34.9828 (3.58)
Lowest Score (Z-score): -4.86936 (-4.02)
Finding symmetry equivalents...
Done
866 unique interpolated peaks in FTF
Storing points...
Done
866 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 170 sites over 67.5% of top
170 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.910 0.977 0.939 35.1145 3.61
2 0.611 0.622 0.050 34.9300 3.57
3 0.445 0.452 0.916 34.4260 3.48
#SITES = 170: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.114509
2 34.929951
3 34.426009
4 34.342099
5 34.304988
6 33.891674
7 33.880130
8 33.868159
9 33.842809
10 33.666069
11 33.658743
12 33.571937
13 33.556572
14 33.479211
15 33.474484
16 33.437644
17 33.426384
18 33.399492
19 33.362518
20 33.350989
21 33.337891
22 33.274351
23 33.173275
24 33.016097
25 32.848676
26 32.827352
27 32.812033
28 32.797161
29 32.788388
30 32.701319
31 32.690339
32 32.652578
33 32.613126
34 32.551652
35 32.516331
36 32.487705
37 32.458776
38 32.364749
39 32.330045
40 32.229579
41 32.187732
42 32.163307
43 32.141128
44 32.115667
45 32.106809
46 32.089911
47 31.985282
48 31.963002
49 31.944204
50 31.941086
51 31.929461
52 31.925800
53 31.919831
54 31.919648
55 31.873123
56 31.866377
57 31.855137
58 31.847028
59 31.804023
60 31.788248
61 31.784837
62 31.714946
63 31.702241
64 31.696506
65 31.604175
66 31.584917
67 31.496667
68 31.436279
69 31.351658
70 31.336135
71 31.315712
72 31.299441
73 31.297496
74 31.284010
75 31.270009
76 31.268566
77 31.245121
78 31.216539
79 31.193050
80 31.152167
81 31.137559
82 31.134767
83 31.105005
84 31.086245
85 31.058360
86 31.050877
87 31.032682
88 30.930107
89 30.920453
90 30.914164
91 30.912680
92 30.904086
93 30.890087
94 30.860948
95 30.848126
96 30.842150
97 30.837241
98 30.831277
99 30.732580
100 30.655506
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #5 of 47
0% 100%
|==| DONE
Top 170 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #5 of 47
0% 100%
|============| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 93 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.602 0.959 0.013 +24.40 3.46 0 3 34.34/ 34.34
2 1 0.910 0.977 0.939 +24.37 3.61 7 1 35.11/ 35.11
3 2 0.611 0.622 0.050 +24.13 3.57 7 1 34.93/ 34.93
#SITES = 93: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.396921 3
2 24.367279 1
3 24.129607 1
$$
SET #1 of 17 TRIAL #6 of 47
---------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2563
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4882 (4.76)
Highest Score (Z-score): 42.1587 (5.18)
Lowest Score (Z-score): -2.35434 (-4.16)
Finding symmetry equivalents...
Done
1088 unique interpolated peaks in FTF
Storing points...
Done
1088 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.741 0.233 0.196 42.2731 5.20
2 0.742 0.234 0.197 42.2590 5.20
3 0.056 0.114 0.334 38.0121 4.31
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 42.273124
2 42.258984
3 38.012053
4 38.004851
5 36.423775
6 36.100594
7 35.896359
8 35.848991
9 35.747512
10 35.744914
11 35.687679
12 35.475185
13 35.250955
14 35.103178
15 34.997636
16 34.827193
17 34.781331
18 34.462587
19 34.284750
20 34.258724
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #6 of 47
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #6 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.741 0.233 0.196 +32.16 5.20 0 2 42.27/ 42.27
2 3 0.056 0.114 0.334 +29.14 4.31 9 2 38.01/ 38.01
3 6 0.954 0.522 0.616 +28.07 3.91 11 2 36.10/ 36.10
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.160595 2
2 29.138558 2
3 28.070792 2
$$
SET #1 of 17 TRIAL #7 of 47
---------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8846
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4659 (4.84)
Highest Score (Z-score): 44.4944 (5.59)
Lowest Score (Z-score): -1.73813 (-3.97)
Finding symmetry equivalents...
Done
1074 unique interpolated peaks in FTF
Storing points...
Done
1074 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 11 sites over 67.5% of top
11 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.739 0.235 0.192 44.5647 5.60
2 0.739 0.234 0.192 44.5505 5.60
3 0.051 0.115 0.343 38.8783 4.43
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 44.564706
2 44.550455
3 38.878263
4 37.768223
5 37.589363
6 37.580094
7 37.267036
8 37.265499
9 37.183394
10 36.666834
11 36.630769
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #7 of 47
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #7 of 47
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.739 0.234 0.192 +33.79 5.60 0 2 44.55/ 44.56
2 3 0.051 0.115 0.343 +28.85 4.43 9 1 38.88/ 38.88
3 11 0.954 0.523 0.613 +27.49 3.96 11 2 36.63/ 36.67
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 33.788460 2
2 28.851067 1
3 27.485641 2
$$
SET #1 of 17 TRIAL #8 of 47
---------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1087
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.435 (4.56)
Highest Score (Z-score): 39.9204 (4.94)
Lowest Score (Z-score): -1.83199 (-4.23)
Finding symmetry equivalents...
Done
1020 unique interpolated peaks in FTF
Storing points...
Done
1020 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.466 0.136 0.311 40.0743 4.97
2 0.466 0.136 0.311 40.0595 4.97
3 0.186 0.553 0.571 38.9772 4.73
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.074286
2 40.059487
3 38.977213
4 38.936895
5 35.464176
6 35.462744
7 35.262308
8 34.992524
9 34.991158
10 34.866853
11 34.749411
12 33.321570
13 33.245154
14 33.238983
15 33.079513
16 32.951492
17 32.910062
18 32.841656
19 32.830057
20 32.776647
21 32.757770
22 32.751221
23 32.729836
24 32.725797
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #8 of 47
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #8 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.466 0.136 0.311 +31.84 4.97 0 2 40.07/ 40.07
2 4 0.186 0.554 0.571 +29.68 4.72 13 2 38.94/ 38.98
3 5 0.710 0.366 0.304 +27.22 3.96 5 2 35.46/ 35.46
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.842267 2
2 29.675221 2
3 27.223493 2
$$
SET #1 of 17 TRIAL #9 of 47
---------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5673
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.3413 (4.59)
Highest Score (Z-score): 37.4024 (4.37)
Lowest Score (Z-score): -1.60834 (-4.13)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.193 0.543 0.563 37.4502 4.38
2 0.478 0.140 0.316 37.1354 4.31
3 0.627 0.922 0.992 36.6683 4.21
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.450222
2 37.135448
3 36.668292
4 35.271701
5 35.247326
6 34.487505
7 34.427026
8 34.157880
9 34.113568
10 34.095716
11 33.929508
12 33.880511
13 33.771535
14 33.735903
15 33.312222
16 33.302412
17 33.235544
18 33.224808
19 33.198042
20 33.006671
21 32.999886
22 32.998047
23 32.997484
24 32.813546
25 32.701952
26 32.679747
27 32.647304
28 32.633732
29 32.597487
30 32.461244
31 32.378693
32 32.375017
33 32.320479
34 32.174720
35 32.149549
36 32.098159
37 32.035242
38 32.002986
39 31.995356
40 31.977125
41 31.970396
42 31.940967
43 31.916222
44 31.824736
45 31.822026
46 31.807645
47 31.799979
48 31.796256
49 31.789924
50 31.739578
51 31.712616
52 31.690050
53 31.627945
54 31.561811
55 31.513819
56 31.508434
57 31.498972
58 31.492148
59 31.431530
60 31.427978
61 31.424935
62 31.423379
63 31.389358
64 31.346189
65 31.253701
66 31.157257
67 31.083512
68 31.049610
69 30.997554
70 30.953076
71 30.923554
72 30.916165
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #9 of 47
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #9 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.193 0.543 0.563 +28.94 4.38 0 1 37.45/ 37.45
2 2 0.478 0.140 0.316 +28.23 4.31 13 1 37.14/ 37.14
3 3 0.627 0.922 0.992 +27.79 4.21 12 1 36.67/ 36.67
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.938179 1
2 28.230484 1
3 27.791662 1
$$
SET #1 of 17 TRIAL #10 of 47
----------------------------
Search Euler = 280.4 97.0 146.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3928
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.544 (4.82)
Highest Score (Z-score): 41.4844 (5.17)
Lowest Score (Z-score): -3.23978 (-4.10)
Finding symmetry equivalents...
Done
916 unique interpolated peaks in FTF
Storing points...
Done
916 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 9 sites over 67.5% of top
9 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.756 0.922 0.996 41.7381 5.22
2 0.756 0.922 0.996 41.6767 5.21
3 0.019 0.057 0.324 37.6090 4.37
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.738058
2 41.676679
3 37.609016
4 34.331235
5 34.318541
6 34.311096
7 34.274858
8 34.274319
9 34.134075
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #10 of 47
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #10 of 47
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.756 0.922 0.996 +32.38 5.21 0 2 41.68/ 41.74
2 3 0.019 0.057 0.324 +28.06 4.37 9 1 37.61/ 37.61
3 5 0.515 0.684 0.015 +25.93 3.69 5 4 34.32/ 34.33
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.381497 2
2 28.063353 1
3 25.934705 4
$$
SET #1 of 17 TRIAL #11 of 47
----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5253
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4686 (4.55)
Highest Score (Z-score): 41.1435 (5.20)
Lowest Score (Z-score): -0.53889 (-3.96)
Finding symmetry equivalents...
Done
1005 unique interpolated peaks in FTF
Storing points...
Done
1005 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.450 0.131 0.306 41.2850 5.23
2 0.169 0.545 0.570 37.1277 4.32
3 0.178 0.527 0.559 36.4055 4.16
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.284956
2 37.127673
3 36.405523
4 36.278905
5 35.646253
6 35.645683
7 34.794766
8 34.734414
9 34.705058
10 34.704511
11 34.354841
12 34.348407
13 33.851774
14 33.846131
15 33.810887
16 33.629326
17 33.609387
18 33.601652
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #11 of 47
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #11 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.450 0.131 0.306 +32.67 5.23 0 1 41.28/ 41.28
2 2 0.169 0.545 0.570 +27.71 4.32 13 1 37.13/ 37.13
3 5 0.702 0.360 0.299 +27.56 3.99 5 2 35.65/ 35.65
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.670715 1
2 27.705139 1
3 27.558001 2
$$
SET #1 of 17 TRIAL #12 of 47
----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.7534
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6737 (4.90)
Highest Score (Z-score): 40.5691 (4.87)
Lowest Score (Z-score): -3.76427 (-4.17)
Finding symmetry equivalents...
Done
851 unique interpolated peaks in FTF
Storing points...
Done
851 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.731 0.905 0.991 40.6519 4.89
2 0.730 0.905 0.991 40.6309 4.89
3 0.517 0.026 0.112 38.7582 4.51
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.651882
2 40.630875
3 38.758198
4 38.327696
5 37.007054
6 36.364612
7 36.209606
8 34.874130
9 34.871650
10 34.778057
11 34.027590
12 34.005472
13 34.000317
14 33.868334
15 33.826838
16 33.806701
17 33.797341
18 33.778944
19 33.735250
20 33.687177
21 33.511743
22 33.507451
23 33.369218
24 33.125303
25 33.029994
26 33.020271
27 33.001525
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #12 of 47
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #12 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.730 0.905 0.991 +30.33 4.89 0 2 40.63/ 40.65
2 3 0.517 0.026 0.112 +29.64 4.51 7 2 38.76/ 38.76
3 7 0.498 0.684 0.994 +27.82 3.99 5 1 36.21/ 36.21
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.327851 2
2 29.643122 2
3 27.824790 1
$$
SET #1 of 17 TRIAL #13 of 47
----------------------------
Search Euler = 97.8 63.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3536
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0473 (4.66)
Highest Score (Z-score): 38.3477 (4.57)
Lowest Score (Z-score): -0.589837 (-3.78)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.303 0.708 0.063 38.4522 4.59
2 0.303 0.706 0.062 38.4185 4.58
3 0.294 0.162 0.153 38.3161 4.56
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.452188
2 38.418530
3 38.316137
4 38.286404
5 37.114341
6 36.815596
7 36.597213
8 36.342070
9 36.320034
10 35.592675
11 35.239989
12 34.808286
13 34.282611
14 34.277196
15 33.313767
16 33.199706
17 33.199133
18 33.035421
19 33.033753
20 33.016932
21 32.969688
22 32.843549
23 32.789545
24 32.566573
25 32.500324
26 32.145734
27 32.047266
28 32.029549
29 32.027989
30 31.936640
31 31.863294
32 31.735144
33 31.709175
34 31.677494
35 31.672307
36 31.591131
37 31.520759
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #13 of 47
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #13 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.293 0.161 0.153 +29.77 4.55 0 2 38.29/ 38.32
2 2 0.303 0.706 0.062 +29.23 4.58 9 2 38.42/ 38.45
3 5 0.817 0.712 0.048 +28.31 4.30 9 3 37.11/ 37.11
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.765340 2
2 29.230455 2
3 28.306339 3
$$
SET #1 of 17 TRIAL #14 of 47
----------------------------
Search Euler = 273.3 88.9 142.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6844
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.2911 (4.87)
Highest Score (Z-score): 43.8509 (5.66)
Lowest Score (Z-score): -0.641983 (-3.48)
Finding symmetry equivalents...
Done
860 unique interpolated peaks in FTF
Storing points...
Done
860 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.736 0.907 0.995 44.0247 5.70
2 0.503 0.688 0.996 37.1376 4.28
3 0.503 0.688 0.995 37.1248 4.28
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 44.024668
2 37.137643
3 37.124753
4 36.548275
5 35.386597
6 35.372642
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #14 of 47
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #14 of 47
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.736 0.907 0.995 +33.98 5.70 0 1 44.02/ 44.02
2 3 0.503 0.688 0.995 +28.33 4.28 5 2 37.12/ 37.14
3 4 0.527 0.024 0.123 +26.86 4.16 7 1 36.55/ 36.55
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 33.975732 1
2 28.334660 2
3 26.857010 1
$$
SET #1 of 17 TRIAL #15 of 47
----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8551
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9673 (4.54)
Highest Score (Z-score): 37.4209 (4.50)
Lowest Score (Z-score): -0.491432 (-3.84)
Finding symmetry equivalents...
Done
1070 unique interpolated peaks in FTF
Storing points...
Done
1070 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.176 0.534 0.564 37.4890 4.52
2 0.178 0.521 0.556 37.0674 4.43
3 0.207 0.741 0.085 36.2458 4.24
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.489046
2 37.067448
3 36.245775
4 35.725665
5 35.688087
6 35.681838
7 34.942624
8 34.692736
9 34.522735
10 34.440875
11 34.321510
12 34.111526
13 34.025037
14 33.767184
15 33.684916
16 33.656036
17 33.522355
18 33.518522
19 33.454575
20 33.011333
21 32.846037
22 32.640263
23 32.123156
24 31.986315
25 31.973661
26 31.972567
27 31.926189
28 31.853767
29 31.834200
30 31.805126
31 31.651580
32 31.642817
33 31.571727
34 31.533559
35 31.532757
36 31.375556
37 31.339485
38 31.328907
39 31.313526
40 31.203067
41 31.186996
42 31.168040
43 31.161342
44 31.073834
45 31.020930
46 31.018890
47 30.993287
48 30.986977
49 30.971006
50 30.964064
51 30.893086
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #15 of 47
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #15 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.176 0.534 0.564 +29.05 4.52 0 2 37.49/ 37.49
2 6 0.703 0.339 0.295 +27.42 4.12 10 2 35.68/ 35.69
3 4 0.461 0.123 0.307 +27.07 4.13 13 1 35.73/ 35.73
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.045683 2
2 27.423849 2
3 27.069421 1
$$
SET #1 of 17 TRIAL #16 of 47
----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3218
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4408 (4.83)
Highest Score (Z-score): 37.2524 (4.31)
Lowest Score (Z-score): -2.32207 (-3.88)
Finding symmetry equivalents...
Done
878 unique interpolated peaks in FTF
Storing points...
Done
878 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.259 0.982 0.430 37.3394 4.32
2 0.259 0.982 0.430 37.3253 4.32
3 0.987 0.013 0.397 35.5467 3.95
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.339355
2 37.325253
3 35.546704
4 35.542709
5 35.510501
6 35.478562
7 35.455621
8 34.983203
9 34.641035
10 34.525227
11 33.964158
12 33.910658
13 33.679711
14 33.678603
15 33.468957
16 33.412780
17 33.231699
18 33.201373
19 32.929090
20 32.837914
21 32.814828
22 32.793337
23 32.743483
24 32.722311
25 32.594963
26 32.590980
27 32.543222
28 32.522229
29 32.493681
30 32.378580
31 32.340664
32 32.298381
33 32.084075
34 32.012614
35 31.901118
36 31.896423
37 31.882623
38 31.882571
39 31.879711
40 31.830339
41 31.817458
42 31.766696
43 31.668153
44 31.632449
45 31.568436
46 31.550099
47 31.483708
48 31.440179
49 31.218181
50 31.183946
51 31.059530
52 31.038358
53 31.029988
54 31.006229
55 30.953320
56 30.705789
57 30.702630
58 30.698052
59 30.691811
60 30.674482
61 30.654032
62 30.627412
63 30.606371
64 30.591489
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #16 of 47
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #16 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.958 0.658 0.107 +27.09 3.95 0 1 35.51/ 35.51
2 1 0.259 0.982 0.430 +27.06 4.32 9 2 37.34/ 37.34
3 4 0.986 0.013 0.396 +26.28 3.95 9 2 35.54/ 35.55
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.085779 1
2 27.058746 2
3 26.284613 2
$$
SET #1 of 17 TRIAL #17 of 47
----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5484
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5714 (4.61)
Highest Score (Z-score): 37.8451 (4.61)
Lowest Score (Z-score): -1.30364 (-3.88)
Finding symmetry equivalents...
Done
983 unique interpolated peaks in FTF
Storing points...
Done
983 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.186 0.529 0.559 38.0362 4.65
2 0.477 0.135 0.315 36.8284 4.39
3 0.218 0.744 0.081 35.0987 4.02
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.036248
2 36.828443
3 35.098717
4 34.154803
5 33.806334
6 33.742084
7 33.611378
8 33.549467
9 33.545344
10 33.429290
11 33.300686
12 33.151062
13 32.944226
14 32.834665
15 32.830595
16 32.705929
17 32.686770
18 32.356244
19 32.200566
20 31.956182
21 31.953292
22 31.914959
23 31.711350
24 31.559353
25 31.550748
26 31.549585
27 31.528783
28 31.460164
29 31.399961
30 31.385180
31 31.366694
32 31.324313
33 31.215214
34 31.211327
35 31.210189
36 31.195961
37 31.193982
38 31.187994
39 31.179624
40 31.173009
41 31.159722
42 31.154760
43 31.143362
44 31.135912
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #17 of 47
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #17 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.186 0.529 0.559 +29.45 4.65 0 1 38.04/ 38.04
2 2 0.477 0.135 0.315 +27.92 4.39 13 1 36.83/ 36.83
3 6 0.198 0.150 0.302 +25.45 3.72 9 4 33.74/ 33.81
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.447635 1
2 27.923586 1
3 25.449340 4
$$
SET #1 of 17 TRIAL #18 of 47
----------------------------
Search Euler = 277.6 101.4 149.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5445
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3107 (4.68)
Highest Score (Z-score): 39.5936 (4.97)
Lowest Score (Z-score): -1.63635 (-3.83)
Finding symmetry equivalents...
Done
939 unique interpolated peaks in FTF
Storing points...
Done
939 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.756 0.924 0.997 39.7383 5.00
2 0.755 0.923 0.997 39.6921 4.99
3 0.734 0.219 0.191 37.0885 4.44
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.738309
2 39.692079
3 37.088478
4 36.490766
5 33.110852
6 33.097811
7 33.014758
8 32.992009
9 32.837399
10 32.809512
11 32.647850
12 32.565496
13 32.221399
14 32.159889
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #18 of 47
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #18 of 47
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.755 0.923 0.997 +30.67 4.99 0 2 39.69/ 39.74
2 3 0.734 0.219 0.191 +28.07 4.44 7 1 37.09/ 37.09
3 4 0.025 0.065 0.324 +27.39 4.31 9 1 36.49/ 36.49
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.671713 2
2 28.073417 1
3 27.394761 1
$$
SET #1 of 17 TRIAL #19 of 47
----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4289
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7911 (4.88)
Highest Score (Z-score): 38.1218 (4.57)
Lowest Score (Z-score): -3.05559 (-3.86)
Finding symmetry equivalents...
Done
937 unique interpolated peaks in FTF
Storing points...
Done
937 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.666 0.037 0.526 38.3562 4.62
2 0.666 0.036 0.526 38.3455 4.62
3 0.548 0.075 0.055 36.1882 4.18
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.356207
2 38.345490
3 36.188204
4 36.157646
5 35.378480
6 35.356406
7 34.516827
8 34.489754
9 34.448277
10 34.446556
11 34.428746
12 34.419243
13 34.361751
14 34.359644
15 34.359405
16 33.964567
17 33.639920
18 33.564526
19 33.563124
20 33.531068
21 33.342616
22 33.339925
23 33.286679
24 33.041123
25 32.598911
26 31.948070
27 31.947773
28 31.926860
29 31.614600
30 31.591519
31 31.591145
32 31.554511
33 31.542466
34 31.497315
35 31.456998
36 31.363892
37 31.363310
38 31.341999
39 31.331503
40 31.286360
41 31.275227
42 31.270321
43 31.188950
44 31.097499
45 31.067903
46 31.030688
47 31.025549
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #19 of 47
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #19 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.666 0.037 0.526 +27.87 4.62 0 2 38.36/ 38.36
2 3 0.548 0.075 0.055 +26.48 4.18 13 2 36.19/ 36.19
3 5 0.555 0.792 0.040 +26.23 4.01 13 3 35.38/ 35.38
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.874739 2
2 26.475057 2
3 26.225535 3
$$
SET #1 of 17 TRIAL #20 of 47
----------------------------
Search Euler = 275.7 92.4 145.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4689
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8852 (4.79)
Highest Score (Z-score): 43.3971 (5.75)
Lowest Score (Z-score): -2.33204 (-3.81)
Finding symmetry equivalents...
Done
818 unique interpolated peaks in FTF
Storing points...
Done
818 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 4 sites over 67.5% of top
4 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.743 0.911 0.996 43.6371 5.80
2 0.742 0.910 0.996 43.5716 5.79
3 0.507 0.689 0.999 36.2454 4.25
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 43.637116
2 43.571557
3 36.245394
4 35.726799
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #20 of 47
0% 100%
|==| DONE
Top 4 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #20 of 47
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 3 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.742 0.910 0.996 +34.13 5.79 0 2 43.57/ 43.64
2 3 0.507 0.689 0.999 +27.34 4.25 5 1 36.25/ 36.25
3 4 0.009 0.047 0.318 +25.97 4.15 9 1 35.73/ 35.73
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 34.130132 2
2 27.339591 1
3 25.970403 1
$$
SET #1 of 17 TRIAL #21 of 47
----------------------------
Search Euler = 261.2 113.1 312.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.285
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4882 (4.60)
Highest Score (Z-score): 34.7144 (3.96)
Lowest Score (Z-score): -4.55999 (-4.58)
Finding symmetry equivalents...
Done
907 unique interpolated peaks in FTF
Storing points...
Done
907 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.374 0.907 0.975 34.8475 3.99
2 0.369 0.901 0.029 34.1710 3.85
3 0.671 0.161 0.023 33.7133 3.75
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.847544
2 34.171027
3 33.713294
4 33.701562
5 33.317363
6 32.847387
7 32.696520
8 32.270100
9 32.103728
10 32.072099
11 32.067331
12 31.918656
13 31.910614
14 31.874194
15 31.844174
16 31.782830
17 31.766813
18 31.750076
19 31.734226
20 31.626151
21 31.563277
22 31.439336
23 31.435703
24 31.284309
25 31.268338
26 31.265157
27 31.143654
28 31.128670
29 30.979206
30 30.890542
31 30.798831
32 30.795837
33 30.767662
34 30.692362
35 30.653246
36 30.652407
37 30.636594
38 30.635037
39 30.585079
40 30.575013
41 30.549283
42 30.541742
43 30.477727
44 30.419655
45 30.396525
46 30.387492
47 30.265973
48 30.220098
49 30.213981
50 30.137021
51 30.061435
52 30.033954
53 30.026304
54 29.870001
55 29.857903
56 29.698440
57 29.612491
58 29.588642
59 29.587225
60 29.487438
61 29.402200
62 29.394945
63 29.362882
64 29.340274
65 29.328232
66 29.296733
67 29.187436
68 29.176320
69 29.173799
70 29.152047
71 29.015709
72 28.988416
73 28.980514
74 28.973065
75 28.971582
76 28.970808
77 28.969754
78 28.934484
79 28.927596
80 28.883096
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #21 of 47
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #21 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.374 0.907 0.975 +26.80 3.99 0 1 34.85/ 34.85
2 4 0.673 0.162 0.023 +24.74 3.74 6 2 33.70/ 33.71
3 5 0.604 0.240 0.230 +24.66 3.66 8 1 33.32/ 33.32
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.799495 1
2 24.736154 2
3 24.655522 1
$$
SET #1 of 17 TRIAL #22 of 47
----------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0686
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0915 (4.70)
Highest Score (Z-score): 39.5414 (4.99)
Lowest Score (Z-score): -1.98479 (-3.85)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.568 0.987 0.038 39.7857 5.05
2 0.569 0.988 0.038 39.7500 5.04
3 0.097 0.128 0.334 34.9494 4.02
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.785679
2 39.749998
3 34.949416
4 34.622932
5 34.608684
6 34.466232
7 34.254963
8 34.163579
9 33.439238
10 33.427633
11 33.102222
12 32.667549
13 32.270473
14 32.159804
15 32.116793
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #22 of 47
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #22 of 47
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.568 0.987 0.038 +29.13 5.05 0 2 39.79/ 39.79
2 6 0.859 0.514 0.050 +26.19 3.91 10 1 34.47/ 34.47
3 3 0.097 0.128 0.334 +25.67 4.02 12 2 34.95/ 34.95
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.134629 2
2 26.187936 1
3 25.667008 2
$$
SET #1 of 17 TRIAL #23 of 47
----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8015
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1484 (4.88)
Highest Score (Z-score): 36.6013 (4.19)
Lowest Score (Z-score): -3.36837 (-4.00)
Finding symmetry equivalents...
Done
1038 unique interpolated peaks in FTF
Storing points...
Done
1038 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.289 0.258 0.112 36.7318 4.22
2 0.512 0.614 0.980 35.7494 4.02
3 0.731 0.243 0.182 34.9414 3.85
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.731840
2 35.749394
3 34.941385
4 34.924449
5 34.499965
6 34.486608
7 34.309423
8 34.235004
9 34.231186
10 34.230864
11 34.222144
12 34.203105
13 34.044844
14 34.015184
15 34.006387
16 33.954074
17 33.906956
18 33.888408
19 33.762567
20 33.522917
21 33.509780
22 33.464948
23 33.006622
24 32.995780
25 32.831241
26 32.702131
27 32.582163
28 32.538651
29 32.366272
30 32.338529
31 32.315600
32 32.088301
33 31.937611
34 31.910723
35 31.708964
36 31.675545
37 31.544433
38 31.438374
39 31.414811
40 31.407620
41 31.404745
42 31.349708
43 31.346669
44 31.325486
45 31.109613
46 30.946126
47 30.869776
48 30.848165
49 30.649791
50 30.624844
51 30.580050
52 30.576231
53 30.557981
54 30.465347
55 30.456126
56 30.427761
57 30.337407
58 30.333007
59 30.270499
60 30.197152
61 30.196900
62 30.195379
63 30.192770
64 30.178276
65 30.126283
66 30.089928
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #23 of 47
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #23 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.289 0.258 0.112 +26.77 4.22 0 1 36.73/ 36.73
2 2 0.512 0.614 0.980 +25.57 4.02 8 1 35.75/ 35.75
3 6 0.485 0.215 0.231 +24.89 3.76 5 2 34.49/ 34.50
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.767997 1
2 25.565093 1
3 24.889709 2
$$
SET #1 of 17 TRIAL #24 of 47
----------------------------
Search Euler = 81.7 77.8 320.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6052
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1801 (4.57)
Highest Score (Z-score): 37.8321 (4.74)
Lowest Score (Z-score): -3.03647 (-4.21)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.464 0.141 0.312 37.9787 4.77
2 0.194 0.564 0.569 35.7025 4.28
3 0.193 0.563 0.570 35.6883 4.27
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.978716
2 35.702525
3 35.688274
4 34.673399
5 34.247113
6 33.943062
7 33.879450
8 33.735937
9 33.705771
10 33.478204
11 33.131626
12 33.110750
13 33.038463
14 33.031742
15 32.649889
16 32.638066
17 32.330752
18 32.295236
19 32.262562
20 31.826020
21 31.692772
22 31.637452
23 31.605409
24 31.564367
25 31.528586
26 31.510311
27 31.481411
28 31.360706
29 31.349743
30 31.235182
31 31.220617
32 31.198191
33 31.164540
34 31.154211
35 31.130793
36 31.098717
37 31.000919
38 30.999822
39 30.984912
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #24 of 47
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #24 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.464 0.141 0.312 +29.97 4.77 0 1 37.98/ 37.98
2 4 0.919 0.990 0.978 +27.64 4.05 12 1 34.67/ 34.67
3 2 0.194 0.564 0.569 +26.90 4.28 13 2 35.70/ 35.70
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.966036 1
2 27.635407 1
3 26.901513 2
$$
SET #1 of 17 TRIAL #25 of 47
----------------------------
Search Euler = 92.3 75.4 316.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4496
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.013 (4.62)
Highest Score (Z-score): 40.7415 (5.36)
Lowest Score (Z-score): -1.86002 (-3.87)
Finding symmetry equivalents...
Done
1114 unique interpolated peaks in FTF
Storing points...
Done
1114 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 11 sites over 67.5% of top
11 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.452 0.135 0.309 40.8197 5.37
2 0.170 0.553 0.574 36.3578 4.41
3 0.655 0.996 0.016 35.4829 4.22
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.819693
2 36.357812
3 35.482873
4 35.461367
5 34.994501
6 34.969332
7 34.961236
8 34.854101
9 34.589221
10 34.471531
11 33.583896
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #25 of 47
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #25 of 47
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.452 0.135 0.309 +32.50 5.37 0 1 40.82/ 40.82
2 5 0.566 0.810 0.410 +26.55 4.11 9 2 34.99/ 34.99
3 2 0.170 0.553 0.574 +26.50 4.41 13 1 36.36/ 36.36
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.496714 1
2 26.547905 2
3 26.499949 1
$$
SET #1 of 17 TRIAL #26 of 47
----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9245
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0448 (4.78)
Highest Score (Z-score): 38.0154 (4.59)
Lowest Score (Z-score): -2.86915 (-3.95)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.371 0.902 0.965 38.0780 4.61
2 0.372 0.903 0.965 38.0262 4.59
3 0.254 0.965 0.432 37.7998 4.55
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.077960
2 38.026170
3 37.799796
4 37.765778
5 37.186097
6 35.252069
7 35.078745
8 35.064727
9 34.830726
10 34.162670
11 34.080211
12 33.202892
13 32.983988
14 32.979814
15 32.963162
16 32.926060
17 32.925882
18 32.901872
19 32.745023
20 32.685017
21 32.635421
22 32.595737
23 32.287930
24 31.942753
25 31.907560
26 31.759446
27 31.752119
28 31.719947
29 31.695306
30 31.675463
31 31.612921
32 31.551630
33 31.442907
34 31.430576
35 31.296644
36 31.284473
37 31.258807
38 31.241350
39 31.220477
40 31.158824
41 31.032601
42 31.007721
43 30.921574
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #26 of 47
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #26 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.254 0.965 0.432 +27.17 4.55 0 3 37.80/ 37.80
2 1 0.371 0.902 0.965 +27.11 4.61 13 2 38.08/ 38.08
3 7 0.959 0.638 0.109 +26.09 3.98 9 2 35.08/ 35.08
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.174065 3
2 27.113645 2
3 26.093239 2
$$
SET #1 of 17 TRIAL #27 of 47
----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2776
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4371 (4.83)
Highest Score (Z-score): 38.3272 (4.74)
Lowest Score (Z-score): -4.20137 (-4.07)
Finding symmetry equivalents...
Done
980 unique interpolated peaks in FTF
Storing points...
Done
980 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.091 0.111 0.329 38.5507 4.79
2 0.093 0.113 0.329 38.5371 4.78
3 0.561 0.985 0.052 37.8974 4.65
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.550735
2 38.537060
3 37.897402
4 37.869515
5 36.707850
6 34.745227
7 34.356159
8 34.335501
9 33.573827
10 33.498691
11 33.474068
12 33.451181
13 33.168033
14 32.968432
15 32.486031
16 32.477559
17 32.440374
18 32.387953
19 32.385869
20 32.271260
21 31.915678
22 31.840628
23 31.504819
24 31.135860
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #27 of 47
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #27 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.093 0.113 0.329 +28.91 4.78 0 2 38.54/ 38.55
2 4 0.560 0.983 0.052 +27.33 4.65 12 3 37.87/ 37.90
3 6 0.154 0.040 0.475 +25.38 4.00 5 1 34.75/ 34.75
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.913310 2
2 27.331970 3
3 25.377292 1
$$
SET #1 of 17 TRIAL #28 of 47
----------------------------
Search Euler = 256.3 108.5 322.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7142
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1001 (4.53)
Highest Score (Z-score): 35.6296 (4.32)
Lowest Score (Z-score): -0.814289 (-3.74)
Finding symmetry equivalents...
Done
924 unique interpolated peaks in FTF
Storing points...
Done
924 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.069 0.019 0.580 35.7909 4.35
2 0.123 0.728 0.051 34.7344 4.12
3 0.123 0.727 0.050 34.6994 4.11
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.790914
2 34.734369
3 34.699450
4 34.189096
5 34.152170
6 34.129276
7 33.705578
8 32.806428
9 32.692595
10 32.498729
11 32.462522
12 32.365229
13 32.360103
14 32.279131
15 32.277553
16 32.174584
17 32.026026
18 31.871563
19 31.797872
20 31.762396
21 31.691879
22 31.663103
23 31.445689
24 31.387708
25 31.384077
26 31.120940
27 31.107064
28 31.023570
29 30.922320
30 30.916823
31 30.905526
32 30.893566
33 30.887811
34 30.663651
35 30.654324
36 30.618403
37 30.614705
38 30.607177
39 30.589163
40 30.562819
41 30.534126
42 30.509009
43 30.480353
44 30.478993
45 30.455323
46 30.307446
47 30.233062
48 30.155194
49 30.139658
50 30.084141
51 30.057817
52 30.044686
53 29.957189
54 29.795317
55 29.780246
56 29.744404
57 29.728444
58 29.580923
59 29.558643
60 29.555364
61 29.550665
62 29.468086
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #28 of 47
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #28 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.123 0.728 0.051 +26.60 4.12 0 2 34.73/ 34.73
2 1 0.069 0.019 0.580 +26.25 4.35 15 1 35.79/ 35.79
3 6 0.625 0.858 0.950 +26.13 3.98 10 3 34.13/ 34.15
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.601800 2
2 26.249982 1
3 26.126394 3
$$
SET #1 of 17 TRIAL #29 of 47
----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 29.0439
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3166 (5.29)
Highest Score (Z-score): 37.9098 (4.46)
Lowest Score (Z-score): -7.6244 (-4.15)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.122 0.963 0.558 38.0344 4.49
2 0.123 0.964 0.559 38.0030 4.48
3 0.105 0.948 0.550 36.8186 4.26
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.034400
2 38.002967
3 36.818639
4 36.314780
5 36.292500
6 35.051479
7 34.645807
8 34.641315
9 34.545299
10 34.479946
11 34.447859
12 33.563840
13 33.531715
14 33.517403
15 33.371980
16 33.285953
17 32.961639
18 32.724086
19 32.228792
20 32.167615
21 32.144755
22 32.038056
23 31.973295
24 31.949318
25 31.939511
26 31.932889
27 31.789140
28 31.567211
29 31.559870
30 31.541804
31 31.541220
32 31.426735
33 31.239690
34 31.209336
35 31.178754
36 31.164414
37 31.151374
38 31.146781
39 31.103202
40 31.070670
41 30.971195
42 30.766475
43 30.762585
44 30.645954
45 30.640700
46 30.631819
47 30.479669
48 30.465855
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #29 of 47
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #29 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.141 0.495 0.041 +27.92 4.16 0 2 36.31/ 36.31
2 1 0.122 0.963 0.558 +25.85 4.49 15 3 38.03/ 38.03
3 8 0.856 0.973 0.577 +23.98 3.84 13 1 34.64/ 34.64
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.924757 2
2 25.853913 3
3 23.983282 1
$$
SET #1 of 17 TRIAL #30 of 47
----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1056
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7999 (4.72)
Highest Score (Z-score): 37.4906 (4.59)
Lowest Score (Z-score): -2.60381 (-3.90)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.571 0.986 0.050 37.6238 4.62
2 0.556 0.282 0.174 35.0073 4.07
3 0.092 0.109 0.327 34.5565 3.97
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.623769
2 35.007264
3 34.556518
4 34.511330
5 34.395894
6 34.378632
7 34.122995
8 33.824867
9 33.809440
10 33.500583
11 33.494482
12 32.966007
13 32.936699
14 32.472862
15 32.421946
16 32.389047
17 32.351218
18 32.319896
19 32.165992
20 32.158424
21 32.006882
22 31.861254
23 31.803199
24 31.738951
25 31.700013
26 31.673263
27 31.669618
28 31.668819
29 31.325274
30 31.312485
31 31.309481
32 31.063887
33 31.030328
34 31.010198
35 30.994232
36 30.978949
37 30.804846
38 30.739203
39 30.731251
40 30.661783
41 30.656539
42 30.613722
43 30.555765
44 30.554667
45 30.552107
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #30 of 47
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #30 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.571 0.986 0.050 +26.90 4.62 0 1 37.62/ 37.62
2 5 0.868 0.515 0.049 +26.12 3.94 10 1 34.40/ 34.40
3 2 0.556 0.282 0.174 +25.30 4.07 7 2 35.01/ 35.01
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.895729 1
2 26.118433 1
3 25.298215 2
$$
SET #1 of 17 TRIAL #31 of 47
----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.991
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.569 (4.77)
Highest Score (Z-score): 36.5127 (4.39)
Lowest Score (Z-score): -3.54019 (-4.01)
Finding symmetry equivalents...
Done
856 unique interpolated peaks in FTF
Storing points...
Done
856 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.808 0.710 0.050 36.6215 4.41
2 0.807 0.709 0.049 36.6197 4.41
3 0.325 0.160 0.018 35.7106 4.22
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.621453
2 36.619721
3 35.710585
4 35.706579
5 34.889223
6 34.864410
7 34.445247
8 34.307648
9 34.292002
10 34.282042
11 34.217956
12 34.104153
13 34.076295
14 34.068704
15 34.068422
16 33.859964
17 32.758271
18 32.690500
19 32.667582
20 31.889018
21 31.878052
22 31.633871
23 31.249792
24 31.242199
25 31.175972
26 31.099840
27 30.895979
28 30.868000
29 30.805858
30 30.786779
31 30.781180
32 30.779030
33 30.694428
34 30.670638
35 30.664126
36 30.573181
37 30.544339
38 30.437687
39 30.396667
40 30.364842
41 30.348015
42 30.066024
43 30.059796
44 30.035822
45 30.032863
46 30.031915
47 30.020967
48 30.001973
49 29.988289
50 29.916224
51 29.909405
52 29.851726
53 29.785901
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #31 of 47
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #31 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.807 0.709 0.049 +27.54 4.41 0 2 36.62/ 36.62
2 4 0.324 0.160 0.018 +27.44 4.22 11 2 35.71/ 35.71
3 14 0.554 0.789 0.034 +26.28 3.88 6 2 34.07/ 34.07
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.536093 2
2 27.437165 2
3 26.276495 2
$$
SET #1 of 17 TRIAL #32 of 47
----------------------------
Search Euler = 157.8 2.7 77.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1703
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0252 (4.73)
Highest Score (Z-score): 34.8625 (3.98)
Lowest Score (Z-score): -4.06994 (-4.25)
Finding symmetry equivalents...
Done
1023 unique interpolated peaks in FTF
Storing points...
Done
1023 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.885 0.549 0.953 35.0283 4.02
2 0.324 0.058 0.179 34.6033 3.93
3 0.329 0.025 0.027 33.9856 3.80
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.028280
2 34.603344
3 33.985593
4 33.915452
5 33.885122
6 33.637995
7 33.523772
8 33.452996
9 33.298581
10 33.269332
11 32.800090
12 32.794372
13 32.762912
14 32.470842
15 32.356088
16 32.354648
17 32.341991
18 32.245738
19 32.196333
20 31.844213
21 31.823005
22 31.793461
23 31.398940
24 31.353965
25 31.342478
26 31.330284
27 31.321997
28 31.308884
29 31.203427
30 30.980559
31 30.969181
32 30.928187
33 30.913560
34 30.871363
35 30.578825
36 30.578567
37 30.536478
38 30.529795
39 30.489777
40 30.467722
41 30.465606
42 30.443096
43 30.437474
44 30.400654
45 30.307479
46 30.217044
47 30.154982
48 30.055419
49 30.017772
50 30.004885
51 30.001812
52 30.001391
53 29.987128
54 29.959377
55 29.955348
56 29.928351
57 29.917511
58 29.883066
59 29.752600
60 29.717639
61 29.644402
62 29.643852
63 29.625649
64 29.581555
65 29.578503
66 29.517435
67 29.344271
68 29.324677
69 29.305235
70 29.300871
71 29.299126
72 29.293250
73 29.291400
74 29.252200
75 29.245959
76 29.239616
77 29.236582
78 29.212039
79 29.141083
80 29.108497
81 29.073109
82 29.027875
83 29.005756
84 28.901147
85 28.879305
86 28.866798
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #32 of 47
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #32 of 47
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.324 0.058 0.179 +25.83 3.93 0 1 34.60/ 34.60
2 1 0.885 0.549 0.953 +25.28 4.02 10 1 35.03/ 35.03
3 3 0.329 0.025 0.027 +24.92 3.80 4 3 33.99/ 33.99
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.829330 1
2 25.279965 1
3 24.921019 3
$$
SET #1 of 17 TRIAL #33 of 47
----------------------------
Search Euler = 78.6 78.4 329.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7433
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3221 (4.73)
Highest Score (Z-score): 37.4788 (4.69)
Lowest Score (Z-score): -3.01406 (-3.88)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.628 0.919 0.990 37.4971 4.69
2 0.734 0.529 0.023 33.1183 3.76
3 0.735 0.530 0.024 33.1120 3.76
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.497082
2 33.118311
3 33.111965
4 33.055161
5 32.657639
6 32.535447
7 32.339412
8 32.334880
9 32.301247
10 32.248820
11 32.160302
12 32.086478
13 32.064168
14 32.027567
15 31.978609
16 31.843304
17 31.818591
18 31.788418
19 31.743818
20 31.732237
21 31.568716
22 31.568126
23 31.330225
24 31.045007
25 31.015728
26 30.914015
27 30.880210
28 30.878838
29 30.743144
30 30.493672
31 30.481071
32 30.450814
33 30.427788
34 30.314021
35 30.293260
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #33 of 47
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #33 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.628 0.919 0.990 +28.46 4.69 0 1 37.50/ 37.50
2 2 0.734 0.529 0.023 +23.77 3.76 10 2 33.12/ 33.12
3 8 0.300 0.240 0.811 +23.60 3.60 12 2 32.33/ 32.34
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.457100 1
2 23.767340 2
3 23.597004 2
$$
SET #1 of 17 TRIAL #34 of 47
----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2605
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1756 (4.79)
Highest Score (Z-score): 40.3398 (5.25)
Lowest Score (Z-score): -2.80701 (-3.75)
Finding symmetry equivalents...
Done
902 unique interpolated peaks in FTF
Storing points...
Done
902 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.563 0.986 0.039 40.4805 5.28
2 0.562 0.984 0.040 40.4635 5.27
3 0.096 0.122 0.335 34.3660 4.00
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.480515
2 40.463543
3 34.366045
4 34.362122
5 34.003545
6 33.997137
7 33.722073
8 33.381403
9 33.365034
10 33.344470
11 32.941544
12 32.915047
13 32.781761
14 32.743689
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #34 of 47
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #34 of 47
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.562 0.984 0.040 +29.37 5.27 0 2 40.46/ 40.48
2 4 0.096 0.123 0.335 +24.77 4.00 12 2 34.36/ 34.37
3 7 0.152 0.044 0.478 +24.68 3.87 15 1 33.72/ 33.72
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.374329 2
2 24.768036 2
3 24.678359 1
$$
SET #1 of 17 TRIAL #35 of 47
----------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.7359
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8122 (5.30)
Highest Score (Z-score): 34.553 (3.91)
Lowest Score (Z-score): -7.27542 (-3.98)
Finding symmetry equivalents...
Done
828 unique interpolated peaks in FTF
Storing points...
Done
828 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 113 sites over 67.5% of top
113 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.830 0.477 0.567 34.5869 3.92
2 0.430 0.959 0.038 34.5854 3.92
3 0.431 0.960 0.037 34.5781 3.92
#SITES = 113: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.586931
2 34.585396
3 34.578076
4 34.503854
5 34.473341
6 34.426710
7 34.418262
8 34.415693
9 34.385976
10 34.280578
11 34.239702
12 34.141897
13 34.085602
14 33.557325
15 32.487164
16 32.465149
17 32.361789
18 32.317322
19 32.294258
20 32.221068
21 31.979419
22 31.944235
23 31.943162
24 31.840370
25 31.671298
26 31.657813
27 31.571995
28 31.371589
29 31.357362
30 31.334984
31 31.306928
32 31.299182
33 31.281491
34 31.232300
35 31.064977
36 30.858374
37 30.740192
38 30.425912
39 30.416120
40 30.130395
41 30.111705
42 30.068235
43 29.890428
44 29.856301
45 29.810454
46 29.803040
47 29.683486
48 29.617500
49 29.593020
50 29.565369
51 29.539057
52 29.517993
53 29.513414
54 29.484794
55 29.391272
56 29.322369
57 29.278765
58 29.204269
59 29.201072
60 29.196868
61 29.194343
62 29.186173
63 29.148098
64 29.126668
65 29.113171
66 29.088057
67 29.008852
68 29.003981
69 28.984839
70 28.927129
71 28.898927
72 28.818651
73 28.805168
74 28.787785
75 28.751230
76 28.749262
77 28.740343
78 28.646814
79 28.630385
80 28.589386
81 28.588653
82 28.486745
83 28.393683
84 28.335018
85 28.320541
86 28.315628
87 28.295571
88 28.269872
89 28.257636
90 28.251603
91 28.244587
92 28.218398
93 28.211828
94 28.192021
95 28.187969
96 28.119290
97 28.094692
98 28.083594
99 28.081899
100 28.074759
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #35 of 47
0% 100%
|==| DONE
Top 113 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #35 of 47
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 12 0.141 0.490 0.037 +25.74 3.84 0 1 34.14/ 34.14
2 1 0.830 0.477 0.567 +23.96 3.92 14 1 34.59/ 34.59
3 10 0.858 0.976 0.576 +23.43 3.86 13 1 34.28/ 34.28
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.739888 1
2 23.963179 1
3 23.434579 1
$$
SET #1 of 17 TRIAL #36 of 47
----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1206
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5459 (4.76)
Highest Score (Z-score): 35.0076 (4.09)
Lowest Score (Z-score): -6.34854 (-4.60)
Finding symmetry equivalents...
Done
1062 unique interpolated peaks in FTF
Storing points...
Done
1062 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.362 0.492 0.947 35.0177 4.09
2 0.626 0.161 0.074 34.5280 3.99
3 0.626 0.161 0.075 34.5138 3.98
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.017723
2 34.527996
3 34.513768
4 33.702275
5 32.747352
6 32.742407
7 32.642045
8 32.324742
9 32.076536
10 31.954393
11 31.908926
12 31.877832
13 31.729666
14 31.635309
15 31.619798
16 31.589700
17 31.431755
18 31.419813
19 31.217663
20 30.863465
21 30.857916
22 30.824819
23 30.730987
24 30.653755
25 30.523061
26 30.452989
27 30.425496
28 30.402682
29 30.387519
30 30.364317
31 30.340571
32 30.321706
33 30.314837
34 30.310223
35 30.158972
36 30.120133
37 30.113646
38 30.100985
39 30.022863
40 29.943270
41 29.907262
42 29.865406
43 29.719529
44 29.652010
45 29.553925
46 29.468136
47 29.427405
48 29.397889
49 29.390472
50 29.345173
51 29.232584
52 29.228160
53 29.225318
54 29.187405
55 29.170054
56 29.136784
57 29.095489
58 29.091868
59 29.079441
60 29.079144
61 29.044561
62 29.041832
63 29.039673
64 29.038144
65 29.009245
66 28.968524
67 28.952005
68 28.841005
69 28.832147
70 28.806917
71 28.803385
72 28.789552
73 28.781448
74 28.773690
75 28.752752
76 28.748915
77 28.739599
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #36 of 47
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #36 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.564 0.656 0.005 +26.02 3.81 0 1 33.70/ 33.70
2 3 0.626 0.161 0.075 +25.13 3.98 10 2 34.51/ 34.53
3 1 0.362 0.492 0.947 +24.84 4.09 4 1 35.02/ 35.02
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.021003 1
2 25.130803 2
3 24.841727 1
$$
SET #1 of 17 TRIAL #37 of 47
----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9791
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1205 (4.80)
Highest Score (Z-score): 39.4867 (5.08)
Lowest Score (Z-score): -7.53262 (-4.72)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.747 0.239 0.196 39.5268 5.09
2 0.748 0.239 0.197 39.4926 5.08
3 0.737 0.237 0.187 38.8789 4.95
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.526762
2 39.492595
3 38.878858
4 35.426901
5 35.421758
6 34.476338
7 34.400574
8 33.928118
9 33.912579
10 33.410375
11 33.400053
12 33.045667
13 33.001334
14 32.924578
15 32.789506
16 32.758732
17 32.715280
18 32.601654
19 32.318995
20 32.180009
21 32.178878
22 32.102585
23 32.058250
24 32.023441
25 31.774352
26 31.768052
27 31.748491
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #37 of 47
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #37 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.748 0.239 0.197 +29.05 5.08 0 3 39.49/ 39.53
2 5 0.054 0.110 0.335 +26.74 4.23 9 2 35.42/ 35.43
3 6 0.973 0.934 0.900 +25.48 4.04 12 2 34.48/ 34.48
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.051476 3
2 26.738156 2
3 25.482137 2
$$
SET #1 of 17 TRIAL #38 of 47
----------------------------
Search Euler = 243.2 4.9 352.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.61
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.55 (4.64)
Highest Score (Z-score): 34.8602 (4.16)
Lowest Score (Z-score): -3.67169 (-4.14)
Finding symmetry equivalents...
Done
1021 unique interpolated peaks in FTF
Storing points...
Done
1021 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.630 0.164 0.076 34.9241 4.18
2 0.561 0.933 0.019 33.5454 3.88
3 0.881 0.550 0.954 33.3294 3.83
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.924067
2 33.545424
3 33.329401
4 33.323073
5 32.940153
6 32.842468
7 32.553881
8 32.393394
9 32.355235
10 32.243805
11 32.116832
12 32.078709
13 32.061726
14 31.946694
15 31.583997
16 31.581950
17 31.479109
18 31.208459
19 31.092414
20 31.076587
21 31.019694
22 30.983780
23 30.914857
24 30.911716
25 30.870220
26 30.769081
27 30.712053
28 30.540773
29 30.525170
30 30.421284
31 30.315193
32 30.252272
33 30.233912
34 30.029286
35 29.885334
36 29.868212
37 29.861216
38 29.830141
39 29.770177
40 29.750889
41 29.600722
42 29.493323
43 29.479077
44 29.444649
45 29.443877
46 29.425726
47 29.421053
48 29.414652
49 29.195778
50 29.080780
51 29.072795
52 29.071960
53 29.062954
54 29.046296
55 29.043931
56 28.995049
57 28.975689
58 28.947732
59 28.925610
60 28.906248
61 28.890529
62 28.846100
63 28.845405
64 28.792100
65 28.763834
66 28.673073
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #38 of 47
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #38 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.630 0.164 0.076 +25.88 4.18 0 1 34.92/ 34.92
2 5 0.316 0.052 0.172 +24.19 3.75 7 1 32.94/ 32.94
3 2 0.561 0.933 0.019 +24.13 3.88 4 1 33.55/ 33.55
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.880965 1
2 24.185435 1
3 24.132263 1
$$
SET #1 of 17 TRIAL #39 of 47
----------------------------
Search Euler = 316.8 15.3 102.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6692
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.429 (5.08)
Highest Score (Z-score): 38.6863 (4.78)
Lowest Score (Z-score): -7.17405 (-4.25)
Finding symmetry equivalents...
Done
905 unique interpolated peaks in FTF
Storing points...
Done
905 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.676 0.816 0.426 38.8860 4.82
2 0.417 0.964 0.064 37.2609 4.50
3 0.416 0.963 0.064 37.2575 4.50
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.886008
2 37.260897
3 37.257548
4 37.253377
5 36.453916
6 36.446493
7 35.747539
8 34.908901
9 33.621437
10 33.538346
11 33.314763
12 33.244574
13 33.062547
14 33.011720
15 32.704817
16 32.701817
17 32.667418
18 32.380434
19 31.862956
20 31.720379
21 31.664194
22 31.508510
23 31.481041
24 31.472424
25 31.440818
26 31.407826
27 31.290144
28 31.254028
29 31.235270
30 31.193750
31 31.180627
32 31.160561
33 31.104805
34 31.063320
35 31.015523
36 30.999083
37 30.982894
38 30.953877
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #39 of 47
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #39 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.676 0.816 0.426 +28.35 4.82 0 1 38.89/ 38.89
2 5 0.705 0.330 0.280 +26.22 4.34 10 2 36.45/ 36.45
3 4 0.458 0.461 0.048 +25.69 4.49 10 1 37.25/ 37.25
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.353220 1
2 26.219491 2
3 25.692864 1
$$
SET #1 of 17 TRIAL #40 of 47
----------------------------
Search Euler = 146.0 10.8 93.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3401
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7766 (4.83)
Highest Score (Z-score): 35.0424 (4.20)
Lowest Score (Z-score): -8.22593 (-4.77)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.365 0.494 0.938 35.2821 4.25
2 0.540 0.918 0.031 32.9616 3.77
3 0.311 0.677 0.015 32.1561 3.60
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.282093
2 32.961578
3 32.156114
4 31.862947
5 31.779131
6 31.624456
7 31.601334
8 31.520763
9 31.085583
10 31.060425
11 31.039929
12 30.901504
13 30.899074
14 30.855254
15 30.829808
16 30.827147
17 30.817575
18 30.551280
19 30.543805
20 30.412053
21 30.324601
22 30.321163
23 30.208017
24 30.076282
25 30.033971
26 30.004759
27 29.942466
28 29.907822
29 29.905341
30 29.870451
31 29.847410
32 29.782221
33 29.647537
34 29.635185
35 29.629809
36 29.592924
37 29.544868
38 29.532122
39 29.491405
40 29.479697
41 29.473623
42 29.467008
43 29.296348
44 29.260467
45 29.177892
46 29.168965
47 29.159364
48 29.147421
49 29.108963
50 29.094785
51 29.090918
52 29.080781
53 29.065770
54 29.017084
55 28.908403
56 28.906551
57 28.894511
58 28.841364
59 28.803644
60 28.768999
61 28.762061
62 28.753319
63 28.711978
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #40 of 47
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #40 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.365 0.494 0.938 +25.05 4.25 0 1 35.28/ 35.28
2 3 0.311 0.677 0.015 +24.22 3.60 5 1 32.16/ 32.16
3 2 0.540 0.918 0.031 +23.23 3.77 7 1 32.96/ 32.96
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.054715 1
2 24.220713 1
3 23.227951 1
$$
SET #1 of 17 TRIAL #41 of 47
----------------------------
Search Euler = 327.3 8.7 82.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.879
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7251 (5.25)
Highest Score (Z-score): 36.998 (4.44)
Lowest Score (Z-score): -9.64824 (-4.46)
Finding symmetry equivalents...
Done
873 unique interpolated peaks in FTF
Storing points...
Done
873 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.122 0.964 0.556 37.1683 4.47
2 0.123 0.964 0.556 37.1300 4.46
3 0.810 0.483 0.567 35.2518 4.10
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.168282
2 37.129990
3 35.251790
4 34.940712
5 34.200088
6 33.793354
7 33.736408
8 33.560475
9 33.535354
10 33.102437
11 32.894410
12 32.886458
13 32.740405
14 32.679807
15 32.627863
16 32.527131
17 32.287209
18 32.130238
19 32.121433
20 31.870374
21 31.778331
22 31.631008
23 31.629433
24 31.601564
25 31.352796
26 31.306391
27 31.299166
28 31.277262
29 31.253236
30 31.239353
31 31.231340
32 31.223275
33 31.206690
34 31.195414
35 31.188779
36 31.108666
37 31.092840
38 31.067945
39 30.982660
40 30.869330
41 30.787127
42 30.687380
43 30.666174
44 30.567765
45 30.358833
46 30.197712
47 30.176707
48 30.160548
49 30.143543
50 30.116982
51 30.008971
52 29.977722
53 29.944328
54 29.927515
55 29.922920
56 29.855045
57 29.847615
58 29.846609
59 29.839417
60 29.792456
61 29.772435
62 29.630391
63 29.560798
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #41 of 47
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #41 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.137 0.495 0.041 +25.42 3.90 0 1 34.20/ 34.20
2 1 0.122 0.964 0.556 +25.41 4.47 15 2 37.17/ 37.17
3 3 0.810 0.483 0.567 +23.75 4.10 14 1 35.25/ 35.25
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.421823 1
2 25.407774 2
3 23.745323 1
$$
SET #1 of 17 TRIAL #42 of 47
----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8038
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.2101 (4.79)
Highest Score (Z-score): 34.6239 (4.05)
Lowest Score (Z-score): -3.3372 (-3.87)
Finding symmetry equivalents...
Done
1065 unique interpolated peaks in FTF
Storing points...
Done
1065 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.510 0.615 0.980 34.7525 4.08
2 0.522 0.074 0.039 34.5665 4.04
3 0.504 0.834 0.995 33.9641 3.91
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.752509
2 34.566523
3 33.964080
4 33.950445
5 33.925436
6 33.923684
7 33.292308
8 33.119805
9 33.118888
10 33.088322
11 33.073601
12 33.056863
13 33.032330
14 32.954705
15 32.699550
16 32.604511
17 32.603407
18 32.421876
19 32.210205
20 31.905237
21 31.900830
22 31.841930
23 31.681309
24 31.245148
25 31.072050
26 30.941980
27 30.917514
28 30.732975
29 30.714760
30 30.660339
31 30.615177
32 30.548647
33 30.538296
34 30.531530
35 30.529111
36 30.504041
37 30.390963
38 30.300559
39 30.280305
40 30.236156
41 30.167827
42 30.160258
43 29.875100
44 29.867956
45 29.704763
46 29.685267
47 29.665638
48 29.661308
49 29.656616
50 29.654578
51 29.636151
52 29.615541
53 29.559019
54 29.457905
55 29.426748
56 29.270368
57 29.254444
58 29.178428
59 29.170549
60 29.143961
61 29.057498
62 28.947227
63 28.915969
64 28.850560
65 28.822484
66 28.814998
67 28.783110
68 28.742083
69 28.674043
70 28.667897
71 28.483730
72 28.455928
73 28.416258
74 28.409891
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #42 of 47
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #42 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.510 0.615 0.980 +25.04 4.08 0 1 34.75/ 34.75
2 2 0.522 0.074 0.039 +24.68 4.04 9 1 34.57/ 34.57
3 5 0.504 0.835 0.995 +24.47 3.90 5 2 33.93/ 33.96
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.044186 1
2 24.681271 1
3 24.468138 2
$$
SET #1 of 17 TRIAL #43 of 47
----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0889
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7917 (4.87)
Highest Score (Z-score): 37.2035 (4.60)
Lowest Score (Z-score): -5.24452 (-4.12)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.280 0.249 0.108 37.3305 4.63
2 0.281 0.249 0.109 37.3163 4.63
3 0.748 0.865 0.993 34.6010 4.07
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.330453
2 37.316348
3 34.601033
4 34.569429
5 33.249809
6 33.218232
7 32.819232
8 32.799339
9 32.777776
10 32.756485
11 32.731060
12 32.550563
13 32.378325
14 32.329687
15 32.096164
16 31.522148
17 31.386379
18 31.381275
19 31.112894
20 31.096706
21 31.089847
22 31.062964
23 30.954254
24 30.892353
25 30.876055
26 30.835100
27 30.638686
28 30.601408
29 30.447093
30 30.405823
31 30.358995
32 30.331149
33 30.330497
34 30.325201
35 30.074736
36 30.056632
37 30.043075
38 30.019621
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #43 of 47
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #43 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.280 0.249 0.108 +27.78 4.63 0 2 37.33/ 37.33
2 3 0.748 0.865 0.993 +24.73 4.07 10 2 34.60/ 34.60
3 12 0.045 0.884 0.495 +24.65 3.65 14 1 32.55/ 32.55
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.784194 2
2 24.728971 2
3 24.647035 1
$$
SET #1 of 17 TRIAL #44 of 47
----------------------------
Search Euler = 103.3 35.7 127.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.417
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8678 (4.63)
Highest Score (Z-score): 35.0112 (4.35)
Lowest Score (Z-score): -5.41308 (-4.38)
Finding symmetry equivalents...
Done
1094 unique interpolated peaks in FTF
Storing points...
Done
1094 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.580 0.990 0.053 35.0470 4.35
2 0.570 0.978 0.055 34.4641 4.23
3 0.335 0.135 0.350 33.5454 4.03
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.046993
2 34.464067
3 33.545430
4 33.535606
5 33.000079
6 32.486814
7 32.483393
8 32.465634
9 32.265015
10 31.842107
11 31.836788
12 31.623913
13 31.452206
14 31.399668
15 31.313875
16 31.308386
17 30.931843
18 30.846519
19 30.810742
20 30.795985
21 30.772652
22 30.727018
23 30.631148
24 30.492250
25 30.488175
26 30.426162
27 30.406880
28 30.201584
29 29.981539
30 29.966778
31 29.954023
32 29.908148
33 29.866135
34 29.865079
35 29.839511
36 29.512716
37 29.500635
38 29.322432
39 29.284133
40 29.146707
41 29.136184
42 29.117483
43 29.105972
44 29.016016
45 28.797391
46 28.775830
47 28.756368
48 28.715507
49 28.575519
50 28.574336
51 28.568653
52 28.550609
53 28.535721
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #44 of 47
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #44 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.580 0.990 0.053 +24.90 4.35 0 2 35.05/ 35.05
2 9 0.872 0.513 0.051 +24.56 3.75 10 1 32.27/ 32.27
3 3 0.335 0.135 0.350 +24.51 4.03 11 2 33.55/ 33.55
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.899262 2
2 24.560874 1
3 24.509081 2
$$
SET #1 of 17 TRIAL #45 of 47
----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9178
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4103 (4.89)
Highest Score (Z-score): 34.0479 (4.02)
Lowest Score (Z-score): -5.65985 (-4.11)
Finding symmetry equivalents...
Done
878 unique interpolated peaks in FTF
Storing points...
Done
878 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 110 sites over 67.5% of top
110 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.261 0.998 0.427 34.1137 4.03
2 0.261 0.999 0.427 34.0984 4.03
3 0.250 0.990 0.424 33.7118 3.95
#SITES = 110: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.113735
2 34.098430
3 33.711769
4 33.579124
5 33.131231
6 33.106772
7 32.900096
8 32.837437
9 32.649056
10 31.887815
11 31.656447
12 31.511044
13 31.390966
14 31.370317
15 31.098406
16 31.079783
17 31.073974
18 31.069535
19 31.053403
20 31.051028
21 31.024670
22 30.918562
23 30.907490
24 30.896596
25 30.895949
26 30.812377
27 30.765688
28 30.583197
29 30.566644
30 30.540404
31 30.535907
32 30.529558
33 30.432158
34 30.177356
35 30.174575
36 30.157178
37 30.104282
38 30.084236
39 30.077245
40 29.919528
41 29.901287
42 29.863817
43 29.748870
44 29.726135
45 29.722377
46 29.697164
47 29.683678
48 29.658189
49 29.550133
50 29.516269
51 29.488248
52 29.465984
53 29.437068
54 29.408971
55 29.367752
56 29.188795
57 29.157231
58 29.064479
59 29.013899
60 29.009746
61 29.003342
62 28.991073
63 28.988276
64 28.977044
65 28.975300
66 28.963201
67 28.948442
68 28.937924
69 28.933869
70 28.925215
71 28.907064
72 28.905425
73 28.845721
74 28.840333
75 28.788497
76 28.680531
77 28.679381
78 28.656776
79 28.638359
80 28.635503
81 28.596579
82 28.577715
83 28.562117
84 28.478357
85 28.472221
86 28.471362
87 28.372714
88 28.296766
89 28.283266
90 28.273375
91 28.264585
92 28.257796
93 28.256573
94 28.175357
95 28.169510
96 28.154483
97 28.082699
98 28.021673
99 27.982175
100 27.976887
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #45 of 47
0% 100%
|==| DONE
Top 110 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #45 of 47
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.971 0.824 0.856 +24.64 3.83 0 3 33.13/ 33.13
2 4 0.271 0.011 0.424 +24.62 3.92 14 4 33.58/ 34.11
3 7 0.965 0.667 0.097 +23.79 3.78 8 1 32.90/ 32.90
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.640279 3
2 24.615279 4
3 23.785305 1
$$
SET #1 of 17 TRIAL #46 of 47
----------------------------
Search Euler = 78.5 59.8 336.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3524
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.536 (4.74)
Highest Score (Z-score): 36.4527 (4.62)
Lowest Score (Z-score): -3.71896 (-3.85)
Finding symmetry equivalents...
Done
1073 unique interpolated peaks in FTF
Storing points...
Done
1073 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.178 0.523 0.553 36.5491 4.65
2 0.724 0.283 0.088 33.5085 4.00
3 0.442 0.229 0.126 33.2837 3.96
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.549129
2 33.508521
3 33.283705
4 33.237787
5 32.956865
6 32.940636
7 32.865741
8 32.119572
9 32.118445
10 32.111256
11 32.106555
12 32.094263
13 31.847999
14 31.688537
15 31.605973
16 31.597611
17 31.568684
18 31.251917
19 31.240284
20 31.186250
21 31.179819
22 31.130581
23 31.115613
24 31.088787
25 31.084533
26 31.081009
27 31.076429
28 30.934049
29 30.870446
30 30.713333
31 30.682843
32 30.676230
33 30.676014
34 30.660044
35 30.641221
36 30.619379
37 30.486804
38 30.300376
39 30.267124
40 30.230182
41 30.217865
42 30.202506
43 30.021984
44 30.003851
45 29.978782
46 29.864397
47 29.831341
48 29.772703
49 29.611209
50 29.548442
51 29.471186
52 29.426024
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #46 of 47
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #46 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.178 0.523 0.553 +28.02 4.65 0 1 36.55/ 36.55
2 3 0.442 0.229 0.126 +24.12 3.96 15 2 33.28/ 33.28
3 2 0.724 0.283 0.088 +24.00 4.00 13 2 33.51/ 33.51
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.019528 1
2 24.122058 2
3 23.997863 2
$$
SET #1 of 17 TRIAL #47 of 47
----------------------------
Search Euler = 117.9 7.2 116.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1243
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7167 (4.79)
Highest Score (Z-score): 34.3019 (4.09)
Lowest Score (Z-score): -8.18687 (-4.78)
Finding symmetry equivalents...
Done
1013 unique interpolated peaks in FTF
Storing points...
Done
1013 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.890 0.548 0.952 34.3276 4.10
2 0.889 0.547 0.952 34.3250 4.09
3 0.877 0.534 0.952 33.8786 4.00
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.327579
2 34.325049
3 33.878583
4 32.832498
5 32.464345
6 32.461936
7 32.321156
8 32.262992
9 32.254725
10 31.999254
11 31.920022
12 31.869591
13 31.848123
14 31.476279
15 31.231125
16 31.152047
17 31.134061
18 31.132112
19 31.002106
20 30.739616
21 30.704196
22 30.644651
23 30.429420
24 30.404181
25 30.344302
26 30.340239
27 30.223310
28 30.202963
29 30.171768
30 30.152561
31 30.138092
32 30.130445
33 29.990310
34 29.933968
35 29.888157
36 29.815637
37 29.697073
38 29.687110
39 29.676179
40 29.674280
41 29.674251
42 29.655896
43 29.655055
44 29.519746
45 29.486371
46 29.485536
47 29.395726
48 29.355301
49 29.270972
50 29.225562
51 29.150596
52 29.136368
53 29.107372
54 29.090098
55 29.056827
56 29.018051
57 28.999455
58 28.975404
59 28.952769
60 28.826710
61 28.825939
62 28.814713
63 28.808276
64 28.803116
65 28.773167
66 28.717756
67 28.667825
68 28.631201
69 28.627123
70 28.595895
71 28.393015
72 28.389167
73 28.382822
74 28.226568
75 28.214470
76 28.149251
77 28.132788
78 27.968279
79 27.967763
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 17 TRIAL #47 of 47
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 17 TRIAL #47 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.890 0.548 0.952 +24.46 4.10 0 3 34.33/ 34.33
2 7 0.323 0.063 0.184 +23.60 3.68 10 1 32.32/ 32.32
3 9 0.319 0.022 0.022 +23.55 3.66 9 2 32.25/ 32.26
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.457943 3
2 23.604222 1
3 23.551298 2
$$
-----------------------------
TRANSLATION FUNCTION #2 OF 17
-----------------------------
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Set #2: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
This TF set has 27 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 275.2 115.1 138.1 autoMR
2 273.0 114.5 130.3 autoMR
3 100.4 66.8 131.8 autoMR
4 272.4 115.1 146.5 autoMR
5 273.3 75.9 135.7 autoMR
6 273.5 75.3 128.3 autoMR
7 260.8 111.9 318.6 autoMR
8 273.3 88.9 142.0 autoMR
9 90.5 78.7 140.0 autoMR
10 276.9 99.1 144.0 autoMR
11 273.4 117.3 125.9 autoMR
12 274.0 103.6 145.9 autoMR
13 267.2 111.2 126.6 autoMR
14 202.1 172.1 256.5 autoMR
15 89.5 73.6 138.8 autoMR
16 81.2 71.9 328.2 autoMR
17 89.0 67.2 321.7 autoMR
18 272.3 94.5 142.3 autoMR
19 199.7 172.7 248.8 autoMR
20 157.8 2.7 77.2 autoMR
21 91.7 66.7 131.9 autoMR
22 82.8 32.2 142.7 autoMR
23 271.3 112.3 150.4 autoMR
24 75.9 72.0 336.5 autoMR
25 83.5 67.0 329.8 autoMR
26 78.6 78.4 329.1 autoMR
27 93.9 69.4 316.4 autoMR
SET #2 of 17 TRIAL #1 of 27
---------------------------
Search Euler = 275.2 115.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0158
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.7492 (4.49)
Highest Score (Z-score): 39.8895 (4.26)
Lowest Score (Z-score): 3.78831 (-3.78)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.233 0.478 0.482 39.9594 4.28
2 0.234 0.481 0.485 39.8871 4.26
3 0.230 0.470 0.475 39.8337 4.25
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.959383
2 39.887062
3 39.833719
4 39.520821
5 39.518011
6 39.513574
7 39.483370
8 39.472849
9 39.209643
10 39.188191
11 38.506111
12 38.081774
13 37.893555
14 37.856657
15 37.460871
16 37.297844
17 37.291413
18 37.153752
19 37.084882
20 37.078168
21 36.999919
22 36.769205
23 36.149655
24 36.131182
25 36.101020
26 36.076554
27 36.055086
28 35.835168
29 35.824053
30 35.787650
31 35.778071
32 35.647608
33 35.635461
34 35.443733
35 35.418198
36 35.268892
37 35.254093
38 35.069501
39 35.024237
40 34.878194
41 34.851905
42 34.775270
43 34.765983
44 34.516811
45 34.492384
46 34.490392
47 34.435681
48 34.368926
49 34.351964
50 34.337371
51 34.305106
52 34.291193
53 34.271986
54 34.234496
55 34.198371
56 34.196233
57 34.140348
58 34.130673
59 34.094076
60 34.047119
61 34.035230
62 34.021905
63 34.000103
64 33.955456
65 33.951259
66 33.917974
67 33.907847
68 33.865733
69 33.855929
70 33.830334
71 33.819461
72 33.812433
73 33.803050
74 33.798848
75 33.789105
76 33.764330
77 33.745978
78 33.744207
79 33.723516
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #1 of 27
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #1 of 27
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.234 0.481 0.485 +31.04 4.26 0 3 39.89/ 39.96
2 7 0.243 0.455 0.455 +30.82 4.17 1 5 39.48/ 39.52
3 10 0.243 0.868 0.696 +30.27 4.11 9 3 39.19/ 39.21
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.042639 3
2 30.815728 5
3 30.265014 3
$$
SET #2 of 17 TRIAL #2 of 27
---------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.895
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.257 (4.57)
Highest Score (Z-score): 38.5963 (4.23)
Lowest Score (Z-score): 0.656285 (-4.07)
Finding symmetry equivalents...
Done
992 unique interpolated peaks in FTF
Storing points...
Done
992 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.227 0.481 0.489 38.6236 4.24
2 0.226 0.481 0.489 38.6155 4.24
3 0.215 0.469 0.482 38.1478 4.13
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.623554
2 38.615464
3 38.147792
4 38.059981
5 37.555387
6 37.546065
7 37.157477
8 37.087928
9 37.009316
10 36.841760
11 36.760534
12 36.284705
13 35.998910
14 35.956182
15 35.913779
16 35.560052
17 35.554374
18 35.550615
19 35.454777
20 35.328725
21 35.301596
22 35.284181
23 35.084369
24 35.069527
25 34.846272
26 34.825443
27 34.742619
28 34.736962
29 34.720025
30 34.524733
31 34.479175
32 34.456057
33 34.395437
34 34.321156
35 34.319904
36 34.279365
37 34.275277
38 34.252046
39 34.011513
40 33.985384
41 33.923342
42 33.885221
43 33.764983
44 33.751981
45 33.612774
46 33.610588
47 33.561221
48 33.544111
49 33.481059
50 33.456972
51 33.274804
52 33.255157
53 33.157337
54 33.119625
55 33.001175
56 32.952101
57 32.902599
58 32.893791
59 32.889112
60 32.857368
61 32.818756
62 32.815759
63 32.803958
64 32.793741
65 32.727378
66 32.721378
67 32.708642
68 32.641578
69 32.611359
70 32.420537
71 32.378355
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #2 of 27
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #2 of 27
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.226 0.481 0.489 +29.75 4.24 0 4 38.62/ 38.62
2 10 0.924 0.456 0.929 +28.56 3.85 14 1 36.84/ 36.84
3 9 0.221 0.854 0.683 +28.41 3.89 8 2 37.01/ 37.01
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.748205 4
2 28.559755 1
3 28.410235 2
$$
SET #2 of 17 TRIAL #3 of 27
---------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.482
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.5553 (4.53)
Highest Score (Z-score): 38.4995 (4.18)
Lowest Score (Z-score): -3.83112 (-5.16)
Finding symmetry equivalents...
Done
1092 unique interpolated peaks in FTF
Storing points...
Done
1092 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.339 0.049 0.136 38.5422 4.19
2 0.330 0.038 0.130 37.9520 4.06
3 0.434 0.700 0.901 37.6337 3.99
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.542246
2 37.952041
3 37.633735
4 37.614315
5 37.608396
6 37.606313
7 37.509357
8 37.480416
9 37.474647
10 37.332672
11 37.099263
12 37.040657
13 36.900198
14 36.729282
15 36.699735
16 36.477444
17 36.231716
18 36.010294
19 35.788291
20 35.762795
21 35.365801
22 35.340709
23 35.270437
24 35.256836
25 35.153979
26 34.853867
27 34.779350
28 34.755096
29 34.735260
30 34.693513
31 34.639020
32 34.624539
33 34.577184
34 34.528006
35 34.523302
36 34.438637
37 34.422009
38 34.397195
39 34.050569
40 34.046174
41 34.033719
42 33.880094
43 33.843547
44 33.774581
45 33.723229
46 33.703740
47 33.696867
48 33.548973
49 33.373143
50 33.263030
51 33.234260
52 33.141417
53 33.100913
54 33.081829
55 33.075192
56 33.073528
57 33.058634
58 33.054784
59 32.953188
60 32.942860
61 32.871542
62 32.862904
63 32.856846
64 32.826961
65 32.703039
66 32.611599
67 32.590225
68 32.530972
69 32.526860
70 32.523768
71 32.517002
72 32.435365
73 32.419632
74 32.380509
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #3 of 27
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #3 of 27
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.339 0.049 0.136 +29.95 4.19 0 2 38.54/ 38.54
2 7 0.683 0.020 0.414 +29.00 3.96 10 1 37.51/ 37.51
3 6 0.128 0.865 0.482 +28.97 3.98 11 2 37.61/ 37.61
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.948768 2
2 29.001070 1
3 28.968849 2
$$
SET #2 of 17 TRIAL #4 of 27
---------------------------
Search Euler = 272.4 115.1 146.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6972
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.1468 (4.51)
Highest Score (Z-score): 37.4138 (4.05)
Lowest Score (Z-score): 1.57023 (-3.89)
Finding symmetry equivalents...
Done
1017 unique interpolated peaks in FTF
Storing points...
Done
1017 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 94 sites over 67.5% of top
94 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.243 0.456 0.451 37.4622 4.06
2 0.243 0.455 0.450 37.4355 4.05
3 0.679 0.977 0.952 36.6628 3.88
#SITES = 94: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.462228
2 37.435493
3 36.662844
4 36.374409
5 36.370687
6 36.044280
7 35.307774
8 35.294152
9 35.287111
10 35.000868
11 34.846907
12 34.710822
13 34.684452
14 34.670286
15 34.655529
16 34.592876
17 34.592525
18 34.475738
19 34.441160
20 34.301532
21 34.287988
22 34.236823
23 34.223895
24 34.221786
25 34.028441
26 33.998625
27 33.752481
28 33.736191
29 33.734794
30 33.724821
31 33.712909
32 33.712408
33 33.708141
34 33.627620
35 33.608975
36 33.599206
37 33.579941
38 33.579387
39 33.575318
40 33.475246
41 33.411708
42 33.346631
43 33.341573
44 33.268324
45 33.266456
46 33.198103
47 33.134543
48 33.095094
49 33.047533
50 33.042608
51 32.874771
52 32.728258
53 32.696192
54 32.692191
55 32.686579
56 32.670854
57 32.651108
58 32.548677
59 32.446817
60 32.444321
61 32.386154
62 32.350775
63 32.279993
64 32.278329
65 32.272420
66 32.239016
67 32.192744
68 32.184472
69 32.108374
70 32.068684
71 32.022115
72 32.011196
73 31.995126
74 31.978248
75 31.957969
76 31.916189
77 31.914675
78 31.827080
79 31.824613
80 31.790144
81 31.652982
82 31.643892
83 31.622137
84 31.610770
85 31.590831
86 31.583874
87 31.575840
88 31.571685
89 31.568402
90 31.563548
91 31.561341
92 31.553578
93 31.551498
94 31.544347
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #4 of 27
0% 100%
|==| DONE
Top 94 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #4 of 27
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.243 0.455 0.450 +28.68 4.05 0 2 37.44/ 37.46
2 3 0.679 0.977 0.952 +27.65 3.88 14 1 36.66/ 36.66
3 9 0.722 0.341 0.033 +27.09 3.58 14 2 35.29/ 35.31
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.679408 2
2 27.648995 1
3 27.091953 2
$$
SET #2 of 17 TRIAL #5 of 27
---------------------------
Search Euler = 273.3 75.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3325
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.3152 (4.69)
Highest Score (Z-score): 36.7188 (3.92)
Lowest Score (Z-score): -1.63544 (-4.25)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 127 sites over 67.5% of top
127 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.393 0.782 0.992 36.8107 3.94
2 0.393 0.783 0.992 36.7769 3.93
3 0.407 0.515 0.019 36.4690 3.87
#SITES = 127: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.810652
2 36.776933
3 36.468972
4 35.740426
5 35.726681
6 35.480372
7 35.469031
8 35.443151
9 35.408659
10 34.865469
11 34.834305
12 34.795692
13 34.792392
14 34.774813
15 34.773546
16 34.312239
17 34.012017
18 33.987096
19 33.824238
20 33.777249
21 33.706092
22 33.687298
23 33.508388
24 33.466816
25 33.458516
26 33.424978
27 33.393918
28 33.392592
29 33.168014
30 33.159377
31 33.158241
32 33.119992
33 33.064226
34 33.046986
35 32.970715
36 32.950139
37 32.900600
38 32.895925
39 32.858463
40 32.805409
41 32.696721
42 32.665656
43 32.663974
44 32.615690
45 32.614746
46 32.612128
47 32.602935
48 32.597923
49 32.575870
50 32.572335
51 32.533162
52 32.482457
53 32.445963
54 32.364565
55 32.362086
56 32.354032
57 32.346717
58 32.335701
59 32.261065
60 32.246747
61 32.239758
62 32.233437
63 32.229125
64 32.228836
65 32.221843
66 32.210447
67 32.182909
68 32.058520
69 32.004138
70 31.989113
71 31.988638
72 31.978300
73 31.962483
74 31.943434
75 31.844652
76 31.814359
77 31.800915
78 31.789437
79 31.778303
80 31.757124
81 31.713130
82 31.682112
83 31.651065
84 31.605773
85 31.594895
86 31.579746
87 31.574508
88 31.568548
89 31.508852
90 31.507229
91 31.486206
92 31.462465
93 31.441054
94 31.329388
95 31.323865
96 31.320055
97 31.302195
98 31.300544
99 31.290950
100 31.289244
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #5 of 27
0% 100%
|==| DONE
Top 127 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #5 of 27
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.393 0.783 0.992 +27.71 3.93 0 2 36.78/ 36.81
2 3 0.407 0.515 0.019 +27.37 3.87 6 1 36.47/ 36.47
3 9 0.853 0.956 0.349 +26.56 3.64 11 3 35.41/ 35.44
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.712088 2
2 27.365766 1
3 26.561082 3
$$
SET #2 of 17 TRIAL #6 of 27
---------------------------
Search Euler = 273.5 75.3 128.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2321
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.5369 (4.60)
Highest Score (Z-score): 36.5572 (3.91)
Lowest Score (Z-score): -1.7755 (-4.41)
Finding symmetry equivalents...
Done
950 unique interpolated peaks in FTF
Storing points...
Done
950 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 104 sites over 67.5% of top
104 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.369 0.343 0.334 36.6464 3.93
2 0.368 0.342 0.333 36.5960 3.92
3 0.378 0.768 0.973 36.1688 3.83
#SITES = 104: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.646430
2 36.596020
3 36.168776
4 36.139881
5 36.092525
6 36.080153
7 35.929617
8 35.626677
9 35.037275
10 35.030057
11 34.964996
12 34.857322
13 34.824475
14 34.751025
15 34.728733
16 34.707022
17 34.225550
18 34.117988
19 34.104567
20 33.953839
21 33.904357
22 33.490457
23 33.464153
24 33.401381
25 33.392698
26 33.372965
27 33.342481
28 33.341946
29 33.303878
30 33.303203
31 33.299168
32 33.205541
33 33.131293
34 33.093453
35 33.069279
36 33.069203
37 33.025133
38 32.935334
39 32.928929
40 32.769628
41 32.746576
42 32.734862
43 32.732238
44 32.722562
45 32.691724
46 32.590667
47 32.436655
48 32.400951
49 32.388257
50 32.384624
51 32.371654
52 32.319451
53 32.279792
54 32.217836
55 32.185451
56 32.179425
57 32.108932
58 32.089501
59 32.088889
60 32.079822
61 31.977747
62 31.970422
63 31.906885
64 31.905312
65 31.875614
66 31.830119
67 31.820881
68 31.796663
69 31.784866
70 31.750504
71 31.720174
72 31.713135
73 31.692812
74 31.680127
75 31.655524
76 31.591128
77 31.586553
78 31.585404
79 31.574345
80 31.545681
81 31.528162
82 31.521676
83 31.450095
84 31.441862
85 31.430131
86 31.403278
87 31.296860
88 31.190907
89 31.170890
90 31.165876
91 31.139849
92 31.043315
93 31.041151
94 30.977641
95 30.955736
96 30.886611
97 30.869237
98 30.860718
99 30.856469
100 30.843213
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #6 of 27
0% 100%
|==| DONE
Top 104 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #6 of 27
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.377 0.766 0.972 +27.51 3.82 0 4 36.14/ 36.17
2 6 0.404 0.506 0.017 +26.96 3.81 6 2 36.08/ 36.09
3 1 0.369 0.343 0.334 +26.95 3.93 14 2 36.65/ 36.65
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.505440 4
2 26.957632 2
3 26.953863 2
$$
SET #2 of 17 TRIAL #7 of 27
---------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3543
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.6217 (4.49)
Highest Score (Z-score): 41.1987 (5.03)
Lowest Score (Z-score): -0.32612 (-4.22)
Finding symmetry equivalents...
Done
1034 unique interpolated peaks in FTF
Storing points...
Done
1034 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.563 0.297 0.944 41.2840 5.05
2 0.577 0.307 0.944 40.7688 4.93
3 0.546 0.286 0.936 40.7361 4.92
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.283976
2 40.768809
3 40.736107
4 39.207201
5 38.874209
6 38.752808
7 38.615359
8 37.751693
9 37.744488
10 35.958782
11 35.924653
12 35.885958
13 35.883375
14 35.386877
15 35.315565
16 34.376099
17 34.348253
18 34.299275
19 34.275723
20 34.219237
21 34.205215
22 34.083672
23 34.079516
24 33.999042
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #7 of 27
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #7 of 27
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.563 0.297 0.944 +31.92 5.05 0 3 41.28/ 41.28
2 4 0.514 0.265 0.927 +30.81 4.58 1 4 39.21/ 39.21
3 8 0.213 0.779 0.440 +28.44 4.26 14 2 37.75/ 37.75
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.921382 3
2 30.809468 4
3 28.443121 2
$$
SET #2 of 17 TRIAL #8 of 27
---------------------------
Search Euler = 273.3 88.9 142.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2861
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.9111 (4.67)
Highest Score (Z-score): 37.7056 (4.24)
Lowest Score (Z-score): -2.63347 (-4.40)
Finding symmetry equivalents...
Done
1073 unique interpolated peaks in FTF
Storing points...
Done
1073 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.903 0.501 0.995 37.8438 4.27
2 0.402 0.505 0.003 36.8346 4.05
3 0.403 0.505 0.004 36.7695 4.04
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.843768
2 36.834636
3 36.769504
4 35.793364
5 35.788631
6 35.279195
7 34.069193
8 33.990123
9 33.987824
10 33.702330
11 33.673995
12 33.561373
13 33.414169
14 33.406331
15 33.300668
16 33.202620
17 33.187604
18 33.054912
19 33.046251
20 32.892475
21 32.876973
22 32.866624
23 32.842523
24 32.797023
25 32.713931
26 32.713357
27 32.567505
28 32.559993
29 32.545507
30 32.507167
31 32.405644
32 32.308964
33 32.221077
34 32.201225
35 32.191288
36 32.170832
37 32.162946
38 32.149572
39 32.122372
40 32.108910
41 32.100224
42 32.096663
43 32.090209
44 32.048956
45 32.044557
46 32.041627
47 32.032202
48 32.029285
49 31.995837
50 31.913030
51 31.884276
52 31.877813
53 31.853835
54 31.831830
55 31.690506
56 31.690353
57 31.629704
58 31.569004
59 31.554854
60 31.538951
61 31.504750
62 31.491946
63 31.477138
64 31.468350
65 31.466184
66 31.416989
67 31.415217
68 31.403978
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #8 of 27
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #8 of 27
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.903 0.501 0.995 +28.20 4.27 0 1 37.84/ 37.84
2 5 0.426 0.069 0.401 +27.68 3.83 13 3 35.79/ 35.79
3 3 0.403 0.505 0.004 +27.15 4.04 10 2 36.77/ 36.83
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.202833 1
2 27.680223 3
3 27.149797 2
$$
SET #2 of 17 TRIAL #9 of 27
---------------------------
Search Euler = 90.5 78.7 140.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1629
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.8893 (4.58)
Highest Score (Z-score): 37.0558 (4.18)
Lowest Score (Z-score): 0.167489 (-3.87)
Finding symmetry equivalents...
Done
1040 unique interpolated peaks in FTF
Storing points...
Done
1040 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.340 0.769 0.778 37.1652 4.21
2 0.340 0.770 0.778 37.1581 4.21
3 0.640 0.681 0.176 37.1012 4.19
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.165176
2 37.158074
3 37.101218
4 37.025035
5 35.560770
6 35.375858
7 35.099434
8 35.000139
9 34.977374
10 34.907986
11 34.899335
12 34.749987
13 34.345722
14 34.319731
15 33.604800
16 33.562543
17 33.323006
18 33.306176
19 33.225495
20 33.088825
21 33.067349
22 33.024743
23 32.980265
24 32.976564
25 32.973842
26 32.964572
27 32.884422
28 32.810377
29 32.750374
30 32.623554
31 32.530931
32 32.466008
33 32.250164
34 32.133009
35 32.019418
36 32.006404
37 31.953709
38 31.947830
39 31.933404
40 31.933031
41 31.902009
42 31.822123
43 31.799364
44 31.785209
45 31.739350
46 31.719296
47 31.648714
48 31.643620
49 31.618420
50 31.588234
51 31.566216
52 31.564548
53 31.553894
54 31.549592
55 31.386161
56 31.358885
57 31.327327
58 31.310460
59 31.299424
60 31.203982
61 31.190256
62 31.175833
63 31.173762
64 31.169779
65 31.167754
66 31.155226
67 31.150560
68 31.137427
69 31.134299
70 31.109736
71 31.092961
72 31.090557
73 31.060179
74 31.045004
75 31.043236
76 31.038858
77 31.023394
78 31.006111
79 30.972854
80 30.965026
81 30.961268
82 30.948140
83 30.927161
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #9 of 27
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #9 of 27
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.640 0.681 0.176 +28.89 4.19 0 2 37.10/ 37.10
2 1 0.340 0.769 0.778 +28.15 4.21 13 2 37.17/ 37.17
3 7 0.146 0.878 0.474 +26.40 3.76 11 1 35.10/ 35.10
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.887997 2
2 28.149507 2
3 26.396447 1
$$
SET #2 of 17 TRIAL #10 of 27
----------------------------
Search Euler = 276.9 99.1 144.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0838
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.1764 (4.51)
Highest Score (Z-score): 35.7284 (3.89)
Lowest Score (Z-score): -1.55994 (-4.38)
Finding symmetry equivalents...
Done
1091 unique interpolated peaks in FTF
Storing points...
Done
1091 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.253 0.467 0.451 35.8595 3.92
2 0.250 0.465 0.450 35.8560 3.92
3 0.321 0.010 0.497 35.7169 3.89
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.859506
2 35.856003
3 35.716863
4 35.360699
5 35.297066
6 35.158008
7 35.031408
8 34.861767
9 34.263232
10 34.252977
11 33.775415
12 33.762470
13 33.626512
14 33.596841
15 33.415017
16 33.403152
17 33.386990
18 33.283174
19 33.117484
20 33.015649
21 33.010230
22 32.977884
23 32.966649
24 32.963049
25 32.946439
26 32.910029
27 32.896158
28 32.895550
29 32.845249
30 32.686290
31 32.683746
32 32.562175
33 32.389261
34 32.378037
35 32.338582
36 32.329317
37 32.307947
38 32.271407
39 32.210594
40 32.196878
41 32.140921
42 31.788734
43 31.761237
44 31.744280
45 31.715561
46 31.700852
47 31.665137
48 31.658716
49 31.622440
50 31.612907
51 31.610037
52 31.599936
53 31.592724
54 31.591037
55 31.580148
56 31.495788
57 31.461811
58 31.365826
59 31.345995
60 31.293638
61 31.262601
62 31.203474
63 31.185728
64 31.182649
65 31.179429
66 31.096896
67 31.088205
68 31.040714
69 31.010232
70 31.001828
71 30.964179
72 30.950811
73 30.946790
74 30.929011
75 30.928349
76 30.915937
77 30.896539
78 30.890659
79 30.889158
80 30.868206
81 30.847504
82 30.842357
83 30.811788
84 30.740156
85 30.714723
86 30.690272
87 30.673575
88 30.642164
89 30.626037
90 30.611192
91 30.582151
92 30.524337
93 30.456204
94 30.410078
95 30.409649
96 30.404544
97 30.380576
98 30.330509
99 30.279690
100 30.279256
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #10 of 27
0% 100%
|==| DONE
Top 109 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #10 of 27
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.146 0.217 0.172 +26.91 3.77 0 1 35.16/ 35.16
2 1 0.253 0.467 0.451 +26.84 3.92 8 3 35.86/ 35.86
3 4 0.565 0.734 0.163 +26.68 3.81 10 2 35.36/ 35.36
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.907220 1
2 26.838068 3
3 26.683372 2
$$
SET #2 of 17 TRIAL #11 of 27
----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.006
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.757 (4.56)
Highest Score (Z-score): 37.6337 (4.36)
Lowest Score (Z-score): -0.803707 (-4.07)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.430 0.969 0.958 37.7129 4.38
2 0.429 0.969 0.959 37.7045 4.38
3 0.918 0.456 0.943 36.9147 4.21
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.712918
2 37.704546
3 36.914743
4 36.898387
5 36.563903
6 36.089379
7 36.072881
8 35.291678
9 34.818775
10 34.773241
11 34.768310
12 34.757687
13 34.756001
14 34.730677
15 34.576866
16 34.252592
17 34.089546
18 33.871664
19 33.840315
20 33.836197
21 33.755318
22 33.644429
23 33.612127
24 33.574796
25 33.559778
26 33.527392
27 33.490318
28 33.169529
29 33.147014
30 33.121478
31 33.074645
32 32.930444
33 32.928698
34 32.789248
35 32.787800
36 32.736407
37 32.660496
38 32.611521
39 32.604750
40 32.552739
41 32.547771
42 32.519297
43 32.351991
44 32.305670
45 32.230954
46 32.140151
47 32.081257
48 31.990435
49 31.979224
50 31.940620
51 31.929260
52 31.783498
53 31.776763
54 31.585520
55 31.561006
56 31.548225
57 31.473766
58 31.405371
59 31.385439
60 31.285257
61 31.255965
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #11 of 27
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #11 of 27
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.429 0.969 0.959 +28.62 4.38 0 3 37.70/ 37.71
2 3 0.918 0.456 0.943 +28.42 4.21 10 2 36.91/ 36.91
3 7 0.217 0.475 0.495 +27.12 4.02 13 2 36.07/ 36.09
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.616492 3
2 28.420425 2
3 27.119147 2
$$
SET #2 of 17 TRIAL #12 of 27
----------------------------
Search Euler = 274.0 103.6 145.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4913
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.0678 (4.49)
Highest Score (Z-score): 37.5035 (4.33)
Lowest Score (Z-score): 1.6371 (-3.66)
Finding symmetry equivalents...
Done
1129 unique interpolated peaks in FTF
Storing points...
Done
1129 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.251 0.464 0.451 37.5434 4.34
2 0.689 0.562 0.882 37.1610 4.25
3 0.689 0.562 0.882 37.1289 4.25
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.543436
2 37.160952
3 37.128924
4 35.057355
5 35.031764
6 34.996425
7 34.674402
8 34.674261
9 34.645319
10 34.064737
11 34.024539
12 33.986350
13 33.941114
14 33.724568
15 33.620248
16 33.605188
17 33.539122
18 33.505122
19 33.417058
20 33.407139
21 32.977567
22 32.930587
23 32.927161
24 32.848973
25 32.821194
26 32.815726
27 32.800457
28 32.749492
29 32.707411
30 32.674175
31 32.645545
32 32.630934
33 32.628250
34 32.619721
35 32.595230
36 32.531731
37 32.454299
38 32.440721
39 32.405530
40 32.360017
41 32.331426
42 32.193507
43 32.117740
44 32.080679
45 32.067445
46 32.026014
47 32.001702
48 31.907170
49 31.906733
50 31.821425
51 31.810391
52 31.785683
53 31.754345
54 31.698212
55 31.693659
56 31.686741
57 31.686357
58 31.640210
59 31.588992
60 31.521977
61 31.487545
62 31.473789
63 31.429506
64 31.329201
65 31.274076
66 31.273794
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #12 of 27
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #12 of 27
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.689 0.562 0.882 +28.60 4.25 0 2 37.13/ 37.16
2 1 0.251 0.464 0.451 +28.50 4.34 13 1 37.54/ 37.54
3 4 0.308 0.990 0.494 +26.66 3.79 12 1 35.06/ 35.06
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.602726 2
2 28.504235 1
3 26.663256 1
$$
SET #2 of 17 TRIAL #13 of 27
----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4234
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4704 (4.59)
Highest Score (Z-score): 38.1487 (4.51)
Lowest Score (Z-score): -0.293322 (-3.87)
Finding symmetry equivalents...
Done
885 unique interpolated peaks in FTF
Storing points...
Done
885 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.277 0.519 0.502 38.3544 4.55
2 0.278 0.519 0.502 38.3137 4.55
3 0.264 0.506 0.497 37.9431 4.46
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.354390
2 38.313742
3 37.943144
4 34.602857
5 34.590865
6 34.372910
7 33.972682
8 33.825483
9 33.791125
10 33.491416
11 33.397720
12 33.391012
13 33.387386
14 33.371253
15 33.329830
16 33.191768
17 33.128570
18 33.126274
19 33.122780
20 32.670508
21 32.661598
22 32.637828
23 32.539333
24 32.419919
25 32.397060
26 32.393458
27 32.392548
28 32.380192
29 32.363715
30 32.338539
31 32.323953
32 32.312419
33 32.260052
34 32.246267
35 32.090160
36 32.078020
37 32.075771
38 32.055402
39 31.952143
40 31.804498
41 31.749327
42 31.737512
43 31.733372
44 31.588264
45 31.585673
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #13 of 27
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #13 of 27
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.277 0.519 0.502 +29.15 4.55 0 3 38.35/ 38.35
2 5 0.444 0.032 0.992 +25.45 3.73 14 3 34.59/ 34.60
3 14 0.773 0.058 0.877 +25.44 3.47 12 2 33.37/ 33.39
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.151290 3
2 25.450693 3
3 25.443952 2
$$
SET #2 of 17 TRIAL #14 of 27
----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1785
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.1926 (4.81)
Highest Score (Z-score): 40.5254 (4.85)
Lowest Score (Z-score): -1.82964 (-3.95)
Finding symmetry equivalents...
Done
1010 unique interpolated peaks in FTF
Storing points...
Done
1010 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.161 0.057 0.441 40.6921 4.88
2 0.937 0.084 0.433 38.2482 4.37
3 0.264 0.992 0.555 37.6897 4.26
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.692071
2 38.248204
3 37.689659
4 36.633061
5 35.963676
6 35.895052
7 35.864246
8 35.495525
9 35.452575
10 34.565286
11 34.310320
12 34.308567
13 33.875451
14 33.617376
15 33.102962
16 33.078883
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #14 of 27
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #14 of 27
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.161 0.057 0.441 +31.33 4.88 0 1 40.69/ 40.69
2 2 0.937 0.084 0.433 +28.64 4.37 5 1 38.25/ 38.25
3 3 0.264 0.992 0.555 +28.21 4.26 4 1 37.69/ 37.69
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.334766 1
2 28.637742 1
3 28.214951 1
$$
SET #2 of 17 TRIAL #15 of 27
----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7715
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4596 (4.55)
Highest Score (Z-score): 35.3698 (3.94)
Lowest Score (Z-score): 1.15024 (-3.59)
Finding symmetry equivalents...
Done
1038 unique interpolated peaks in FTF
Storing points...
Done
1038 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 105 sites over 67.5% of top
105 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.143 0.249 0.092 35.4892 3.97
2 0.144 0.250 0.092 35.4582 3.96
3 0.642 0.679 0.176 35.3409 3.93
#SITES = 105: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.489203
2 35.458175
3 35.340891
4 35.311242
5 34.777088
6 34.708315
7 34.677378
8 34.163774
9 33.569104
10 33.513503
11 33.477896
12 33.331974
13 33.322103
14 33.321830
15 33.317185
16 33.312338
17 33.297976
18 33.127977
19 33.091613
20 33.043603
21 32.986966
22 32.946008
23 32.755933
24 32.743240
25 32.668454
26 32.508957
27 32.476699
28 32.425941
29 32.299484
30 32.253564
31 32.118116
32 31.732073
33 31.700657
34 31.679388
35 31.662490
36 31.659452
37 31.607455
38 31.248805
39 31.232043
40 31.223818
41 31.158018
42 31.154005
43 31.146446
44 31.135093
45 31.117424
46 31.108795
47 31.093111
48 31.088366
49 31.082939
50 31.023433
51 30.996492
52 30.955412
53 30.947310
54 30.902218
55 30.878783
56 30.845382
57 30.762947
58 30.679306
59 30.676077
60 30.673915
61 30.658170
62 30.648871
63 30.621255
64 30.605969
65 30.602749
66 30.566575
67 30.544439
68 30.542361
69 30.499247
70 30.492009
71 30.429219
72 30.417980
73 30.400525
74 30.389803
75 30.389763
76 30.354666
77 30.337466
78 30.333034
79 30.301169
80 30.298791
81 30.280239
82 30.262782
83 30.257071
84 30.252307
85 30.234702
86 30.231496
87 30.180407
88 30.166366
89 30.142495
90 30.057966
91 30.037788
92 30.037250
93 30.036239
94 30.032850
95 30.028837
96 29.929571
97 29.892541
98 29.780267
99 29.755178
100 29.748649
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #15 of 27
0% 100%
|==| DONE
Top 105 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #15 of 27
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.642 0.679 0.176 +26.98 3.93 0 3 35.34/ 35.34
2 1 0.143 0.249 0.092 +26.66 3.97 9 2 35.49/ 35.49
3 5 0.631 0.764 0.848 +26.02 3.81 9 2 34.78/ 34.78
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.981681 3
2 26.657232 2
3 26.015804 2
$$
SET #2 of 17 TRIAL #16 of 27
----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4149
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.1066 (4.66)
Highest Score (Z-score): 37.2877 (4.33)
Lowest Score (Z-score): -2.55494 (-4.22)
Finding symmetry equivalents...
Done
1198 unique interpolated peaks in FTF
Storing points...
Done
1198 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.943 0.153 0.998 37.4590 4.37
2 0.943 0.153 0.998 37.4432 4.37
3 0.174 0.783 0.779 37.1931 4.31
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.459038
2 37.443191
3 37.193093
4 36.340851
5 36.315376
6 36.304291
7 36.288957
8 36.272475
9 36.263441
10 34.578587
11 34.384314
12 33.466254
13 33.448909
14 33.056966
15 32.953809
16 32.830243
17 32.813992
18 32.707725
19 32.566666
20 32.504681
21 32.485705
22 32.478073
23 32.344441
24 32.207036
25 32.202465
26 32.166877
27 32.153991
28 32.125522
29 32.117345
30 32.109717
31 32.085754
32 32.074812
33 32.046843
34 31.832677
35 31.789816
36 31.786280
37 31.783990
38 31.767420
39 31.742708
40 31.709279
41 31.677563
42 31.670226
43 31.595669
44 31.514434
45 31.501347
46 31.458235
47 31.450541
48 31.424807
49 31.367852
50 31.287049
51 31.283661
52 31.272641
53 31.266337
54 31.266105
55 31.247715
56 31.235753
57 31.154547
58 31.154040
59 31.153674
60 31.119188
61 31.111748
62 31.110178
63 31.076370
64 31.076315
65 30.957855
66 30.955270
67 30.940113
68 30.892171
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #16 of 27
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #16 of 27
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.174 0.783 0.779 +28.45 4.31 0 1 37.19/ 37.19
2 1 0.943 0.153 0.998 +27.53 4.37 12 2 37.46/ 37.46
3 5 0.362 0.426 0.168 +27.11 4.12 14 2 36.32/ 36.34
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.450996 1
2 27.525519 2
3 27.112981 2
$$
SET #2 of 17 TRIAL #17 of 27
----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0757
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9236 (4.77)
Highest Score (Z-score): 39.5709 (4.75)
Lowest Score (Z-score): -3.73174 (-4.33)
Finding symmetry equivalents...
Done
1068 unique interpolated peaks in FTF
Storing points...
Done
1068 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.933 0.158 0.997 39.7047 4.77
2 0.876 0.117 0.982 36.1457 4.03
3 0.865 0.106 0.982 35.5470 3.90
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.704670
2 36.145657
3 35.546989
4 35.396740
5 35.332089
6 35.286642
7 35.150182
8 34.995608
9 34.635505
10 34.536579
11 34.283671
12 34.242951
13 34.124093
14 34.101032
15 34.009844
16 33.998684
17 33.940317
18 33.920590
19 33.919113
20 33.892552
21 33.866252
22 33.837731
23 33.537881
24 33.320943
25 33.308124
26 33.260038
27 33.251239
28 33.205722
29 32.953546
30 32.936846
31 32.916068
32 32.915916
33 32.892737
34 32.613237
35 32.560831
36 32.387749
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #17 of 27
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #17 of 27
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.933 0.158 0.997 +29.22 4.77 0 1 39.70/ 39.70
2 5 0.096 0.723 0.331 +26.75 3.86 12 1 35.33/ 35.33
3 2 0.876 0.117 0.982 +26.45 4.03 1 6 36.15/ 36.15
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.218313 1
2 26.753533 1
3 26.452847 6
$$
SET #2 of 17 TRIAL #18 of 27
----------------------------
Search Euler = 272.3 94.5 142.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0904
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0631 (4.60)
Highest Score (Z-score): 36.2157 (4.16)
Lowest Score (Z-score): -3.94778 (-4.56)
Finding symmetry equivalents...
Done
1153 unique interpolated peaks in FTF
Storing points...
Done
1153 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 96 sites over 67.5% of top
96 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.393 0.497 0.998 36.2342 4.16
2 0.383 0.485 0.990 35.3482 3.97
3 0.904 0.501 0.993 35.3255 3.97
#SITES = 96: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.234231
2 35.348195
3 35.325480
4 35.320632
5 34.696684
6 34.671977
7 34.434444
8 34.428805
9 34.426787
10 34.281820
11 34.105996
12 34.042079
13 33.997587
14 33.701139
15 33.647344
16 33.542979
17 33.343265
18 32.676737
19 32.623526
20 32.470502
21 32.371806
22 32.305436
23 32.278079
24 32.229735
25 32.140950
26 32.122982
27 32.012775
28 31.998322
29 31.957589
30 31.939375
31 31.856683
32 31.855022
33 31.814092
34 31.805525
35 31.763164
36 31.748499
37 31.729105
38 31.724859
39 31.723947
40 31.713106
41 31.708897
42 31.630500
43 31.617844
44 31.579053
45 31.565188
46 31.564808
47 31.552187
48 31.523671
49 31.519210
50 31.420131
51 31.415634
52 31.340320
53 31.224342
54 31.173089
55 31.073682
56 31.059940
57 31.049019
58 31.034369
59 30.845884
60 30.828579
61 30.774047
62 30.722960
63 30.704912
64 30.690164
65 30.660432
66 30.655042
67 30.648569
68 30.482634
69 30.481848
70 30.424100
71 30.422604
72 30.420273
73 30.417547
74 30.414936
75 30.405302
76 30.398033
77 30.386623
78 30.374102
79 30.373685
80 30.294679
81 30.272727
82 30.242014
83 30.208485
84 30.174459
85 30.152780
86 30.138448
87 30.136325
88 30.114757
89 30.103800
90 30.087136
91 30.071086
92 30.065835
93 30.065071
94 30.043991
95 30.019591
96 30.015010
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #18 of 27
0% 100%
|==| DONE
Top 96 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #18 of 27
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.393 0.497 0.998 +26.81 4.16 0 2 36.23/ 36.23
2 7 0.419 0.068 0.395 +26.41 3.77 14 4 34.43/ 34.43
3 4 0.904 0.502 0.993 +26.37 3.97 10 2 35.32/ 35.33
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.807699 2
2 26.406712 4
3 26.365961 2
$$
SET #2 of 17 TRIAL #19 of 27
----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6978
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0273 (4.73)
Highest Score (Z-score): 39.7354 (4.80)
Lowest Score (Z-score): -1.67412 (-3.95)
Finding symmetry equivalents...
Done
970 unique interpolated peaks in FTF
Storing points...
Done
970 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.160 0.050 0.438 39.8179 4.82
2 0.258 0.972 0.553 39.0686 4.66
3 0.258 0.971 0.553 39.0499 4.66
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.817853
2 39.068557
3 39.049852
4 38.407325
5 38.343097
6 37.019714
7 36.988858
8 35.660733
9 35.308774
10 35.170814
11 35.169213
12 34.665535
13 34.650891
14 34.634071
15 34.606376
16 34.543263
17 34.514001
18 33.812692
19 33.758007
20 33.736093
21 33.336972
22 33.336424
23 33.246020
24 33.120497
25 32.919484
26 32.825430
27 32.800121
28 32.713055
29 32.658390
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #19 of 27
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #19 of 27
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.160 0.050 0.438 +31.05 4.82 0 1 39.82/ 39.82
2 2 0.258 0.972 0.553 +29.53 4.66 5 2 39.07/ 39.07
3 5 0.943 0.082 0.433 +29.18 4.51 5 2 38.34/ 38.41
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.054957 1
2 29.531394 2
3 29.183585 2
$$
SET #2 of 17 TRIAL #20 of 27
----------------------------
Search Euler = 157.8 2.7 77.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4222
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6805 (4.70)
Highest Score (Z-score): 36.2802 (4.17)
Lowest Score (Z-score): -5.7166 (-4.77)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.543 0.312 0.995 36.4118 4.20
2 0.458 0.094 0.047 36.3080 4.18
3 0.952 0.910 0.254 35.6179 4.03
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.411835
2 36.308050
3 35.617891
4 35.611216
5 35.439644
6 35.424845
7 33.285223
8 33.280417
9 33.263481
10 33.248859
11 33.188231
12 33.170458
13 32.965318
14 32.961355
15 32.916765
16 32.896158
17 32.876144
18 32.824854
19 32.390764
20 32.363517
21 32.263010
22 32.058983
23 32.050874
24 31.995234
25 31.989707
26 31.972106
27 31.843623
28 31.770124
29 31.730887
30 31.725386
31 31.684139
32 31.625304
33 31.487881
34 31.427313
35 31.372129
36 31.212845
37 31.206275
38 31.194735
39 31.172508
40 31.018890
41 31.002100
42 30.991534
43 30.985192
44 30.980043
45 30.919695
46 30.798950
47 30.750674
48 30.747156
49 30.669908
50 30.646726
51 30.622254
52 30.459204
53 30.451777
54 30.430296
55 30.420331
56 30.412628
57 30.330046
58 30.322833
59 30.285284
60 30.277292
61 30.131398
62 30.044164
63 30.041556
64 30.037511
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #20 of 27
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #20 of 27
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.543 0.312 0.995 +27.28 4.20 0 1 36.41/ 36.41
2 6 0.601 0.142 0.921 +26.75 3.99 4 2 35.42/ 35.44
3 4 0.951 0.910 0.253 +26.24 4.03 11 2 35.61/ 35.62
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.280549 1
2 26.749885 2
3 26.244083 2
$$
SET #2 of 17 TRIAL #21 of 27
----------------------------
Search Euler = 91.7 66.7 131.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2295
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8742 (4.51)
Highest Score (Z-score): 33.4349 (3.67)
Lowest Score (Z-score): -3.60107 (-4.54)
Finding symmetry equivalents...
Done
1089 unique interpolated peaks in FTF
Storing points...
Done
1089 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 179 sites over 67.5% of top
179 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.148 0.876 0.479 33.4545 3.68
2 0.539 0.096 0.524 33.4530 3.68
3 0.706 0.169 0.672 33.2738 3.64
#SITES = 179: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.454477
2 33.453048
3 33.273753
4 33.254544
5 32.994813
6 32.886323
7 32.874838
8 32.871521
9 32.829355
10 32.813209
11 32.794046
12 32.788737
13 32.655423
14 32.374251
15 32.371792
16 32.348034
17 32.340399
18 32.308365
19 32.291107
20 32.231922
21 32.230147
22 32.104482
23 32.060438
24 31.989005
25 31.942587
26 31.913917
27 31.881686
28 31.869027
29 31.802181
30 31.734477
31 31.587677
32 31.526163
33 31.495934
34 31.482201
35 31.443310
36 31.411715
37 31.378935
38 31.370370
39 31.369080
40 31.304172
41 31.142656
42 31.076597
43 31.064694
44 31.015284
45 31.014261
46 30.997150
47 30.980681
48 30.943695
49 30.922476
50 30.920045
51 30.896991
52 30.857372
53 30.843900
54 30.814351
55 30.807940
56 30.769550
57 30.751691
58 30.744045
59 30.727054
60 30.689169
61 30.686136
62 30.672755
63 30.667748
64 30.597208
65 30.476285
66 30.475859
67 30.427674
68 30.424039
69 30.383724
70 30.332499
71 30.314887
72 30.313585
73 30.309137
74 30.301078
75 30.264858
76 30.257931
77 30.210266
78 30.210118
79 30.184915
80 30.167050
81 30.155045
82 30.079435
83 30.077894
84 30.044034
85 30.030378
86 30.000714
87 29.981932
88 29.967631
89 29.954702
90 29.933538
91 29.900821
92 29.820496
93 29.808171
94 29.801379
95 29.748329
96 29.745143
97 29.738371
98 29.726011
99 29.698937
100 29.687283
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #21 of 27
0% 100%
|==| DONE
Top 179 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #21 of 27
0% 100%
|=============| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 87 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.648 0.776 0.848 +24.93 3.63 0 1 33.25/ 33.25
2 2 0.539 0.096 0.524 +24.79 3.68 13 1 33.45/ 33.45
3 1 0.148 0.876 0.479 +24.76 3.68 15 2 33.45/ 33.45
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.929677 1
2 24.790094 1
3 24.760152 2
$$
SET #2 of 17 TRIAL #22 of 27
----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8519
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.2055 (4.77)
Highest Score (Z-score): 37.2121 (4.40)
Lowest Score (Z-score): -1.84413 (-3.78)
Finding symmetry equivalents...
Done
994 unique interpolated peaks in FTF
Storing points...
Done
994 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.464 0.047 0.039 37.4476 4.45
2 0.994 0.602 0.051 34.7120 3.88
3 0.993 0.601 0.051 34.6890 3.87
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.447557
2 34.711993
3 34.688967
4 34.158581
5 34.137052
6 33.821295
7 33.817249
8 33.793293
9 33.691729
10 33.642206
11 32.896848
12 32.683017
13 32.661549
14 32.632937
15 32.626017
16 32.595632
17 32.443518
18 32.405827
19 32.395699
20 32.391442
21 32.342683
22 32.308538
23 32.211950
24 32.199675
25 32.195119
26 32.177217
27 32.077395
28 32.055816
29 31.945644
30 31.887730
31 31.881968
32 31.879165
33 31.847665
34 31.782708
35 31.647217
36 31.600923
37 31.534798
38 31.530408
39 31.447280
40 31.443751
41 31.431992
42 31.389241
43 31.356424
44 31.338925
45 31.338533
46 31.307525
47 31.251364
48 31.224601
49 31.208995
50 31.116910
51 31.066232
52 30.873459
53 30.841507
54 30.817248
55 30.784926
56 30.753423
57 30.651403
58 30.635645
59 30.623424
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #22 of 27
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #22 of 27
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.464 0.047 0.039 +28.10 4.45 0 1 37.45/ 37.45
2 3 0.993 0.601 0.051 +26.44 3.87 10 3 34.69/ 34.71
3 4 0.598 0.217 0.429 +25.31 3.76 10 2 34.16/ 34.16
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.102126 1
2 26.441897 3
3 25.307074 2
$$
SET #2 of 17 TRIAL #23 of 27
----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4949
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6918 (4.59)
Highest Score (Z-score): 35.689 (4.14)
Lowest Score (Z-score): -2.03628 (-4.08)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.237 0.455 0.448 35.7492 4.16
2 0.237 0.454 0.447 35.7233 4.15
3 0.670 0.983 0.954 34.7163 3.93
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.749200
2 35.723274
3 34.716252
4 34.703284
5 34.461848
6 34.139671
7 34.079440
8 33.976868
9 33.956967
10 33.689338
11 33.687931
12 33.420028
13 32.962552
14 32.909755
15 32.774836
16 32.703230
17 32.690929
18 32.581645
19 32.480982
20 32.411662
21 32.388684
22 32.365277
23 32.346809
24 31.888422
25 31.777214
26 31.748273
27 31.727393
28 31.706510
29 31.515726
30 31.506548
31 31.505171
32 31.412322
33 31.365820
34 31.354568
35 31.353219
36 31.316309
37 31.192252
38 30.988271
39 30.979661
40 30.918883
41 30.833048
42 30.818897
43 30.754444
44 30.753734
45 30.744506
46 30.721429
47 30.699911
48 30.681399
49 30.678288
50 30.676752
51 30.637662
52 30.610708
53 30.609120
54 30.536630
55 30.511987
56 30.468423
57 30.348475
58 30.297399
59 30.259284
60 30.255423
61 30.247042
62 30.219959
63 30.159638
64 30.154577
65 30.153947
66 30.149611
67 30.084391
68 30.006488
69 30.002195
70 29.945582
71 29.942879
72 29.925728
73 29.917747
74 29.840358
75 29.816710
76 29.789836
77 29.786137
78 29.757693
79 29.739147
80 29.724559
81 29.703989
82 29.700687
83 29.681669
84 29.681339
85 29.651925
86 29.647457
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #23 of 27
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #23 of 27
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.237 0.455 0.448 +26.49 4.16 0 2 35.75/ 35.75
2 3 0.670 0.983 0.954 +26.15 3.93 14 2 34.72/ 34.72
3 6 0.687 0.560 0.881 +25.49 3.80 13 2 34.14/ 34.14
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.493317 2
2 26.151074 2
3 25.491345 2
$$
SET #2 of 17 TRIAL #24 of 27
----------------------------
Search Euler = 75.9 72.0 336.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8404
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7779 (4.75)
Highest Score (Z-score): 35.2294 (4.10)
Lowest Score (Z-score): -3.48014 (-4.06)
Finding symmetry equivalents...
Done
1050 unique interpolated peaks in FTF
Storing points...
Done
1050 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.832 0.051 0.994 35.3826 4.13
2 0.177 0.783 0.776 35.3657 4.13
3 0.846 0.071 0.003 34.8050 4.01
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.382647
2 35.365686
3 34.804990
4 34.558215
5 34.184947
6 33.334468
7 33.186216
8 33.012030
9 32.905283
10 32.889127
11 32.884642
12 32.782733
13 32.526172
14 32.440389
15 32.274316
16 32.257984
17 32.016941
18 32.015771
19 32.003175
20 32.001893
21 31.990323
22 31.895760
23 31.887345
24 31.857904
25 31.806137
26 31.703839
27 31.647924
28 31.465028
29 31.385959
30 30.839504
31 30.764512
32 30.745688
33 30.563069
34 30.521276
35 30.334179
36 30.317849
37 30.274494
38 30.261968
39 30.129796
40 30.089414
41 30.060084
42 29.984100
43 29.977669
44 29.945356
45 29.756133
46 29.745737
47 29.719572
48 29.686659
49 29.680195
50 29.678440
51 29.662423
52 29.656300
53 29.557040
54 29.449714
55 29.425883
56 29.377426
57 29.366080
58 29.365376
59 29.311946
60 29.272118
61 29.266411
62 29.219039
63 29.218483
64 29.191888
65 29.183067
66 29.124740
67 29.093791
68 29.071155
69 29.045516
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #24 of 27
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #24 of 27
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.177 0.783 0.776 +26.99 4.13 0 1 35.37/ 35.37
2 1 0.832 0.051 0.994 +26.18 4.13 12 7 35.38/ 35.38
3 8 0.109 0.787 0.064 +24.85 3.63 8 1 33.01/ 33.01
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.991502 1
2 26.182986 7
3 24.846023 1
$$
SET #2 of 17 TRIAL #25 of 27
----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3704
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1844 (4.71)
Highest Score (Z-score): 38.0899 (4.66)
Lowest Score (Z-score): -3.83947 (-4.26)
Finding symmetry equivalents...
Done
1132 unique interpolated peaks in FTF
Storing points...
Done
1132 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.946 0.161 0.002 38.2531 4.69
2 0.946 0.161 0.002 38.2336 4.69
3 0.167 0.777 0.778 35.3641 4.08
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.253100
2 38.233594
3 35.364074
4 34.453608
5 34.422844
6 34.378341
7 34.376200
8 34.261727
9 34.139192
10 34.079848
11 34.039368
12 33.982403
13 33.206534
14 33.036180
15 32.922249
16 32.886419
17 32.539580
18 32.517265
19 32.492397
20 32.379501
21 32.378225
22 32.369144
23 32.081818
24 32.079145
25 31.947719
26 31.937796
27 31.671402
28 31.612083
29 31.602124
30 31.583744
31 31.537164
32 31.481538
33 31.366048
34 31.355645
35 31.224772
36 31.200234
37 31.197760
38 31.144399
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #25 of 27
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #25 of 27
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.946 0.161 0.002 +28.17 4.69 0 2 38.23/ 38.25
2 3 0.167 0.777 0.778 +26.36 4.08 12 1 35.36/ 35.36
3 7 0.854 0.087 0.002 +24.95 3.87 2 4 34.38/ 34.38
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.169642 2
2 26.363643 1
3 24.951698 4
$$
SET #2 of 17 TRIAL #26 of 27
----------------------------
Search Euler = 78.6 78.4 329.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4982
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7861 (4.72)
Highest Score (Z-score): 35.4885 (4.18)
Lowest Score (Z-score): -2.19524 (-3.81)
Finding symmetry equivalents...
Done
1102 unique interpolated peaks in FTF
Storing points...
Done
1102 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.844 0.078 0.008 35.6036 4.20
2 0.845 0.079 0.009 35.5972 4.20
3 0.843 0.077 0.008 35.5517 4.19
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.603611
2 35.597219
3 35.551737
4 35.133030
5 35.131339
6 34.447748
7 34.396889
8 34.047378
9 34.035404
10 33.243413
11 33.186563
12 33.177791
13 32.829701
14 32.815953
15 32.607241
16 32.283129
17 31.968216
18 31.861030
19 31.674174
20 31.431005
21 31.430830
22 31.384766
23 31.379526
24 31.378019
25 31.356982
26 31.287546
27 31.115394
28 31.112725
29 31.108125
30 30.945519
31 30.921817
32 30.877554
33 30.803714
34 30.779288
35 30.597778
36 30.566025
37 30.416031
38 30.289386
39 30.285649
40 30.271020
41 30.266081
42 30.246512
43 30.227674
44 30.120609
45 30.095595
46 30.075784
47 30.047908
48 30.000552
49 29.990476
50 29.974123
51 29.880687
52 29.761620
53 29.735116
54 29.726293
55 29.673023
56 29.662168
57 29.636379
58 29.623762
59 29.623177
60 29.622227
61 29.600776
62 29.598076
63 29.593547
64 29.587216
65 29.585752
66 29.577314
67 29.570389
68 29.569868
69 29.547894
70 29.534379
71 29.510501
72 29.498150
73 29.445189
74 29.420933
75 29.392243
76 29.383044
77 29.364134
78 29.349604
79 29.309452
80 29.168087
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #26 of 27
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #26 of 27
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.181 0.790 0.778 +26.75 4.10 0 2 35.13/ 35.13
2 2 0.845 0.079 0.009 +26.55 4.20 12 4 35.60/ 35.60
3 7 0.365 0.430 0.172 +25.25 3.95 14 1 34.40/ 34.40
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.750502 2
2 26.546371 4
3 25.246360 1
$$
SET #2 of 17 TRIAL #27 of 27
----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4235
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0923 (4.78)
Highest Score (Z-score): 37.61 (4.51)
Lowest Score (Z-score): -2.95589 (-3.99)
Finding symmetry equivalents...
Done
1116 unique interpolated peaks in FTF
Storing points...
Done
1116 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.915 0.162 0.992 37.6229 4.51
2 0.907 0.152 0.984 37.1607 4.41
3 0.495 0.071 0.108 35.8609 4.14
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.622936
2 37.160717
3 35.860872
4 34.114251
5 34.103462
6 34.053814
7 34.006049
8 33.947954
9 33.515081
10 33.468913
11 33.406892
12 33.313477
13 33.288685
14 33.284692
15 33.274833
16 33.251171
17 33.235283
18 33.190162
19 33.179878
20 33.025524
21 32.736362
22 32.708271
23 32.103554
24 31.958015
25 31.914410
26 31.810960
27 31.792480
28 31.570236
29 31.547134
30 31.494938
31 31.462505
32 31.412321
33 31.408991
34 31.362683
35 31.304462
36 31.304037
37 31.216130
38 31.204555
39 31.173931
40 31.036520
41 30.958957
42 30.947042
43 30.902647
44 30.867559
45 30.857521
46 30.814712
47 30.802653
48 30.769681
49 30.768919
50 30.765319
51 30.733289
52 30.731862
53 30.691267
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 17 TRIAL #27 of 27
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 17 TRIAL #27 of 27
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.915 0.162 0.992 +27.30 4.51 0 2 37.62/ 37.62
2 3 0.495 0.071 0.108 +26.75 4.14 9 1 35.86/ 35.86
3 6 0.093 0.718 0.336 +25.08 3.76 12 1 34.05/ 34.05
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.299296 2
2 26.750060 1
3 25.083745 1
$$
-----------------------------
TRANSLATION FUNCTION #3 OF 17
-----------------------------
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Set #3: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
This TF set has 14 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 267.4 74.6 315.5 autoMR
3 269.9 71.6 319.6 autoMR
4 268.2 66.7 321.1 autoMR
5 91.9 110.2 136.6 autoMR
6 279.0 80.1 138.1 autoMR
7 276.4 74.1 138.1 autoMR
8 94.8 110.2 145.0 autoMR
9 90.9 107.3 140.7 autoMR
10 278.4 72.8 131.8 autoMR
11 291.4 10.5 120.2 autoMR
12 302.0 5.3 110.4 autoMR
13 327.3 8.7 82.4 autoMR
14 345.0 2.4 63.7 autoMR
SET #3 of 17 TRIAL #1 of 14
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7732
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.1107 (4.45)
Highest Score (Z-score): 37.2751 (3.86)
Lowest Score (Z-score): 3.36052 (-3.77)
Finding symmetry equivalents...
Done
1087 unique interpolated peaks in FTF
Storing points...
Done
1087 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 127 sites over 67.5% of top
127 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.331 0.021 0.040 37.4216 3.89
2 0.331 0.022 0.040 37.3995 3.89
3 0.331 0.022 0.040 37.3878 3.89
#SITES = 127: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.421564
2 37.399490
3 37.387809
4 37.324400
5 37.308558
6 36.554523
7 36.523203
8 36.270358
9 36.263259
10 36.207759
11 36.156348
12 36.148537
13 36.042025
14 36.027173
15 35.517691
16 35.248193
17 35.044323
18 35.024771
19 35.002574
20 34.985778
21 34.972299
22 34.952339
23 34.950538
24 34.937720
25 34.619203
26 34.608303
27 34.584251
28 34.556823
29 34.436759
30 34.411429
31 34.315980
32 34.148051
33 34.130060
34 34.027462
35 34.020566
36 33.994814
37 33.982771
38 33.970051
39 33.921079
40 33.900541
41 33.877366
42 33.859904
43 33.839541
44 33.780026
45 33.741720
46 33.723247
47 33.722652
48 33.697797
49 33.652205
50 33.637754
51 33.623542
52 33.619867
53 33.590541
54 33.582270
55 33.559175
56 33.553756
57 33.546111
58 33.530603
59 33.499971
60 33.472523
61 33.426317
62 33.423171
63 33.420493
64 33.365444
65 33.353918
66 33.256986
67 33.249518
68 33.245326
69 33.245288
70 33.232444
71 33.224478
72 33.208900
73 33.189437
74 33.162994
75 33.125380
76 33.122132
77 33.114853
78 33.091771
79 33.047994
80 33.044661
81 33.040437
82 33.032127
83 33.024271
84 32.860856
85 32.854771
86 32.847782
87 32.830945
88 32.825270
89 32.750715
90 32.726454
91 32.702184
92 32.625203
93 32.614137
94 32.604036
95 32.600885
96 32.589467
97 32.574688
98 32.501369
99 32.497489
100 32.493474
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #1 of 14
0% 100%
|==| DONE
Top 127 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #1 of 14
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 69 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.279 0.498 0.499 +28.97 3.87 0 2 37.32/ 37.32
2 3 0.331 0.022 0.040 +28.20 3.89 15 3 37.39/ 37.42
3 13 0.762 0.552 0.553 +27.83 3.58 10 2 36.04/ 36.04
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.966897 2
2 28.204120 3
3 27.827420 2
$$
SET #3 of 17 TRIAL #2 of 14
---------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9821
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.4166 (4.49)
Highest Score (Z-score): 37.3814 (4.00)
Lowest Score (Z-score): 2.31272 (-3.81)
Finding symmetry equivalents...
Done
1132 unique interpolated peaks in FTF
Storing points...
Done
1132 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 130 sites over 67.5% of top
130 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.569 0.834 0.916 37.5451 4.03
2 0.106 0.128 0.780 37.4949 4.02
3 0.569 0.834 0.915 37.4675 4.02
#SITES = 130: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.545134
2 37.494850
3 37.467508
4 37.466381
5 36.274101
6 35.789698
7 35.652451
8 35.629457
9 35.578642
10 35.564260
11 35.562505
12 35.561956
13 35.551297
14 35.521207
15 35.515153
16 35.376323
17 35.363835
18 35.335086
19 35.333483
20 35.319045
21 35.292169
22 35.275617
23 35.220858
24 35.149903
25 35.139564
26 34.997211
27 34.969198
28 34.821676
29 34.711942
30 34.552156
31 34.516338
32 34.488946
33 34.358149
34 34.267128
35 34.101661
36 33.911748
37 33.906238
38 33.725934
39 33.674126
40 33.664858
41 33.654650
42 33.612249
43 33.581410
44 33.578219
45 33.484114
46 33.459381
47 33.444927
48 33.426738
49 33.389137
50 33.377222
51 33.360879
52 33.352791
53 33.350017
54 33.336464
55 33.293676
56 33.264131
57 33.241957
58 33.129402
59 32.984918
60 32.919226
61 32.916034
62 32.912031
63 32.866181
64 32.856711
65 32.775458
66 32.715311
67 32.639007
68 32.592901
69 32.589811
70 32.584485
71 32.571585
72 32.565151
73 32.527329
74 32.505003
75 32.454677
76 32.451893
77 32.429050
78 32.359619
79 32.346658
80 32.304789
81 32.256798
82 32.250284
83 32.232314
84 32.225600
85 32.153980
86 32.147572
87 32.145859
88 32.144582
89 32.123771
90 32.083714
91 32.072374
92 32.061031
93 32.059052
94 32.044030
95 32.043308
96 32.034935
97 32.023988
98 32.016869
99 32.007246
100 31.991779
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #2 of 14
0% 100%
|==| DONE
Top 130 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #2 of 14
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 70 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.569 0.834 0.915 +29.02 4.02 0 2 37.47/ 37.55
2 2 0.106 0.128 0.780 +28.57 4.02 11 2 37.49/ 37.49
3 15 0.762 0.556 0.549 +27.60 3.58 12 4 35.52/ 35.56
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.018389 2
2 28.574068 2
3 27.603249 4
$$
SET #3 of 17 TRIAL #3 of 14
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9237
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.3781 (4.49)
Highest Score (Z-score): 37.2889 (3.99)
Lowest Score (Z-score): 2.10493 (-3.85)
Finding symmetry equivalents...
Done
1086 unique interpolated peaks in FTF
Storing points...
Done
1086 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 128 sites over 67.5% of top
128 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.655 0.003 0.011 37.4468 4.02
2 0.656 0.003 0.012 37.4012 4.01
3 0.105 0.143 0.775 36.7182 3.86
#SITES = 128: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.446830
2 37.401234
3 36.718163
4 36.640893
5 36.479697
6 36.450422
7 35.659996
8 35.448172
9 35.407428
10 35.403640
11 35.382402
12 35.281285
13 35.255195
14 35.242898
15 35.136424
16 35.029686
17 35.026822
18 35.015942
19 34.850643
20 34.845772
21 34.767793
22 34.647536
23 34.590424
24 34.569037
25 34.536880
26 34.516014
27 34.475357
28 34.464357
29 34.424587
30 34.420063
31 34.384564
32 34.335298
33 34.329965
34 34.293782
35 34.029993
36 33.909842
37 33.827140
38 33.821415
39 33.809128
40 33.789384
41 33.785855
42 33.720719
43 33.701214
44 33.696853
45 33.578713
46 33.438557
47 33.404745
48 33.366741
49 33.345335
50 33.335011
51 33.291869
52 33.274919
53 33.269647
54 33.246359
55 33.206144
56 33.205220
57 33.185878
58 33.184767
59 33.176856
60 33.175206
61 33.096151
62 33.091367
63 33.042321
64 32.935724
65 32.785224
66 32.752735
67 32.743243
68 32.737531
69 32.674112
70 32.652541
71 32.639118
72 32.586561
73 32.569878
74 32.564157
75 32.545499
76 32.532768
77 32.531471
78 32.517286
79 32.515695
80 32.429211
81 32.425123
82 32.418035
83 32.407759
84 32.390089
85 32.380804
86 32.376243
87 32.371658
88 32.368855
89 32.360657
90 32.348248
91 32.335865
92 32.320986
93 32.310975
94 32.307331
95 32.303916
96 32.296565
97 32.267793
98 32.245979
99 32.191872
100 32.171611
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #3 of 14
0% 100%
|==| DONE
Top 128 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #3 of 14
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 66 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.655 0.003 0.011 +28.45 4.02 0 2 37.45/ 37.45
2 3 0.105 0.143 0.775 +27.91 3.86 11 1 36.72/ 36.72
3 4 0.866 0.853 0.969 +27.85 3.85 7 1 36.64/ 36.64
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.453801 2
2 27.910841 1
3 27.845527 1
$$
SET #3 of 17 TRIAL #4 of 14
---------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5991
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.3269 (4.55)
Highest Score (Z-score): 36.6842 (4.26)
Lowest Score (Z-score): -0.34739 (-3.89)
Finding symmetry equivalents...
Done
1149 unique interpolated peaks in FTF
Storing points...
Done
1149 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.108 0.150 0.773 36.7756 4.28
2 0.742 0.133 0.298 36.6171 4.24
3 0.741 0.132 0.297 36.5779 4.23
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.775614
2 36.617137
3 36.577885
4 36.144607
5 35.946943
6 35.810740
7 35.693923
8 35.689326
9 33.379557
10 33.345068
11 33.164677
12 32.998340
13 32.995421
14 32.973311
15 32.971444
16 32.641184
17 32.520378
18 32.500106
19 32.349743
20 32.349108
21 32.253294
22 32.194570
23 32.147062
24 32.031942
25 32.030182
26 32.017327
27 32.000500
28 31.990559
29 31.966189
30 31.841932
31 31.764418
32 31.750735
33 31.740795
34 31.731366
35 31.639061
36 31.568353
37 31.528109
38 31.519719
39 31.413564
40 31.410004
41 31.322321
42 31.307194
43 31.232231
44 31.231852
45 31.202180
46 31.198207
47 31.191601
48 31.189662
49 31.175357
50 31.156651
51 31.107795
52 31.105695
53 31.009884
54 30.998099
55 30.978461
56 30.961401
57 30.919744
58 30.903165
59 30.857082
60 30.796253
61 30.761619
62 30.759353
63 30.731202
64 30.726014
65 30.721090
66 30.709469
67 30.703797
68 30.632017
69 30.621593
70 30.593185
71 30.528816
72 30.505751
73 30.491034
74 30.484260
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #4 of 14
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #4 of 14
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.108 0.150 0.773 +28.22 4.28 0 1 36.78/ 36.78
2 3 0.741 0.132 0.297 +27.81 4.23 14 2 36.58/ 36.62
3 8 0.847 0.335 0.092 +27.08 4.04 12 2 35.69/ 35.69
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.223731 1
2 27.813514 2
3 27.076318 2
$$
SET #3 of 17 TRIAL #5 of 14
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.7677
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9646 (4.88)
Highest Score (Z-score): 42.716 (5.28)
Lowest Score (Z-score): -3.40552 (-4.17)
Finding symmetry equivalents...
Done
1075 unique interpolated peaks in FTF
Storing points...
Done
1075 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.264 0.764 0.808 42.7567 5.28
2 0.265 0.765 0.808 42.7139 5.28
3 0.955 0.883 0.656 38.0830 4.33
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 42.756748
2 42.713873
3 38.083047
4 37.557741
5 36.950856
6 36.946880
7 36.811190
8 36.728486
9 36.682720
10 36.553097
11 36.551810
12 36.271392
13 36.108299
14 34.546658
15 34.530504
16 34.505901
17 34.446771
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #5 of 14
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #5 of 14
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.265 0.765 0.808 +31.84 5.28 0 2 42.71/ 42.76
2 3 0.955 0.883 0.656 +27.50 4.33 9 1 38.08/ 38.08
3 7 0.253 0.907 0.955 +27.34 4.07 5 1 36.81/ 36.81
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.836347 2
2 27.504508 1
3 27.337208 1
$$
SET #3 of 17 TRIAL #6 of 14
---------------------------
Search Euler = 279.0 80.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8935
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9849 (4.56)
Highest Score (Z-score): 37.4528 (4.49)
Lowest Score (Z-score): -3.95649 (-4.59)
Finding symmetry equivalents...
Done
1054 unique interpolated peaks in FTF
Storing points...
Done
1054 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.733 0.780 0.987 37.4969 4.50
2 0.785 0.429 0.824 35.3495 4.03
3 0.785 0.430 0.824 35.3276 4.02
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.496857
2 35.349517
3 35.327599
4 33.870325
5 33.711857
6 33.482822
7 33.456620
8 33.417893
9 33.405034
10 33.391049
11 33.386671
12 33.268862
13 33.023236
14 32.932278
15 32.916012
16 32.693932
17 32.566338
18 32.557402
19 32.458419
20 32.455283
21 32.432495
22 32.376984
23 32.358330
24 32.353969
25 32.352811
26 32.206012
27 32.123481
28 32.122427
29 32.119007
30 32.108662
31 32.087019
32 32.004284
33 31.989247
34 31.960363
35 31.873478
36 31.870798
37 31.868065
38 31.836208
39 31.773777
40 31.768132
41 31.715797
42 31.686235
43 31.665228
44 31.659146
45 31.649294
46 31.642778
47 31.618135
48 31.508706
49 31.495666
50 31.488627
51 31.483515
52 31.455467
53 31.452683
54 31.447838
55 31.417350
56 31.329899
57 31.302054
58 31.239420
59 31.191621
60 31.125061
61 31.002348
62 30.986486
63 30.974277
64 30.947449
65 30.907765
66 30.899250
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #6 of 14
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #6 of 14
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.733 0.780 0.987 +29.74 4.50 0 1 37.50/ 37.50
2 3 0.785 0.430 0.824 +27.06 4.02 8 2 35.33/ 35.35
3 4 0.803 0.467 0.855 +25.48 3.70 8 3 33.87/ 33.87
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.743876 1
2 27.064873 2
3 25.479926 3
$$
SET #3 of 17 TRIAL #7 of 14
---------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9613
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8007 (4.56)
Highest Score (Z-score): 36.7901 (4.39)
Lowest Score (Z-score): -4.54797 (-4.69)
Finding symmetry equivalents...
Done
1018 unique interpolated peaks in FTF
Storing points...
Done
1018 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.733 0.778 0.988 36.9057 4.41
2 0.733 0.778 0.988 36.8979 4.41
3 0.780 0.427 0.822 36.0843 4.23
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.905746
2 36.897851
3 36.084316
4 34.754133
5 33.744830
6 33.685901
7 33.460793
8 33.454581
9 33.270536
10 33.198182
11 33.122569
12 32.775699
13 32.676646
14 32.658727
15 32.654867
16 32.630106
17 32.528118
18 32.426495
19 32.421918
20 32.362070
21 32.351316
22 32.257905
23 32.247443
24 32.206475
25 31.968320
26 31.928661
27 31.879737
28 31.847700
29 31.841604
30 31.821398
31 31.796289
32 31.789319
33 31.631478
34 31.620325
35 31.593868
36 31.585584
37 31.578553
38 31.554323
39 31.528934
40 31.512643
41 31.482348
42 31.480867
43 31.472496
44 31.384786
45 31.362708
46 31.279909
47 31.176118
48 31.111470
49 31.107884
50 31.084400
51 31.035221
52 30.797700
53 30.768559
54 30.760168
55 30.739828
56 30.675575
57 30.577556
58 30.517743
59 30.515847
60 30.495445
61 30.469446
62 30.428239
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #7 of 14
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #7 of 14
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.733 0.778 0.988 +29.02 4.41 0 2 36.91/ 36.91
2 3 0.780 0.427 0.822 +27.54 4.23 8 1 36.08/ 36.08
3 4 0.661 0.879 0.312 +26.77 3.94 9 1 34.75/ 34.75
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.015625 2
2 27.538118 1
3 26.774843 1
$$
SET #3 of 17 TRIAL #8 of 14
---------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5391
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6024 (4.72)
Highest Score (Z-score): 39.0678 (4.76)
Lowest Score (Z-score): -2.59777 (-4.06)
Finding symmetry equivalents...
Done
973 unique interpolated peaks in FTF
Storing points...
Done
973 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.254 0.766 0.812 39.1666 4.78
2 0.254 0.767 0.812 39.1441 4.77
3 0.212 0.137 0.002 36.7433 4.26
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.166553
2 39.144106
3 36.743336
4 36.547484
5 36.473700
6 36.215306
7 34.950959
8 34.159623
9 34.117880
10 33.795142
11 33.406549
12 33.402693
13 33.232788
14 33.204910
15 33.189456
16 32.846610
17 32.823739
18 32.745029
19 32.744277
20 32.484923
21 32.283146
22 31.938762
23 31.912780
24 31.882470
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #8 of 14
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #8 of 14
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.254 0.767 0.812 +29.36 4.77 0 2 39.14/ 39.17
2 4 0.215 0.031 0.972 +26.99 4.22 7 2 36.55/ 36.55
3 3 0.212 0.137 0.002 +26.59 4.26 9 1 36.74/ 36.74
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.364078 2
2 26.991948 2
3 26.589517 1
$$
SET #3 of 17 TRIAL #9 of 14
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5445
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6109 (4.76)
Highest Score (Z-score): 40.2847 (4.97)
Lowest Score (Z-score): -3.30376 (-4.18)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.260 0.771 0.808 40.4209 5.00
2 0.259 0.770 0.808 40.4091 5.00
3 0.250 0.145 0.017 36.0215 4.08
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.420941
2 40.409084
3 36.021494
4 35.661010
5 35.488756
6 35.377518
7 34.653379
8 34.233400
9 34.134865
10 34.120266
11 33.972580
12 33.910475
13 33.761993
14 33.742425
15 33.658631
16 33.618833
17 33.466884
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #9 of 14
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #9 of 14
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.259 0.770 0.808 +30.17 5.00 0 2 40.41/ 40.42
2 6 0.048 0.483 0.388 +26.18 3.94 11 1 35.38/ 35.38
3 3 0.250 0.145 0.017 +25.93 4.08 9 1 36.02/ 36.02
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.170369 2
2 26.178921 1
3 25.931757 1
$$
SET #3 of 17 TRIAL #10 of 14
----------------------------
Search Euler = 278.4 72.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6475
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7025 (4.53)
Highest Score (Z-score): 36.8419 (4.45)
Lowest Score (Z-score): -5.56151 (-4.91)
Finding symmetry equivalents...
Done
1008 unique interpolated peaks in FTF
Storing points...
Done
1008 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.729 0.778 0.990 37.0506 4.49
2 0.729 0.777 0.990 37.0493 4.49
3 0.465 0.044 0.045 35.6276 4.18
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.050608
2 37.049266
3 35.627643
4 35.084496
5 35.078484
6 34.551100
7 34.416930
8 34.409087
9 33.231648
10 33.229716
11 32.977673
12 32.933371
13 32.849295
14 32.663399
15 32.544270
16 32.465262
17 32.431617
18 32.400342
19 32.317369
20 32.292231
21 32.192320
22 32.048263
23 31.986686
24 31.868803
25 31.849123
26 31.837985
27 31.803908
28 31.744497
29 31.737960
30 31.705007
31 31.608096
32 31.477308
33 31.464003
34 31.421784
35 31.411845
36 31.401250
37 31.400331
38 31.187865
39 31.178528
40 31.138560
41 31.135528
42 31.130132
43 31.123318
44 31.095371
45 31.083033
46 31.008347
47 31.006552
48 31.004778
49 31.002747
50 30.897077
51 30.885579
52 30.871880
53 30.841463
54 30.820773
55 30.798310
56 30.757876
57 30.729349
58 30.695644
59 30.669238
60 30.650536
61 30.645251
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #10 of 14
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #10 of 14
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.729 0.777 0.990 +28.88 4.49 0 2 37.05/ 37.05
2 4 0.776 0.421 0.821 +26.42 4.06 8 2 35.08/ 35.08
3 8 0.657 0.879 0.308 +26.23 3.91 9 2 34.41/ 34.42
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.876911 2
2 26.420202 2
3 26.230754 2
$$
SET #3 of 17 TRIAL #11 of 14
----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9905
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8996 (4.72)
Highest Score (Z-score): 38.2001 (4.72)
Lowest Score (Z-score): -5.88943 (-4.62)
Finding symmetry equivalents...
Done
1142 unique interpolated peaks in FTF
Storing points...
Done
1142 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.486 0.085 0.041 38.3754 4.76
2 0.355 0.755 0.955 34.9903 4.04
3 0.354 0.753 0.954 34.9683 4.04
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.375443
2 34.990300
3 34.968325
4 34.347628
5 33.929896
6 33.093008
7 33.050585
8 32.820644
9 32.815866
10 32.730894
11 32.549060
12 32.490214
13 32.339742
14 32.262971
15 32.157651
16 31.960898
17 31.867178
18 31.847815
19 31.780559
20 31.638601
21 31.618382
22 31.541779
23 31.412745
24 31.356851
25 31.337128
26 31.315848
27 31.266868
28 31.076868
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #11 of 14
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #11 of 14
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.486 0.085 0.041 +28.87 4.76 0 1 38.38/ 38.38
2 3 0.354 0.753 0.954 +26.56 4.04 6 2 34.97/ 34.99
3 4 0.722 0.001 0.425 +25.71 3.91 12 1 34.35/ 34.35
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.865459 1
2 26.558826 2
3 25.710520 1
$$
SET #3 of 17 TRIAL #12 of 14
----------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7419
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5763 (4.73)
Highest Score (Z-score): 36.0434 (4.32)
Lowest Score (Z-score): -7.9704 (-4.97)
Finding symmetry equivalents...
Done
1044 unique interpolated peaks in FTF
Storing points...
Done
1044 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.481 0.087 0.038 36.1245 4.34
2 0.358 0.743 0.946 34.6070 4.02
3 0.359 0.745 0.947 34.6048 4.02
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.124473
2 34.606956
3 34.604825
4 34.029203
5 33.165777
6 33.094360
7 32.908916
8 32.800181
9 32.121610
10 31.989161
11 31.652980
12 31.501829
13 31.500866
14 31.468033
15 31.429631
16 31.422831
17 31.392969
18 31.276102
19 31.113969
20 31.108771
21 30.884809
22 30.843698
23 30.832085
24 30.824933
25 30.603847
26 30.597585
27 30.551564
28 30.547955
29 30.547400
30 30.508231
31 30.279955
32 30.254634
33 30.210369
34 30.203460
35 30.176207
36 29.929127
37 29.857662
38 29.819941
39 29.808338
40 29.730476
41 29.693835
42 29.615603
43 29.529140
44 29.512265
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #12 of 14
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #12 of 14
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.481 0.087 0.038 +26.86 4.34 0 1 36.12/ 36.12
2 3 0.359 0.745 0.947 +26.08 4.02 6 4 34.60/ 34.61
3 5 0.720 0.007 0.432 +24.59 3.72 12 2 33.17/ 33.17
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.855820 1
2 26.084397 4
3 24.588774 2
$$
SET #3 of 17 TRIAL #13 of 14
----------------------------
Search Euler = 327.3 8.7 82.4, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7621
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.323 (4.69)
Highest Score (Z-score): 37.0696 (4.64)
Lowest Score (Z-score): -7.80276 (-4.93)
Finding symmetry equivalents...
Done
1097 unique interpolated peaks in FTF
Storing points...
Done
1097 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.480 0.077 0.034 37.2143 4.67
2 0.327 0.701 0.918 35.4736 4.30
3 0.327 0.701 0.918 35.4440 4.29
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.214296
2 35.473552
3 35.444040
4 33.967637
5 31.595319
6 31.478229
7 31.444783
8 31.415764
9 31.195452
10 31.174356
11 31.172407
12 31.056763
13 31.007081
14 30.888766
15 30.849563
16 30.806113
17 30.802149
18 30.741020
19 30.729059
20 30.718290
21 30.716038
22 30.663562
23 30.551073
24 30.546843
25 30.537497
26 30.500349
27 30.497094
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #13 of 14
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #13 of 14
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.480 0.077 0.034 +27.40 4.67 0 1 37.21/ 37.21
2 2 0.327 0.701 0.918 +26.03 4.30 7 2 35.47/ 35.47
3 4 0.260 0.296 0.167 +24.85 3.97 8 1 33.97/ 33.97
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.402836 1
2 26.030923 2
3 24.845487 1
$$
SET #3 of 17 TRIAL #14 of 14
----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2112
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8097 (4.69)
Highest Score (Z-score): 33.7593 (4.04)
Lowest Score (Z-score): -9.76908 (-5.24)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.345 0.728 0.938 33.7774 4.04
2 0.344 0.727 0.937 33.7414 4.04
3 0.354 0.740 0.938 33.3820 3.96
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.777415
2 33.741379
3 33.381998
4 33.211763
5 32.790132
6 32.517993
7 32.140404
8 32.102880
9 31.639817
10 31.628248
11 31.098725
12 30.784755
13 30.768423
14 30.764980
15 30.510673
16 30.491874
17 30.404818
18 30.370412
19 30.351195
20 30.281907
21 30.213158
22 30.209251
23 30.177207
24 30.170428
25 30.168318
26 29.782523
27 29.677507
28 29.651340
29 29.643886
30 29.556088
31 29.546022
32 29.434317
33 29.323071
34 29.239217
35 29.204553
36 29.130304
37 29.066120
38 28.993538
39 28.987246
40 28.985804
41 28.831437
42 28.734177
43 28.726232
44 28.505253
45 28.458176
46 28.454184
47 28.451038
48 28.450892
49 28.448715
50 28.443067
51 28.430735
52 28.428455
53 28.402751
54 28.395569
55 28.270096
56 28.255442
57 28.252091
58 28.201509
59 28.192266
60 28.179716
61 28.130520
62 27.986604
63 27.984004
64 27.977843
65 27.967935
66 27.891952
67 27.877649
68 27.858020
69 27.828939
70 27.807865
71 27.792680
72 27.789087
73 27.782496
74 27.771780
75 27.769699
76 27.763326
77 27.751239
78 27.636248
79 27.627495
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 17 TRIAL #14 of 14
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 17 TRIAL #14 of 14
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.345 0.728 0.938 +25.13 4.04 0 4 33.78/ 33.78
2 6 0.948 0.991 0.284 +24.17 3.78 13 2 32.52/ 32.52
3 4 0.477 0.074 0.038 +23.85 3.92 6 1 33.21/ 33.21
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.127316 4
2 24.172387 2
3 23.845839 1
$$
-----------------------------
TRANSLATION FUNCTION #4 OF 17
-----------------------------
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Set #4: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
This TF set has 23 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 91.9 110.2 136.6 autoMR
3 269.9 71.6 319.6 autoMR
4 291.4 10.5 120.2 autoMR
5 319.7 14.8 102.0 autoMR
6 332.7 8.4 79.3 autoMR
7 275.2 115.1 138.1 autoMR
8 89.0 67.2 321.7 autoMR
9 294.5 14.5 120.8 autoMR
10 87.0 109.6 137.6 autoMR
11 268.2 66.7 321.1 autoMR
12 272.3 15.5 138.8 autoMR
13 91.7 61.9 322.9 autoMR
14 89.9 104.7 127.6 autoMR
15 272.4 115.1 146.5 autoMR
16 273.0 114.5 130.3 autoMR
17 92.7 113.1 132.4 autoMR
18 345.0 2.4 63.7 autoMR
19 202.1 172.1 256.5 autoMR
20 192.8 2.4 46.8 autoMR
21 303.2 17.1 120.3 autoMR
22 341.4 14.4 78.6 autoMR
23 93.9 69.4 316.4 autoMR
SET #4 of 17 TRIAL #1 of 23
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4181
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.5365 (4.56)
Highest Score (Z-score): 36.5897 (3.95)
Lowest Score (Z-score): -0.579496 (-4.19)
Finding symmetry equivalents...
Done
1056 unique interpolated peaks in FTF
Storing points...
Done
1056 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 102 sites over 67.5% of top
102 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.573 0.468 0.986 36.7490 3.99
2 0.573 0.468 0.986 36.7356 3.99
3 0.134 0.023 0.653 36.4818 3.93
#SITES = 102: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.749045
2 36.735589
3 36.481778
4 35.569373
5 35.547588
6 35.335152
7 35.307563
8 35.149241
9 35.111891
10 35.064749
11 35.058219
12 34.970805
13 34.969035
14 34.895471
15 34.495600
16 34.482126
17 34.462705
18 34.408183
19 34.403994
20 34.352385
21 34.026870
22 33.753937
23 33.745696
24 33.652386
25 33.645170
26 33.622834
27 33.598258
28 33.525929
29 33.499853
30 33.467715
31 33.378970
32 33.371302
33 33.285128
34 33.252243
35 33.231348
36 33.203623
37 33.107754
38 33.097916
39 33.045563
40 32.793566
41 32.744386
42 32.641592
43 32.612079
44 32.583642
45 32.574489
46 32.557769
47 32.447732
48 32.441326
49 32.419072
50 32.395455
51 32.343017
52 32.232006
53 32.218931
54 32.154965
55 32.141300
56 32.091640
57 31.989996
58 31.983324
59 31.970227
60 31.920151
61 31.827451
62 31.808455
63 31.750525
64 31.719356
65 31.637327
66 31.636277
67 31.589632
68 31.588485
69 31.568978
70 31.543916
71 31.480545
72 31.477658
73 31.473834
74 31.396108
75 31.376637
76 31.363507
77 31.358289
78 31.353288
79 31.352830
80 31.332392
81 31.322864
82 31.254981
83 31.240331
84 31.236519
85 31.231729
86 31.223648
87 31.222274
88 31.213749
89 31.201043
90 31.183502
91 31.134919
92 31.106721
93 31.088813
94 31.065149
95 31.038966
96 31.036469
97 31.022636
98 31.013501
99 30.887475
100 30.875643
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #1 of 23
0% 100%
|==| DONE
Top 102 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #1 of 23
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.573 0.468 0.986 +27.79 3.99 0 2 36.74/ 36.75
2 3 0.134 0.023 0.653 +27.50 3.93 11 1 36.48/ 36.48
3 10 0.548 0.915 0.601 +26.62 3.62 14 2 35.06/ 35.06
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.789620 2
2 27.495270 1
3 26.621963 2
$$
SET #4 of 17 TRIAL #2 of 23
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.7423
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6146 (4.96)
Highest Score (Z-score): 40.4351 (4.80)
Lowest Score (Z-score): -3.56273 (-4.07)
Finding symmetry equivalents...
Done
838 unique interpolated peaks in FTF
Storing points...
Done
838 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.472 0.961 0.882 40.4664 4.81
2 0.462 0.959 0.874 39.9786 4.71
3 0.263 0.085 0.005 39.9747 4.71
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.466393
2 39.978588
3 39.974702
4 39.784467
5 37.617782
6 37.582795
7 37.112450
8 37.074928
9 36.855657
10 36.238077
11 35.393403
12 35.337993
13 34.863776
14 34.790829
15 34.684485
16 34.623678
17 34.598530
18 34.290407
19 34.066466
20 33.803323
21 33.787996
22 33.787621
23 33.696615
24 33.644903
25 33.636971
26 33.627695
27 33.623153
28 33.480873
29 33.459664
30 33.409110
31 33.221142
32 33.159192
33 32.860971
34 32.818488
35 32.737366
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #2 of 23
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #2 of 23
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.472 0.961 0.882 +31.36 4.81 0 3 40.47/ 40.47
2 3 0.263 0.085 0.005 +29.59 4.71 7 1 39.97/ 39.97
3 8 0.182 0.441 0.847 +27.93 4.13 9 3 37.07/ 37.11
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.360972 3
2 29.593154 1
3 27.927917 3
$$
SET #4 of 17 TRIAL #3 of 23
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6533
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0384 (4.70)
Highest Score (Z-score): 36.0755 (4.05)
Lowest Score (Z-score): -3.42206 (-4.35)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 103 sites over 67.5% of top
103 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.587 0.216 0.017 36.0958 4.05
2 0.085 0.483 0.007 35.7334 3.98
3 0.084 0.483 0.007 35.6977 3.97
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.095758
2 35.733382
3 35.697680
4 35.593592
5 34.573875
6 34.255629
7 34.206858
8 33.771918
9 33.762961
10 33.760375
11 33.724659
12 33.118402
13 33.114098
14 33.058067
15 32.999810
16 32.949810
17 32.946240
18 32.913393
19 32.835451
20 32.711134
21 32.496068
22 32.458739
23 32.434128
24 32.410816
25 32.399323
26 32.389593
27 32.383273
28 32.372568
29 32.224220
30 32.207489
31 32.154075
32 32.148795
33 32.119882
34 32.112200
35 32.076342
36 32.073284
37 32.065321
38 31.970203
39 31.968965
40 31.941556
41 31.918585
42 31.915462
43 31.910074
44 31.901855
45 31.893199
46 31.868442
47 31.865145
48 31.825637
49 31.787833
50 31.747426
51 31.609034
52 31.604453
53 31.579384
54 31.477482
55 31.464684
56 31.445840
57 31.430891
58 31.387954
59 31.379728
60 31.318447
61 31.286443
62 31.206134
63 31.173468
64 31.135744
65 31.125828
66 31.100827
67 31.048079
68 31.025438
69 30.909890
70 30.761624
71 30.757831
72 30.756560
73 30.742767
74 30.713773
75 30.711856
76 30.689338
77 30.683274
78 30.635930
79 30.632818
80 30.620092
81 30.614336
82 30.596426
83 30.537523
84 30.533516
85 30.461038
86 30.453319
87 30.447767
88 30.425262
89 30.292913
90 30.232467
91 30.199897
92 30.197160
93 30.159508
94 30.151679
95 30.056675
96 30.019098
97 29.997292
98 29.996425
99 29.961871
100 29.949118
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #3 of 23
0% 100%
|==| DONE
Top 103 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #3 of 23
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.587 0.216 0.017 +26.88 4.05 0 1 36.10/ 36.10
2 4 0.574 0.473 0.983 +26.11 3.95 6 1 35.59/ 35.59
3 6 0.424 0.235 0.847 +25.49 3.66 6 2 34.26/ 34.26
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.875419 1
2 26.110790 1
3 25.493473 2
$$
SET #4 of 17 TRIAL #4 of 23
---------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2831
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.94 (4.79)
Highest Score (Z-score): 41.2432 (5.28)
Lowest Score (Z-score): -4.02036 (-4.17)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.464 0.098 0.038 41.4958 5.33
2 0.464 0.097 0.038 41.4682 5.33
3 0.189 0.836 0.010 36.5268 4.30
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.495762
2 41.468176
3 36.526850
4 36.505732
5 35.455904
6 35.405227
7 34.338041
8 34.322971
9 34.246215
10 33.797184
11 33.772278
12 33.768272
13 33.336050
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #4 of 23
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #4 of 23
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.464 0.098 0.038 +32.06 5.33 0 2 41.50/ 41.50
2 4 0.190 0.836 0.010 +27.72 4.29 5 2 36.51/ 36.53
3 6 0.567 0.003 0.144 +26.46 4.06 5 2 35.41/ 35.46
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.059680 2
2 27.722683 2
3 26.457362 2
$$
SET #4 of 17 TRIAL #5 of 23
---------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2453
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6948 (4.56)
Highest Score (Z-score): 35.3771 (4.10)
Lowest Score (Z-score): -6.19751 (-5.03)
Finding symmetry equivalents...
Done
1044 unique interpolated peaks in FTF
Storing points...
Done
1044 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.875 0.982 0.569 35.5918 4.15
2 0.875 0.982 0.569 35.5660 4.14
3 0.457 0.096 0.040 35.1132 4.04
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.591833
2 35.566018
3 35.113152
4 34.902364
5 34.881129
6 34.714470
7 34.176729
8 33.769559
9 33.716968
10 33.684998
11 33.305092
12 33.203524
13 33.169532
14 32.882511
15 32.606216
16 32.590718
17 32.586041
18 32.585269
19 32.583512
20 32.556540
21 32.188929
22 32.155383
23 32.082113
24 31.893490
25 31.863889
26 31.832516
27 31.808381
28 31.804623
29 31.778669
30 31.753526
31 31.725902
32 31.704277
33 31.670978
34 31.622835
35 31.597188
36 31.354366
37 31.354247
38 31.341176
39 31.335851
40 31.330225
41 31.328265
42 31.214572
43 31.131916
44 31.120777
45 31.095190
46 31.093265
47 31.080204
48 31.052223
49 31.029944
50 30.992592
51 30.945933
52 30.930816
53 30.826508
54 30.800163
55 30.734458
56 30.730157
57 30.716451
58 30.681897
59 30.630850
60 30.619782
61 30.588652
62 30.554058
63 30.524457
64 30.497769
65 30.490093
66 30.449560
67 30.439594
68 30.429974
69 30.425660
70 30.425520
71 30.423670
72 30.403443
73 30.377152
74 30.312790
75 30.305477
76 30.121539
77 30.087177
78 30.084513
79 30.037837
80 29.973587
81 29.935936
82 29.855921
83 29.791226
84 29.787480
85 29.774527
86 29.715248
87 29.643802
88 29.611595
89 29.596508
90 29.575303
91 29.510872
92 29.464484
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #5 of 23
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #5 of 23
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.875 0.982 0.569 +27.58 4.15 0 2 35.59/ 35.59
2 3 0.457 0.096 0.040 +26.57 4.04 16 2 35.11/ 35.11
3 5 0.047 0.076 0.484 +26.29 3.99 4 2 34.88/ 34.90
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.579489 2
2 26.567378 2
3 26.286569 2
$$
SET #4 of 17 TRIAL #6 of 23
---------------------------
Search Euler = 332.7 8.4 79.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1063
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0686 (4.64)
Highest Score (Z-score): 39.0471 (4.95)
Lowest Score (Z-score): -4.40493 (-4.41)
Finding symmetry equivalents...
Done
1001 unique interpolated peaks in FTF
Storing points...
Done
1001 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.465 0.098 0.037 39.2334 4.99
2 0.465 0.097 0.037 39.1764 4.98
3 0.183 0.828 0.001 36.3640 4.37
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.233412
2 39.176415
3 36.364035
4 35.857566
5 34.728057
6 33.132855
7 33.080818
8 33.030026
9 33.022655
10 32.809365
11 32.623927
12 32.585980
13 32.555537
14 32.390853
15 32.380924
16 32.244377
17 32.027563
18 32.021468
19 31.971678
20 31.916184
21 31.892073
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #6 of 23
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #6 of 23
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.465 0.098 0.037 +30.17 4.99 0 2 39.23/ 39.23
2 3 0.183 0.828 0.001 +27.57 4.37 6 1 36.36/ 36.36
3 4 0.699 0.004 0.956 +26.56 4.26 6 1 35.86/ 35.86
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.166834 2
2 27.573431 1
3 26.560920 1
$$
SET #4 of 17 TRIAL #7 of 23
---------------------------
Search Euler = 275.2 115.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2504
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3868 (4.70)
Highest Score (Z-score): 35.9215 (4.15)
Lowest Score (Z-score): -5.14013 (-4.58)
Finding symmetry equivalents...
Done
918 unique interpolated peaks in FTF
Storing points...
Done
918 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.536 0.667 0.943 35.9680 4.16
2 0.537 0.945 0.954 34.7771 3.91
3 0.537 0.945 0.953 34.7687 3.91
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.968016
2 34.777093
3 34.768675
4 34.679168
5 34.593283
6 34.100188
7 33.997005
8 33.987113
9 33.971816
10 33.926514
11 33.837555
12 33.076901
13 33.032313
14 32.909636
15 32.847107
16 32.816502
17 32.696786
18 32.693684
19 32.550401
20 32.490367
21 32.486258
22 32.346643
23 32.338815
24 32.329553
25 32.314073
26 32.301765
27 32.218490
28 32.212917
29 32.173121
30 31.937463
31 31.870269
32 31.831626
33 31.705383
34 31.582463
35 31.515133
36 31.360822
37 31.351045
38 31.295088
39 31.282495
40 31.256866
41 31.235012
42 31.105144
43 31.071674
44 31.054665
45 31.054053
46 31.036465
47 30.994435
48 30.981800
49 30.978015
50 30.938176
51 30.911083
52 30.838469
53 30.651177
54 30.626312
55 30.484282
56 30.479629
57 30.316436
58 30.227856
59 30.219924
60 30.171282
61 30.116068
62 30.110499
63 30.103087
64 30.101065
65 30.099006
66 30.095616
67 30.073583
68 30.071599
69 30.042645
70 30.042066
71 30.028717
72 30.024204
73 30.009576
74 29.961637
75 29.946036
76 29.944039
77 29.926987
78 29.919156
79 29.909369
80 29.902942
81 29.886773
82 29.807006
83 29.699505
84 29.677694
85 29.671799
86 29.664154
87 29.652499
88 29.641924
89 29.637890
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #7 of 23
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #7 of 23
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.536 0.667 0.943 +26.66 4.16 0 1 35.97/ 35.97
2 7 0.287 0.113 0.958 +26.05 3.74 10 2 34.00/ 34.00
3 5 0.830 0.476 0.990 +25.78 3.87 9 1 34.59/ 34.59
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.662189 1
2 26.046907 2
3 25.775813 1
$$
SET #4 of 17 TRIAL #8 of 23
---------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0355
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.9397 (4.61)
Highest Score (Z-score): 36.4538 (4.45)
Lowest Score (Z-score): -4.971 (-4.54)
Finding symmetry equivalents...
Done
951 unique interpolated peaks in FTF
Storing points...
Done
951 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.721 0.581 0.965 36.6034 4.49
2 0.502 0.964 0.206 34.8955 4.12
3 0.503 0.965 0.206 34.8653 4.11
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.603403
2 34.895475
3 34.865277
4 34.712045
5 34.703286
6 34.315698
7 33.610297
8 33.586728
9 33.517764
10 33.513549
11 32.515605
12 32.503976
13 32.481809
14 32.480424
15 32.479534
16 32.457236
17 32.393894
18 32.376962
19 32.288464
20 31.774295
21 31.687873
22 31.673475
23 31.457881
24 31.456868
25 31.453144
26 31.438934
27 31.402136
28 31.329841
29 31.311782
30 31.298774
31 31.272830
32 31.086547
33 31.086162
34 31.007633
35 30.924195
36 30.913111
37 30.904182
38 30.632405
39 30.562283
40 30.559523
41 30.320995
42 30.318990
43 30.306820
44 30.304318
45 30.066412
46 29.975416
47 29.968781
48 29.952726
49 29.943895
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #8 of 23
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #8 of 23
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.721 0.581 0.965 +28.01 4.49 0 1 36.60/ 36.60
2 2 0.502 0.964 0.206 +25.60 4.12 12 2 34.90/ 34.90
3 6 0.970 0.582 0.062 +25.52 3.99 6 1 34.32/ 34.32
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.014724 1
2 25.599072 2
3 25.523923 1
$$
SET #4 of 17 TRIAL #9 of 23
---------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0321
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4153 (4.74)
Highest Score (Z-score): 39.6781 (5.12)
Lowest Score (Z-score): -6.77455 (-4.69)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 12 sites over 67.5% of top
12 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.468 0.104 0.041 39.8855 5.17
2 0.467 0.103 0.041 39.8338 5.16
3 0.170 0.843 0.012 35.3399 4.21
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.885486
2 39.833796
3 35.339878
4 34.537358
5 33.175231
6 33.153867
7 33.122964
8 32.722291
9 32.537551
10 32.502951
11 32.037264
12 32.035556
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #9 of 23
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #9 of 23
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.468 0.104 0.041 +30.68 5.17 0 2 39.89/ 39.89
2 3 0.170 0.843 0.012 +27.29 4.21 6 1 35.34/ 35.34
3 4 0.576 0.010 0.140 +25.65 4.04 5 1 34.54/ 34.54
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.677919 2
2 27.294229 1
3 25.648399 1
$$
SET #4 of 17 TRIAL #10 of 23
----------------------------
Search Euler = 87.0 109.6 137.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2198
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3381 (4.88)
Highest Score (Z-score): 38.4622 (4.74)
Lowest Score (Z-score): -3.80498 (-3.92)
Finding symmetry equivalents...
Done
822 unique interpolated peaks in FTF
Storing points...
Done
822 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.261 0.088 0.002 38.6468 4.77
2 0.479 0.971 0.888 35.2759 4.08
3 0.479 0.972 0.887 35.2567 4.08
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.646839
2 35.275880
3 35.256726
4 34.537535
5 34.523196
6 34.365815
7 34.282744
8 34.272742
9 33.795395
10 33.257408
11 33.213123
12 33.201717
13 32.690132
14 32.686883
15 32.523296
16 32.470460
17 32.385588
18 32.336372
19 32.129651
20 32.118988
21 32.091095
22 32.085248
23 31.990629
24 31.961832
25 31.843265
26 31.843139
27 31.838529
28 31.714007
29 31.692333
30 31.614231
31 31.570796
32 31.561994
33 31.542427
34 31.530875
35 31.364694
36 31.265885
37 31.262027
38 31.230520
39 31.100830
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #10 of 23
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #10 of 23
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.261 0.088 0.002 +28.11 4.77 0 1 38.65/ 38.65
2 2 0.479 0.971 0.888 +26.58 4.08 7 3 35.28/ 35.28
3 4 0.699 0.070 0.579 +24.80 3.93 15 2 34.54/ 34.54
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.105371 1
2 26.577975 3
3 24.795640 2
$$
SET #4 of 17 TRIAL #11 of 23
----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2586
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1879 (4.82)
Highest Score (Z-score): 36.4035 (4.40)
Lowest Score (Z-score): -5.66205 (-4.33)
Finding symmetry equivalents...
Done
939 unique interpolated peaks in FTF
Storing points...
Done
939 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.087 0.486 0.006 36.4774 4.42
2 0.086 0.485 0.005 36.4274 4.41
3 0.580 0.476 0.985 35.0869 4.13
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.477387
2 36.427440
3 35.086932
4 34.639908
5 33.257496
6 33.230665
7 33.083476
8 32.979902
9 32.944876
10 31.932442
11 31.917484
12 31.784965
13 31.763747
14 31.498494
15 31.309753
16 31.280681
17 31.263151
18 31.255629
19 31.186779
20 31.153374
21 31.152176
22 31.117366
23 30.948489
24 30.947761
25 30.908725
26 30.898548
27 30.761584
28 30.744605
29 30.689470
30 30.672839
31 30.637707
32 30.631543
33 30.613182
34 30.551827
35 30.520901
36 30.509575
37 30.507546
38 30.463095
39 30.442519
40 30.429661
41 30.390205
42 30.370198
43 30.322308
44 30.301499
45 30.295764
46 30.282850
47 30.279716
48 30.140320
49 30.119436
50 30.060198
51 30.040390
52 30.029310
53 30.017702
54 30.017499
55 29.960781
56 29.956872
57 29.901048
58 29.886529
59 29.860074
60 29.846795
61 29.830777
62 29.819668
63 29.819130
64 29.783146
65 29.740562
66 29.630892
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #11 of 23
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #11 of 23
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.086 0.485 0.005 +26.12 4.41 0 2 36.43/ 36.48
2 4 0.596 0.215 0.018 +25.57 4.04 9 1 34.64/ 34.64
3 3 0.580 0.476 0.985 +25.32 4.13 10 1 35.09/ 35.09
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.119639 2
2 25.569615 1
3 25.324780 1
$$
SET #4 of 17 TRIAL #12 of 23
----------------------------
Search Euler = 272.3 15.5 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6355
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7105 (4.82)
Highest Score (Z-score): 38.5777 (4.96)
Lowest Score (Z-score): -8.14674 (-4.75)
Finding symmetry equivalents...
Done
1023 unique interpolated peaks in FTF
Storing points...
Done
1023 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.466 0.099 0.041 38.8086 5.00
2 0.466 0.098 0.041 38.7720 5.00
3 0.731 0.032 0.663 34.4371 4.10
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.808556
2 38.771982
3 34.437100
4 34.002097
5 33.716954
6 33.714115
7 33.375828
8 32.674803
9 32.672183
10 32.614770
11 32.581166
12 32.530244
13 32.079981
14 31.941773
15 31.732265
16 31.723444
17 31.045739
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #12 of 23
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #12 of 23
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.466 0.099 0.041 +29.14 5.00 0 2 38.81/ 38.81
2 4 0.197 0.852 0.021 +25.61 4.01 5 2 34.00/ 34.00
3 6 0.565 0.000 0.143 +24.86 3.95 5 1 33.71/ 33.71
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.142201 2
2 25.610852 2
3 24.857048 1
$$
SET #4 of 17 TRIAL #13 of 23
----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5735
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3818 (4.50)
Highest Score (Z-score): 36.1525 (4.62)
Lowest Score (Z-score): -4.23947 (-4.36)
Finding symmetry equivalents...
Done
1021 unique interpolated peaks in FTF
Storing points...
Done
1021 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.723 0.582 0.962 36.2802 4.64
2 0.938 0.632 0.996 33.2219 3.96
3 0.937 0.633 0.997 33.1774 3.95
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.280163
2 33.221864
3 33.177450
4 32.898324
5 32.853637
6 32.545695
7 32.541902
8 32.499755
9 32.287061
10 32.124586
11 32.004753
12 31.994515
13 31.986373
14 31.551988
15 30.929475
16 30.918377
17 30.866132
18 30.699354
19 30.646549
20 30.637452
21 30.508333
22 30.307166
23 30.303098
24 30.270681
25 30.186916
26 30.073609
27 30.069191
28 30.054042
29 29.942284
30 29.930686
31 29.837789
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #13 of 23
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #13 of 23
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.723 0.582 0.962 +27.94 4.64 0 1 36.28/ 36.28
2 4 0.781 0.084 0.482 +24.70 3.89 15 2 32.90/ 32.90
3 6 0.002 0.858 0.031 +24.01 3.81 6 2 32.55/ 32.55
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.942241 1
2 24.704313 2
3 24.014147 2
$$
SET #4 of 17 TRIAL #14 of 23
----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1693
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2609 (4.97)
Highest Score (Z-score): 36.3567 (4.44)
Lowest Score (Z-score): -4.82789 (-3.84)
Finding symmetry equivalents...
Done
839 unique interpolated peaks in FTF
Storing points...
Done
839 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.488 0.966 0.882 36.5253 4.48
2 0.521 0.118 0.952 35.2976 4.23
3 0.769 0.981 0.681 35.2960 4.23
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.525336
2 35.297574
3 35.296027
4 35.241661
5 34.467168
6 34.461271
7 33.862886
8 33.816768
9 33.766649
10 33.723503
11 33.388483
12 33.373259
13 33.288537
14 33.270224
15 32.635167
16 31.767771
17 31.627689
18 31.583050
19 31.398684
20 31.356239
21 31.234569
22 30.592923
23 30.501766
24 30.425585
25 30.350562
26 30.334220
27 29.947450
28 29.901638
29 29.811255
30 29.772688
31 29.762520
32 29.651877
33 29.581549
34 29.485178
35 29.388850
36 29.355671
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #14 of 23
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #14 of 23
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.488 0.966 0.882 +27.89 4.48 0 1 36.53/ 36.53
2 3 0.769 0.981 0.681 +25.47 4.23 8 1 35.30/ 35.30
3 2 0.521 0.118 0.952 +25.42 4.23 3 2 35.30/ 35.30
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.891070 1
2 25.474893 1
3 25.419414 2
$$
SET #4 of 17 TRIAL #15 of 23
----------------------------
Search Euler = 272.4 115.1 146.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8448
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.2495 (4.69)
Highest Score (Z-score): 40.818 (5.45)
Lowest Score (Z-score): -5.32647 (-4.39)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 5 sites over 67.5% of top
5 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.510 0.021 0.945 40.9062 5.47
2 0.219 0.567 0.181 34.4200 4.09
3 0.219 0.567 0.181 34.4187 4.09
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.906200
2 34.420032
3 34.418668
4 33.212445
5 33.063255
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #15 of 23
0% 100%
|==| DONE
Top 5 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #15 of 23
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.510 0.021 0.945 +31.32 5.47 0 1 40.91/ 40.91
2 2 0.219 0.567 0.181 +25.85 4.09 12 2 34.42/ 34.42
3 4 0.541 0.664 0.946 +23.35 3.83 8 1 33.21/ 33.21
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.319821 1
2 25.853366 2
3 23.346574 1
$$
SET #4 of 17 TRIAL #16 of 23
----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0995
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9419 (4.78)
Highest Score (Z-score): 34.8947 (4.17)
Lowest Score (Z-score): -6.40124 (-4.47)
Finding symmetry equivalents...
Done
900 unique interpolated peaks in FTF
Storing points...
Done
900 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.521 0.938 0.953 34.9438 4.18
2 0.237 0.218 0.984 34.9287 4.18
3 0.820 0.470 0.992 34.2320 4.04
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.943820
2 34.928720
3 34.232011
4 34.191026
5 33.162982
6 33.133704
7 33.127207
8 33.114499
9 32.684605
10 32.569512
11 32.551943
12 32.324728
13 32.311965
14 31.985585
15 31.801093
16 31.784485
17 31.567714
18 31.545634
19 31.518191
20 31.488990
21 31.445794
22 31.343048
23 31.327077
24 31.299677
25 31.267009
26 31.247073
27 31.039691
28 30.985096
29 30.785727
30 30.723692
31 30.601940
32 30.225922
33 30.183308
34 29.841164
35 29.758773
36 29.697381
37 29.642651
38 29.637585
39 29.633245
40 29.479889
41 29.417182
42 29.405456
43 29.403542
44 29.382922
45 29.370077
46 29.367012
47 29.337166
48 29.168893
49 29.126514
50 29.063923
51 29.039725
52 28.989257
53 28.927716
54 28.915879
55 28.855568
56 28.836440
57 28.824127
58 28.761656
59 28.742232
60 28.692589
61 28.659226
62 28.637569
63 28.551279
64 28.527520
65 28.509068
66 28.477248
67 28.455473
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #16 of 23
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #16 of 23
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.820 0.470 0.992 +25.98 4.04 0 1 34.23/ 34.23
2 2 0.237 0.218 0.984 +25.79 4.18 11 1 34.93/ 34.93
3 4 0.969 0.749 0.800 +25.27 4.03 8 1 34.19/ 34.19
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.983663 1
2 25.785874 1
3 25.265300 1
$$
SET #4 of 17 TRIAL #17 of 23
----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.221
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7181 (5.11)
Highest Score (Z-score): 36.3272 (4.43)
Lowest Score (Z-score): -6.84337 (-4.03)
Finding symmetry equivalents...
Done
816 unique interpolated peaks in FTF
Storing points...
Done
816 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.470 0.951 0.875 36.5350 4.47
2 0.470 0.951 0.876 36.5332 4.47
3 0.485 0.957 0.890 35.6457 4.29
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.535039
2 36.533211
3 35.645653
4 35.424815
5 35.413581
6 35.283388
7 35.055589
8 34.957653
9 34.850847
10 34.813428
11 34.716029
12 34.677302
13 34.281726
14 33.947605
15 33.675164
16 33.632073
17 33.598401
18 32.859276
19 32.272254
20 32.174873
21 32.116463
22 31.635557
23 31.553284
24 31.496210
25 31.496098
26 31.480741
27 31.232315
28 31.056843
29 31.044522
30 31.044271
31 31.009475
32 31.005933
33 30.963694
34 30.443879
35 30.408497
36 30.117074
37 30.093136
38 30.059640
39 30.058348
40 30.056490
41 29.958390
42 29.918898
43 29.871432
44 29.800044
45 29.762815
46 29.586244
47 29.573598
48 29.545278
49 29.524393
50 29.312276
51 29.300250
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #17 of 23
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #17 of 23
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.470 0.951 0.876 +27.13 4.47 0 3 36.53/ 36.54
2 4 0.493 0.297 0.991 +26.12 4.25 7 2 35.42/ 35.42
3 10 0.389 0.051 0.098 +25.40 4.13 7 3 34.81/ 34.85
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.131113 3
2 26.124737 2
3 25.395353 3
$$
SET #4 of 17 TRIAL #18 of 23
----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6484
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2848 (4.79)
Highest Score (Z-score): 37.0939 (4.76)
Lowest Score (Z-score): -5.16953 (-4.06)
Finding symmetry equivalents...
Done
1022 unique interpolated peaks in FTF
Storing points...
Done
1022 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.466 0.090 0.034 37.2156 4.79
2 0.191 0.822 0.008 35.3777 4.40
3 0.191 0.822 0.008 35.3613 4.40
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.215591
2 35.377718
3 35.361317
4 34.092518
5 34.069820
6 33.162461
7 33.157444
8 32.282045
9 32.087485
10 32.083589
11 30.800279
12 30.774613
13 30.369844
14 30.050944
15 30.012236
16 29.950109
17 29.848164
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #18 of 23
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #18 of 23
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.466 0.090 0.034 +27.69 4.79 0 1 37.22/ 37.22
2 2 0.191 0.822 0.008 +25.70 4.40 6 2 35.38/ 35.38
3 4 0.694 0.006 0.961 +24.41 4.13 6 3 34.09/ 34.09
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.690901 1
2 25.698864 2
3 24.414463 3
$$
SET #4 of 17 TRIAL #19 of 23
----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4324
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4352 (4.92)
Highest Score (Z-score): 39.6376 (5.12)
Lowest Score (Z-score): -4.93191 (-3.94)
Finding symmetry equivalents...
Done
1053 unique interpolated peaks in FTF
Storing points...
Done
1053 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.823 0.975 0.541 39.6787 5.13
2 0.748 0.037 0.430 36.7599 4.54
3 0.747 0.036 0.429 36.7296 4.53
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.678718
2 36.759883
3 36.729593
4 35.791620
5 34.260534
6 34.250235
7 34.238549
8 33.850258
9 33.550939
10 32.980946
11 32.962193
12 32.767703
13 32.735313
14 32.570066
15 32.500012
16 32.393621
17 32.388501
18 32.246100
19 32.034515
20 31.936607
21 31.915775
22 31.840231
23 31.797232
24 31.722909
25 31.684892
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #19 of 23
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #19 of 23
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.823 0.975 0.541 +28.08 5.13 0 1 39.68/ 39.68
2 3 0.747 0.036 0.429 +27.13 4.53 4 2 36.73/ 36.76
3 4 0.780 0.112 0.858 +26.00 4.34 9 1 35.79/ 35.79
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.082911 1
2 27.131988 2
3 25.996393 1
$$
SET #4 of 17 TRIAL #20 of 23
----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1495
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7954 (4.75)
Highest Score (Z-score): 38.5948 (5.01)
Lowest Score (Z-score): -6.07025 (-4.39)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.077 0.067 0.050 38.7801 5.04
2 0.079 0.068 0.050 38.7792 5.04
3 0.061 0.054 0.047 37.9627 4.87
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.780132
2 38.779239
3 37.962704
4 33.746772
5 33.277730
6 33.263378
7 33.156424
8 32.863315
9 32.852101
10 31.825069
11 31.783233
12 31.634637
13 31.603655
14 31.375769
15 31.359444
16 31.352332
17 31.283079
18 31.238935
19 31.223415
20 31.082861
21 31.080251
22 31.057890
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #20 of 23
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #20 of 23
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.079 0.068 0.050 +28.77 5.04 0 3 38.78/ 38.78
2 4 0.636 0.346 0.939 +24.56 3.99 11 2 33.75/ 33.75
3 6 0.311 0.810 0.936 +23.53 3.88 9 1 33.26/ 33.26
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.772831 3
2 24.555078 2
3 23.526322 1
$$
SET #4 of 17 TRIAL #21 of 23
----------------------------
Search Euler = 303.2 17.1 120.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8591
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8065 (4.64)
Highest Score (Z-score): 35.1739 (4.39)
Lowest Score (Z-score): -8.11082 (-4.94)
Finding symmetry equivalents...
Done
998 unique interpolated peaks in FTF
Storing points...
Done
998 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.163 0.853 0.014 35.2572 4.41
2 0.593 0.012 0.133 33.0019 3.92
3 0.592 0.012 0.133 32.9286 3.90
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.257158
2 33.001856
3 32.928623
4 32.364902
5 31.997175
6 31.981868
7 31.925229
8 31.884648
9 31.583659
10 31.338220
11 31.321759
12 31.225501
13 31.216887
14 31.027331
15 30.944946
16 30.940073
17 30.884495
18 30.749420
19 30.702001
20 30.698229
21 30.658163
22 30.641313
23 30.584722
24 30.572051
25 30.524260
26 30.328394
27 30.313120
28 30.288452
29 30.287083
30 30.270742
31 30.244413
32 30.194177
33 30.072281
34 30.024312
35 30.009016
36 29.792242
37 29.789886
38 29.782572
39 29.780550
40 29.773974
41 29.754841
42 29.750056
43 29.657549
44 29.552132
45 29.540613
46 29.523415
47 29.274279
48 29.232208
49 29.220147
50 29.172090
51 29.162969
52 29.132144
53 29.111716
54 29.053633
55 28.953703
56 28.942269
57 28.908320
58 28.837059
59 28.836000
60 28.736260
61 28.735327
62 28.728541
63 28.715744
64 28.694335
65 28.654651
66 28.633475
67 28.619051
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #21 of 23
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #21 of 23
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.163 0.853 0.014 +26.72 4.41 0 1 35.26/ 35.26
2 3 0.592 0.012 0.133 +24.51 3.90 8 2 32.93/ 33.00
3 6 0.908 0.400 0.901 +23.95 3.70 8 2 31.98/ 32.00
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.722285 1
2 24.513256 2
3 23.953052 2
$$
SET #4 of 17 TRIAL #22 of 23
----------------------------
Search Euler = 341.4 14.4 78.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8065
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8835 (4.55)
Highest Score (Z-score): 36.4485 (4.74)
Lowest Score (Z-score): -5.92702 (-4.57)
Finding symmetry equivalents...
Done
1032 unique interpolated peaks in FTF
Storing points...
Done
1032 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.037 0.068 0.482 36.4769 4.75
2 0.016 0.056 0.474 35.6265 4.56
3 0.876 0.984 0.570 35.0274 4.43
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.476934
2 35.626548
3 35.027364
4 33.243514
5 33.210017
6 32.956379
7 32.920453
8 32.516003
9 32.500875
10 31.518085
11 31.518023
12 31.360102
13 30.694473
14 30.686251
15 30.657440
16 30.623300
17 30.620638
18 30.580616
19 30.524893
20 30.495193
21 30.489698
22 30.466756
23 30.460714
24 30.369392
25 30.362886
26 30.321740
27 30.216205
28 30.201680
29 30.173741
30 30.152907
31 30.058610
32 30.027282
33 30.005375
34 29.928731
35 29.916716
36 29.897180
37 29.872612
38 29.869049
39 29.791535
40 29.715128
41 29.663126
42 29.641305
43 29.632837
44 29.631283
45 29.597974
46 29.531935
47 29.528556
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #22 of 23
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #22 of 23
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.037 0.068 0.482 +28.40 4.75 0 2 36.48/ 36.48
2 3 0.876 0.984 0.570 +27.35 4.43 4 1 35.03/ 35.03
3 6 0.596 0.727 0.099 +25.09 3.97 11 2 32.96/ 32.96
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.401919 2
2 27.351817 1
3 25.093973 2
$$
SET #4 of 17 TRIAL #23 of 23
----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5955
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1473 (4.58)
Highest Score (Z-score): 34.4955 (4.22)
Lowest Score (Z-score): -5.93529 (-4.60)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.721 0.579 0.966 34.5290 4.23
2 0.721 0.579 0.967 34.5218 4.23
3 0.242 0.242 0.054 34.3544 4.19
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.529004
2 34.521810
3 34.354418
4 34.352497
5 33.859706
6 33.730168
7 33.704562
8 32.545527
9 32.086973
10 31.983807
11 31.774087
12 31.472041
13 31.439103
14 31.309693
15 31.213923
16 31.084170
17 31.083743
18 30.925397
19 30.658676
20 30.652899
21 30.239836
22 30.226225
23 30.211226
24 30.135590
25 30.120296
26 29.959020
27 29.933752
28 29.847629
29 29.694668
30 29.601968
31 29.577690
32 29.486941
33 29.439723
34 29.383817
35 29.344192
36 29.327692
37 29.317233
38 29.231485
39 29.217372
40 28.974634
41 28.964946
42 28.947823
43 28.915630
44 28.902878
45 28.886480
46 28.876484
47 28.865927
48 28.843182
49 28.821438
50 28.821091
51 28.817938
52 28.795070
53 28.793024
54 28.788650
55 28.716445
56 28.706215
57 28.704148
58 28.691841
59 28.645877
60 28.600493
61 28.540268
62 28.509235
63 28.497716
64 28.457185
65 28.435470
66 28.433804
67 28.412621
68 28.392756
69 28.370383
70 28.299148
71 28.277491
72 28.276709
73 28.268641
74 28.251789
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 17 TRIAL #23 of 23
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 17 TRIAL #23 of 23
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.721 0.579 0.967 +25.69 4.23 0 2 34.52/ 34.53
2 4 0.242 0.242 0.054 +24.14 4.19 10 2 34.35/ 34.35
3 6 0.939 0.637 0.998 +24.02 4.05 4 2 33.73/ 33.73
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.690322 2
2 24.137351 2
3 24.023733 2
$$
-----------------------------
TRANSLATION FUNCTION #5 OF 17
-----------------------------
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Set #5: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
This TF set has 16 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 274.2 74.3 315.1 autoMR
3 269.9 71.6 319.6 autoMR
4 90.9 107.3 140.7 autoMR
5 268.2 66.7 321.1 autoMR
6 95.0 115.3 146.2 autoMR
7 96.8 110.9 135.7 autoMR
8 89.9 104.7 127.6 autoMR
9 93.9 112.4 150.1 autoMR
10 272.3 113.4 140.5 autoMR
11 302.0 5.3 110.4 autoMR
12 291.4 10.5 120.2 autoMR
13 202.1 172.1 256.5 autoMR
14 345.0 2.4 63.7 autoMR
15 260.4 71.5 327.7 autoMR
16 272.4 115.1 146.5 autoMR
SET #5 of 17 TRIAL #1 of 16
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0443
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.193 (4.64)
Highest Score (Z-score): 39.8607 (4.45)
Lowest Score (Z-score): 1.42255 (-3.83)
Finding symmetry equivalents...
Done
937 unique interpolated peaks in FTF
Storing points...
Done
937 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.701 0.835 0.847 39.9092 4.46
2 0.712 0.845 0.849 39.4607 4.37
3 0.692 0.824 0.841 39.3927 4.35
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.909237
2 39.460708
3 39.392695
4 39.308585
5 39.272468
6 39.189286
7 39.183462
8 38.919903
9 38.814913
10 37.681767
11 36.876941
12 36.870830
13 36.852672
14 36.136968
15 36.123243
16 36.047021
17 36.011339
18 35.932680
19 35.929444
20 35.760515
21 35.757017
22 35.737920
23 35.679761
24 35.662577
25 35.659129
26 35.402522
27 35.379961
28 35.297566
29 35.267626
30 35.237578
31 35.171883
32 35.140927
33 35.038851
34 35.021375
35 35.014437
36 34.867149
37 34.857936
38 34.803546
39 34.649199
40 34.608598
41 34.112557
42 34.090264
43 34.085188
44 34.084086
45 34.082181
46 34.072823
47 33.989654
48 33.958203
49 33.785862
50 33.649389
51 33.630340
52 33.475977
53 33.470416
54 33.466061
55 33.465787
56 33.463636
57 33.434513
58 33.292504
59 33.278372
60 33.263482
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #1 of 16
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #1 of 16
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.701 0.835 0.847 +31.21 4.46 0 3 39.91/ 39.91
2 5 0.176 0.281 0.947 +30.31 4.33 9 3 39.27/ 39.31
3 7 0.679 0.290 0.936 +30.26 4.31 10 3 39.18/ 39.19
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.209539 3
2 30.306629 3
3 30.264618 3
$$
SET #5 of 17 TRIAL #2 of 16
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7626
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.7181 (4.47)
Highest Score (Z-score): 39.1695 (4.35)
Lowest Score (Z-score): -1.69249 (-4.79)
Finding symmetry equivalents...
Done
1101 unique interpolated peaks in FTF
Storing points...
Done
1101 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.555 0.296 0.106 39.3286 4.39
2 0.846 0.746 0.909 38.6618 4.24
3 0.420 0.871 0.470 38.4006 4.18
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.328629
2 38.661827
3 38.400601
4 38.155345
5 38.154294
6 38.134702
7 37.551470
8 37.355758
9 37.344299
10 37.012063
11 36.912802
12 36.587809
13 36.141411
14 36.130078
15 36.126280
16 36.064073
17 36.059480
18 36.055353
19 35.910029
20 35.896358
21 35.895610
22 35.576660
23 35.566468
24 35.364905
25 35.353371
26 35.335885
27 35.051145
28 35.040731
29 34.992291
30 34.980510
31 34.887181
32 34.875311
33 34.869268
34 34.852858
35 34.803084
36 34.557940
37 34.543216
38 34.459326
39 34.345675
40 34.048715
41 34.000552
42 33.981644
43 33.905669
44 33.893939
45 33.757211
46 33.737843
47 33.723623
48 33.647546
49 33.641481
50 33.637004
51 33.622402
52 33.533848
53 33.506113
54 33.441025
55 33.405796
56 33.341663
57 33.238286
58 33.235869
59 33.142116
60 33.114792
61 33.108697
62 33.096162
63 33.045249
64 33.018159
65 33.001000
66 32.993257
67 32.982930
68 32.977398
69 32.957996
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #2 of 16
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #2 of 16
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.555 0.296 0.106 +30.16 4.39 0 1 39.33/ 39.33
2 4 0.650 0.936 0.865 +29.82 4.13 10 2 38.16/ 38.16
3 2 0.846 0.746 0.909 +29.79 4.24 11 2 38.66/ 38.66
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.156482 1
2 29.817805 2
3 29.786995 2
$$
SET #5 of 17 TRIAL #3 of 16
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8392
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.0853 (4.49)
Highest Score (Z-score): 39.9464 (4.64)
Lowest Score (Z-score): 0.205015 (-4.20)
Finding symmetry equivalents...
Done
1072 unique interpolated peaks in FTF
Storing points...
Done
1072 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.845 0.755 0.908 39.9866 4.65
2 0.859 0.767 0.909 39.5047 4.55
3 0.818 0.736 0.901 39.3069 4.50
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.986650
2 39.504677
3 39.306914
4 37.721533
5 37.686715
6 36.900961
7 36.757781
8 36.603561
9 36.322900
10 36.317229
11 35.615361
12 35.529926
13 35.491723
14 35.485881
15 35.485493
16 35.477466
17 35.475211
18 35.271004
19 35.220852
20 35.017709
21 34.940607
22 34.926234
23 34.790355
24 34.787840
25 34.735222
26 34.539524
27 34.220745
28 33.887424
29 33.881190
30 33.855556
31 33.784232
32 33.772630
33 33.767092
34 33.766392
35 33.621270
36 33.611029
37 33.545473
38 33.491323
39 33.485304
40 33.421627
41 33.247625
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #3 of 16
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #3 of 16
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.859 0.767 0.909 +31.59 4.55 0 2 39.50/ 39.99
2 3 0.818 0.736 0.901 +30.21 4.50 1 1 39.31/ 39.31
3 9 0.794 0.553 0.100 +28.62 3.84 7 2 36.32/ 36.32
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.594638 2
2 30.205897 1
3 28.620151 2
$$
SET #5 of 17 TRIAL #4 of 16
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8216
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.6258 (4.53)
Highest Score (Z-score): 40.0983 (4.74)
Lowest Score (Z-score): 0.151824 (-4.08)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.184 0.288 0.956 40.2512 4.78
2 0.699 0.832 0.847 38.7370 4.44
3 0.470 0.924 0.974 38.6378 4.42
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.251153
2 38.737006
3 38.637811
4 36.332365
5 36.322395
6 36.220186
7 36.029425
8 36.016765
9 35.735518
10 34.641622
11 34.499426
12 34.355017
13 33.933361
14 33.787004
15 33.685983
16 33.655572
17 33.649051
18 33.590781
19 33.502927
20 33.446854
21 33.435953
22 33.354722
23 33.304049
24 33.257352
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #4 of 16
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #4 of 16
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.184 0.288 0.956 +31.61 4.78 0 1 40.25/ 40.25
2 2 0.699 0.832 0.847 +30.55 4.44 9 1 38.74/ 38.74
3 3 0.470 0.924 0.974 +28.78 4.42 11 1 38.64/ 38.64
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.613182 1
2 30.552086 1
3 28.777863 1
$$
SET #5 of 17 TRIAL #5 of 16
---------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4767
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4804 (4.56)
Highest Score (Z-score): 37.6968 (4.44)
Lowest Score (Z-score): -2.59453 (-4.40)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.821 0.740 0.902 37.7843 4.45
2 0.816 0.737 0.901 37.7657 4.45
3 0.823 0.741 0.903 37.7424 4.45
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.784290
2 37.765675
3 37.742382
4 36.179862
5 36.155272
6 36.155093
7 36.087841
8 35.103319
9 35.102426
10 34.652361
11 34.651828
12 34.638425
13 34.542071
14 33.920851
15 33.904606
16 33.890369
17 33.818466
18 33.720316
19 33.717360
20 33.707963
21 33.707594
22 33.569986
23 33.521663
24 33.422108
25 33.300173
26 33.294351
27 33.289118
28 33.228219
29 33.133293
30 32.991277
31 32.983391
32 32.945519
33 32.924393
34 32.747042
35 32.706582
36 32.635752
37 32.632633
38 32.538035
39 32.530397
40 32.529731
41 32.441443
42 32.439952
43 32.427082
44 32.424791
45 32.393342
46 32.392000
47 32.390017
48 32.294482
49 32.207250
50 32.104747
51 32.101475
52 32.082373
53 31.818376
54 31.672488
55 31.668758
56 31.648460
57 31.634981
58 31.425976
59 31.303555
60 31.228946
61 31.226624
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #5 of 16
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #5 of 16
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.823 0.741 0.903 +28.89 4.45 0 3 37.74/ 37.78
2 7 0.860 0.770 0.916 +28.25 4.08 1 1 36.09/ 36.09
3 6 0.342 0.006 0.089 +28.13 4.10 10 1 36.16/ 36.16
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.892956 3
2 28.247921 1
3 28.132789 1
$$
SET #5 of 17 TRIAL #6 of 16
---------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3675
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9405 (4.56)
Highest Score (Z-score): 38.478 (4.73)
Lowest Score (Z-score): 0.652239 (-3.57)
Finding symmetry equivalents...
Done
818 unique interpolated peaks in FTF
Storing points...
Done
818 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.445 0.910 0.977 38.5261 4.74
2 0.445 0.910 0.976 38.4937 4.73
3 0.170 0.287 0.953 38.0140 4.63
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.526147
2 38.493735
3 38.014015
4 37.952494
5 37.436695
6 36.891359
7 34.854157
8 33.486277
9 33.473817
10 33.328050
11 33.050882
12 33.037102
13 32.920338
14 32.766764
15 32.711837
16 32.710137
17 32.695923
18 32.664841
19 32.636300
20 32.481676
21 32.397767
22 32.151814
23 32.125533
24 32.116838
25 31.887019
26 31.590181
27 31.555258
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #6 of 16
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #6 of 16
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.445 0.910 0.976 +29.43 4.73 0 2 38.49/ 38.53
2 4 0.645 0.833 0.988 +29.32 4.61 5 2 37.95/ 37.95
3 3 0.170 0.287 0.953 +29.29 4.63 11 1 38.01/ 38.01
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.426858 2
2 29.321901 2
3 29.290676 1
$$
SET #5 of 17 TRIAL #7 of 16
---------------------------
Search Euler = 96.8 110.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4582
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3083 (4.70)
Highest Score (Z-score): 36.3107 (4.25)
Lowest Score (Z-score): -1.27543 (-3.74)
Finding symmetry equivalents...
Done
971 unique interpolated peaks in FTF
Storing points...
Done
971 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.681 0.271 0.926 36.3265 4.26
2 0.681 0.272 0.926 36.3237 4.25
3 0.456 0.785 0.919 35.6013 4.10
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.326527
2 36.323690
3 35.601322
4 35.527942
5 35.278673
6 35.265611
7 35.178473
8 34.439649
9 34.163824
10 34.158545
11 34.114211
12 33.886906
13 33.806230
14 33.790130
15 33.779176
16 33.669892
17 33.583413
18 33.547581
19 33.528625
20 33.365197
21 33.162288
22 32.835955
23 32.781326
24 32.755831
25 32.453911
26 32.426897
27 32.381883
28 32.372025
29 32.293756
30 32.279836
31 32.199295
32 32.161727
33 32.106884
34 32.074581
35 32.061358
36 31.606831
37 31.316341
38 31.217057
39 31.175472
40 31.162113
41 31.058073
42 31.001538
43 30.965996
44 30.955858
45 30.809330
46 30.748929
47 30.724704
48 30.708041
49 30.655994
50 30.644579
51 30.629519
52 30.585097
53 30.577706
54 30.557955
55 30.543609
56 30.521980
57 30.487255
58 30.486707
59 30.338199
60 30.332538
61 30.329345
62 30.307029
63 30.285725
64 30.281948
65 30.255624
66 30.062178
67 30.041734
68 29.980343
69 29.962108
70 29.962071
71 29.869387
72 29.857727
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #7 of 16
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #7 of 16
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.681 0.272 0.926 +27.23 4.25 0 2 36.32/ 36.33
2 4 0.456 0.785 0.919 +26.37 4.09 9 2 35.53/ 35.60
3 5 0.702 0.831 0.850 +26.21 4.03 9 4 35.28/ 35.28
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.225809 2
2 26.374419 2
3 26.205224 4
$$
SET #5 of 17 TRIAL #8 of 16
---------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5614
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8429 (4.76)
Highest Score (Z-score): 37.2447 (4.49)
Lowest Score (Z-score): -3.43447 (-4.05)
Finding symmetry equivalents...
Done
835 unique interpolated peaks in FTF
Storing points...
Done
835 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.738 0.752 0.945 37.2663 4.50
2 0.738 0.752 0.946 37.2561 4.50
3 0.138 0.476 0.983 35.6526 4.16
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.266344
2 37.256123
3 35.652572
4 35.652152
5 35.079413
6 34.904165
7 34.893610
8 34.545794
9 34.536123
10 34.079079
11 34.072322
12 33.832608
13 33.780838
14 33.664201
15 33.538868
16 33.526784
17 33.486899
18 33.468117
19 33.354263
20 33.140533
21 33.105686
22 33.093041
23 33.009368
24 32.004431
25 31.997578
26 31.880773
27 31.863748
28 31.802848
29 31.765058
30 31.448795
31 31.384575
32 31.374688
33 31.238720
34 31.232132
35 31.139414
36 31.086021
37 31.042484
38 31.032695
39 31.027618
40 30.906056
41 30.878954
42 30.851583
43 30.757969
44 30.678416
45 30.651710
46 30.591003
47 30.558993
48 30.554972
49 30.551082
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #8 of 16
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #8 of 16
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.738 0.752 0.946 +28.92 4.50 0 2 37.26/ 37.27
2 6 0.687 0.276 0.922 +26.07 4.00 9 4 34.90/ 34.90
3 5 0.478 0.793 0.923 +25.85 4.04 6 1 35.08/ 35.08
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.916979 2
2 26.067235 4
3 25.845742 1
$$
SET #5 of 17 TRIAL #9 of 16
---------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0763
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8553 (4.59)
Highest Score (Z-score): 41.9014 (5.68)
Lowest Score (Z-score): -3.03685 (-4.12)
Finding symmetry equivalents...
Done
859 unique interpolated peaks in FTF
Storing points...
Done
859 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.442 0.917 0.977 42.0265 5.71
2 0.177 0.291 0.959 37.8992 4.81
3 0.654 0.846 0.997 34.9552 4.17
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 42.026531
2 37.899214
3 34.955218
4 34.918570
5 34.510507
6 34.142413
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #9 of 16
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #9 of 16
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.442 0.917 0.977 +32.96 5.71 0 1 42.03/ 42.03
2 2 0.177 0.291 0.959 +29.26 4.81 11 1 37.90/ 37.90
3 4 0.654 0.845 0.996 +26.12 4.16 5 3 34.92/ 34.96
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.955042 1
2 29.260775 1
3 26.115324 3
$$
SET #5 of 17 TRIAL #10 of 16
----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4746
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3991 (4.67)
Highest Score (Z-score): 38.5053 (4.73)
Lowest Score (Z-score): -5.73507 (-4.74)
Finding symmetry equivalents...
Done
906 unique interpolated peaks in FTF
Storing points...
Done
906 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.396 0.369 0.123 38.6227 4.76
2 0.720 0.871 0.979 37.1358 4.44
3 0.157 0.385 0.973 34.8763 3.95
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.622742
2 37.135791
3 34.876309
4 34.406514
5 34.030408
6 33.479071
7 33.466291
8 32.952514
9 32.744074
10 32.611748
11 32.396434
12 32.333910
13 32.333409
14 32.311655
15 32.306988
16 32.286440
17 32.144616
18 31.957245
19 31.881918
20 31.803756
21 31.803051
22 31.775228
23 31.773006
24 31.744169
25 31.616044
26 31.563611
27 31.555868
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #10 of 16
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #10 of 16
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.396 0.369 0.123 +28.93 4.76 0 1 38.62/ 38.62
2 2 0.720 0.871 0.979 +26.56 4.44 11 1 37.14/ 37.14
3 3 0.157 0.385 0.973 +25.99 3.95 6 2 34.88/ 34.88
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.927895 1
2 26.561060 1
3 25.991455 2
$$
SET #5 of 17 TRIAL #11 of 16
----------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.629
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6288 (4.71)
Highest Score (Z-score): 35.659 (4.25)
Lowest Score (Z-score): -3.68783 (-4.10)
Finding symmetry equivalents...
Done
1088 unique interpolated peaks in FTF
Storing points...
Done
1088 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.471 0.190 0.104 35.6771 4.26
2 0.581 0.072 0.238 34.4151 3.99
3 0.581 0.072 0.238 34.4127 3.99
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.677134
2 34.415108
3 34.412676
4 33.914233
5 33.872244
6 33.868329
7 33.541884
8 32.955250
9 32.952880
10 32.951207
11 32.569978
12 32.563613
13 32.549561
14 32.540118
15 32.505440
16 32.414728
17 32.397083
18 32.308365
19 32.288025
20 32.286198
21 32.189589
22 32.178826
23 32.178114
24 32.090302
25 32.085355
26 32.046821
27 32.040801
28 32.015584
29 32.010097
30 31.979949
31 31.978496
32 31.523068
33 31.496698
34 31.338554
35 31.264907
36 30.897181
37 30.884244
38 30.672404
39 30.667084
40 30.656547
41 30.294579
42 30.292615
43 30.087716
44 30.058040
45 29.898835
46 29.689912
47 29.669000
48 29.659997
49 29.642861
50 29.581358
51 29.571500
52 29.563688
53 29.424354
54 29.424205
55 29.423969
56 29.410121
57 29.406676
58 29.393683
59 29.392877
60 29.392786
61 29.294021
62 29.258213
63 29.256280
64 29.247617
65 29.224803
66 29.176659
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #11 of 16
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #11 of 16
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.471 0.190 0.104 +26.53 4.26 0 1 35.68/ 35.68
2 9 0.422 0.993 0.017 +24.28 3.68 4 7 32.95/ 32.95
3 2 0.581 0.072 0.238 +24.18 3.99 6 2 34.42/ 34.42
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.529799 1
2 24.282365 7
3 24.176596 2
$$
SET #5 of 17 TRIAL #12 of 16
----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8081
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6695 (4.74)
Highest Score (Z-score): 37.7192 (4.66)
Lowest Score (Z-score): -4.47011 (-4.25)
Finding symmetry equivalents...
Done
1081 unique interpolated peaks in FTF
Storing points...
Done
1081 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.475 0.190 0.111 37.8656 4.69
2 0.426 0.990 0.023 34.0803 3.89
3 0.418 0.980 0.016 33.8393 3.84
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.865585
2 34.080305
3 33.839279
4 33.644414
5 33.573332
6 33.566464
7 33.553483
8 33.273975
9 33.058084
10 33.054569
11 32.960258
12 32.686701
13 32.681853
14 32.648498
15 32.464287
16 32.411494
17 32.370429
18 32.343174
19 32.093324
20 32.044119
21 31.844305
22 31.842448
23 31.837734
24 31.812101
25 31.729677
26 31.677600
27 31.656273
28 31.553893
29 31.541359
30 31.528224
31 31.481401
32 31.247954
33 31.156076
34 31.110508
35 31.081389
36 31.079830
37 31.054016
38 31.015698
39 30.975871
40 30.947129
41 30.712155
42 30.690275
43 30.675836
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #12 of 16
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #12 of 16
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.475 0.190 0.111 +28.68 4.69 0 1 37.87/ 37.87
2 2 0.426 0.990 0.023 +25.12 3.89 4 5 34.08/ 34.08
3 11 0.044 0.146 0.593 +24.18 3.65 16 1 32.96/ 32.96
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.683342 1
2 25.120235 5
3 24.176354 1
$$
SET #5 of 17 TRIAL #13 of 16
----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7303
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5256 (4.70)
Highest Score (Z-score): 36.7974 (4.52)
Lowest Score (Z-score): -2.37429 (-3.81)
Finding symmetry equivalents...
Done
1231 unique interpolated peaks in FTF
Storing points...
Done
1231 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.755 0.979 0.184 36.8766 4.54
2 0.755 0.979 0.184 36.8546 4.54
3 0.943 0.939 0.423 35.8191 4.32
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.876645
2 36.854601
3 35.819139
4 35.810207
5 35.451807
6 35.428377
7 33.613795
8 33.609103
9 33.513082
10 33.441755
11 33.430194
12 33.296805
13 33.271408
14 32.598525
15 32.311139
16 32.302143
17 32.281115
18 32.254994
19 32.013453
20 31.993760
21 31.967475
22 31.744451
23 31.698000
24 31.692013
25 31.415619
26 31.390134
27 31.382427
28 31.378576
29 31.132144
30 31.123411
31 31.059984
32 30.880606
33 30.789357
34 30.761505
35 30.746872
36 30.717012
37 30.564845
38 30.545171
39 30.442900
40 30.442880
41 30.261960
42 30.204291
43 30.164836
44 29.989033
45 29.984356
46 29.974366
47 29.951934
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #13 of 16
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #13 of 16
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.755 0.979 0.184 +27.04 4.54 0 2 36.85/ 36.88
2 5 0.947 0.108 0.536 +26.55 4.24 9 2 35.45/ 35.45
3 3 0.943 0.939 0.423 +26.00 4.32 8 2 35.82/ 35.82
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.036323 2
2 26.545213 2
3 26.001329 2
$$
SET #5 of 17 TRIAL #14 of 16
----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1475
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8566 (4.67)
Highest Score (Z-score): 34.2773 (4.16)
Lowest Score (Z-score): -4.10584 (-4.06)
Finding symmetry equivalents...
Done
1139 unique interpolated peaks in FTF
Storing points...
Done
1139 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.470 0.186 0.099 34.3400 4.17
2 0.115 0.871 0.576 33.1659 3.92
3 0.028 0.016 0.503 33.0229 3.89
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.340023
2 33.165884
3 33.022926
4 32.987792
5 32.630583
6 32.529042
7 32.512585
8 32.302088
9 32.264202
10 32.065810
11 32.000084
12 31.985918
13 31.876350
14 31.871035
15 31.705059
16 31.671795
17 31.336277
18 31.182390
19 31.108008
20 30.834564
21 30.806773
22 30.740547
23 30.697811
24 30.680418
25 30.553442
26 30.465253
27 30.431256
28 30.133554
29 30.035832
30 29.999873
31 29.985578
32 29.961989
33 29.948541
34 29.547086
35 29.519175
36 29.470804
37 29.411454
38 29.405386
39 29.156636
40 29.148264
41 29.037203
42 29.031412
43 29.014281
44 28.996356
45 28.946011
46 28.901158
47 28.889755
48 28.886092
49 28.872157
50 28.808746
51 28.792758
52 28.780130
53 28.771657
54 28.763642
55 28.758587
56 28.731014
57 28.692442
58 28.687509
59 28.675725
60 28.580849
61 28.539637
62 28.470901
63 28.432762
64 28.426640
65 28.422366
66 28.415093
67 28.414080
68 28.392750
69 28.373977
70 28.364179
71 28.340559
72 28.254355
73 28.252280
74 28.072734
75 28.064747
76 28.053232
77 28.052508
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #14 of 16
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #14 of 16
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.470 0.186 0.099 +25.24 4.17 0 1 34.34/ 34.34
2 14 0.697 0.802 0.935 +23.83 3.64 12 2 31.87/ 31.87
3 4 0.029 0.016 0.503 +23.46 3.88 15 2 32.99/ 33.02
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.242575 1
2 23.827756 2
3 23.455215 2
$$
SET #5 of 17 TRIAL #15 of 16
----------------------------
Search Euler = 260.4 71.5 327.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2031
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0018 (4.47)
Highest Score (Z-score): 34.1033 (4.27)
Lowest Score (Z-score): -3.93104 (-4.23)
Finding symmetry equivalents...
Done
1006 unique interpolated peaks in FTF
Storing points...
Done
1006 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.797 0.736 0.885 34.2358 4.30
2 0.806 0.738 0.890 34.0080 4.25
3 0.817 0.749 0.898 33.7250 4.18
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.235831
2 34.008036
3 33.724999
4 33.719222
5 33.667859
6 32.338158
7 32.309171
8 31.739844
9 31.226232
10 31.008337
11 30.308537
12 30.286744
13 30.234877
14 30.186880
15 29.954156
16 29.945045
17 29.794451
18 29.771504
19 29.664747
20 29.659733
21 29.378122
22 29.366957
23 29.364818
24 29.344658
25 29.290413
26 29.289106
27 29.238513
28 29.202167
29 29.202051
30 29.194043
31 29.139734
32 29.079769
33 28.999015
34 28.885972
35 28.885761
36 28.842302
37 28.830625
38 28.809352
39 28.797369
40 28.796528
41 28.794607
42 28.765660
43 28.759861
44 28.750006
45 28.740699
46 28.730030
47 28.691782
48 28.672515
49 28.644042
50 28.613752
51 28.588883
52 28.550473
53 28.550198
54 28.513488
55 28.501476
56 28.412953
57 28.400334
58 28.361845
59 28.346702
60 28.318708
61 28.254853
62 28.237134
63 28.217587
64 28.148625
65 28.130825
66 28.114909
67 28.093420
68 28.062181
69 28.025275
70 27.991913
71 27.990693
72 27.988267
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #15 of 16
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #15 of 16
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.848 0.775 0.907 +25.96 4.18 0 3 33.72/ 33.72
2 1 0.797 0.736 0.885 +25.91 4.30 1 2 34.24/ 34.24
3 6 0.523 0.917 0.962 +24.17 3.87 9 2 32.34/ 32.34
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.962929 3
2 25.906734 2
3 24.166951 2
$$
SET #5 of 17 TRIAL #16 of 16
----------------------------
Search Euler = 272.4 115.1 146.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2688
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.783 (4.80)
Highest Score (Z-score): 37.2491 (4.68)
Lowest Score (Z-score): -7.27703 (-4.59)
Finding symmetry equivalents...
Done
887 unique interpolated peaks in FTF
Storing points...
Done
887 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.396 0.368 0.131 37.3855 4.71
2 0.396 0.368 0.130 37.3635 4.70
3 0.668 0.548 0.081 34.9312 4.20
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.385466
2 37.363491
3 34.931156
4 34.902926
5 34.473715
6 34.459173
7 33.709805
8 33.677075
9 33.556412
10 33.523486
11 33.512813
12 33.260262
13 32.833993
14 32.787958
15 31.880438
16 31.405359
17 31.362804
18 31.212416
19 31.178307
20 31.120886
21 31.119811
22 31.108292
23 31.098754
24 31.083095
25 31.071413
26 31.056825
27 30.840022
28 30.766048
29 30.753057
30 30.749825
31 30.735204
32 30.721046
33 30.700754
34 30.583778
35 30.534714
36 30.528181
37 30.510707
38 30.471507
39 30.455533
40 30.332046
41 30.289833
42 30.205778
43 30.149367
44 30.081147
45 30.070789
46 30.046434
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 17 TRIAL #16 of 16
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 17 TRIAL #16 of 16
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.396 0.368 0.130 +27.36 4.70 0 2 37.36/ 37.39
2 4 0.669 0.547 0.081 +26.26 4.19 6 2 34.90/ 34.93
3 8 0.231 0.101 0.024 +24.69 3.93 5 2 33.68/ 33.71
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.357999 2
2 26.259021 2
3 24.685213 2
$$
-----------------------------
TRANSLATION FUNCTION #6 OF 17
-----------------------------
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Set #6: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
This TF set has 25 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 91.9 110.2 136.6 autoMR
3 272.3 113.4 140.5 autoMR
4 269.9 71.6 319.6 autoMR
5 319.7 14.8 102.0 autoMR
6 291.4 10.5 120.2 autoMR
7 332.7 8.4 79.3 autoMR
8 90.9 107.3 140.7 autoMR
9 89.0 67.2 321.7 autoMR
10 272.4 115.1 146.5 autoMR
11 294.5 14.5 120.8 autoMR
12 273.0 114.5 130.3 autoMR
13 268.2 66.7 321.1 autoMR
14 89.9 104.7 127.6 autoMR
15 87.3 80.5 137.5 autoMR
16 202.1 172.1 256.5 autoMR
17 91.7 61.9 322.9 autoMR
18 81.2 71.9 328.2 autoMR
19 93.9 69.4 316.4 autoMR
20 86.0 73.9 322.8 autoMR
21 341.4 14.4 78.6 autoMR
22 83.5 67.0 329.8 autoMR
23 345.0 2.4 63.7 autoMR
24 192.8 2.4 46.8 autoMR
25 199.7 172.7 248.8 autoMR
SET #6 of 17 TRIAL #1 of 25
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0977
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.1577 (4.68)
Highest Score (Z-score): 37.2574 (4.08)
Lowest Score (Z-score): -0.451429 (-3.97)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 84 sites over 67.5% of top
84 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.581 0.457 0.988 37.3834 4.10
2 0.590 0.242 0.012 37.1484 4.05
3 0.145 0.044 0.650 35.9399 3.80
#SITES = 84: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.383373
2 37.148398
3 35.939875
4 35.858518
5 35.852419
6 35.842552
7 35.227262
8 35.223490
9 35.058570
10 34.295768
11 34.229437
12 34.027831
13 34.019723
14 33.857790
15 33.728045
16 33.692090
17 33.583331
18 33.571792
19 33.499798
20 33.471370
21 33.343133
22 33.327932
23 33.308378
24 33.226614
25 33.224022
26 33.144877
27 33.058918
28 33.055427
29 33.045964
30 33.042349
31 33.024851
32 32.869471
33 32.755043
34 32.698543
35 32.509610
36 32.496518
37 32.483993
38 32.440996
39 32.205763
40 32.029772
41 32.026935
42 32.008785
43 32.005083
44 31.927863
45 31.919865
46 31.863217
47 31.857622
48 31.840856
49 31.833498
50 31.790503
51 31.776523
52 31.759523
53 31.735979
54 31.733790
55 31.648364
56 31.644026
57 31.621348
58 31.578109
59 31.567224
60 31.540071
61 31.525490
62 31.524873
63 31.518769
64 31.449201
65 31.446390
66 31.434067
67 31.430955
68 31.414594
69 31.367315
70 31.366795
71 31.335121
72 31.334424
73 31.312344
74 31.308108
75 31.304546
76 31.282228
77 31.281267
78 31.253718
79 31.242288
80 31.239610
81 31.237185
82 31.216820
83 31.204955
84 31.178744
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #1 of 25
0% 100%
|==| DONE
Top 84 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #1 of 25
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.581 0.457 0.988 +28.29 4.10 0 1 37.38/ 37.38
2 2 0.590 0.242 0.012 +27.84 4.05 5 1 37.15/ 37.15
3 3 0.145 0.044 0.650 +27.37 3.80 11 1 35.94/ 35.94
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.294815 1
2 27.837718 1
3 27.369400 1
$$
SET #6 of 17 TRIAL #2 of 25
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2777
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5961 (5.00)
Highest Score (Z-score): 37.7209 (4.22)
Lowest Score (Z-score): -3.54422 (-4.03)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.260 0.101 0.985 37.9286 4.26
2 0.260 0.101 0.985 37.8851 4.26
3 0.703 0.070 0.574 37.5995 4.20
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.928628
2 37.885118
3 37.599462
4 35.664935
5 35.637872
6 35.418558
7 35.414659
8 35.412109
9 35.125106
10 35.064848
11 34.880008
12 34.641603
13 34.533493
14 34.323976
15 34.310148
16 34.235230
17 34.205713
18 34.159758
19 34.137787
20 33.833991
21 33.833379
22 33.815345
23 33.795985
24 33.723476
25 33.555649
26 33.528899
27 33.384297
28 33.302663
29 33.292369
30 33.246801
31 33.189555
32 33.182841
33 33.168826
34 33.163668
35 33.148903
36 33.069283
37 33.067573
38 33.034534
39 33.002215
40 32.991398
41 32.969066
42 32.935618
43 32.853132
44 32.750278
45 32.719334
46 32.647614
47 32.644780
48 32.534232
49 32.521729
50 32.514431
51 32.510300
52 32.461560
53 32.439571
54 32.379512
55 32.282460
56 32.092927
57 31.811249
58 31.805081
59 31.796259
60 31.701735
61 31.698868
62 31.688224
63 31.642555
64 31.625545
65 31.621818
66 31.612980
67 31.608847
68 31.583560
69 31.574785
70 31.475115
71 31.468539
72 31.427457
73 31.251064
74 31.247253
75 31.215416
76 31.209910
77 31.206066
78 31.186972
79 31.065648
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #2 of 25
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #2 of 25
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.260 0.101 0.985 +27.15 4.26 0 2 37.89/ 37.93
2 3 0.703 0.070 0.574 +26.94 4.20 15 1 37.60/ 37.60
3 4 0.481 0.968 0.886 +26.75 3.81 7 5 35.66/ 35.66
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.146400 2
2 26.936582 1
3 26.745556 5
$$
SET #6 of 17 TRIAL #3 of 25
---------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1289
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.769 (4.52)
Highest Score (Z-score): 36.735 (4.19)
Lowest Score (Z-score): -1.64652 (-4.29)
Finding symmetry equivalents...
Done
1052 unique interpolated peaks in FTF
Storing points...
Done
1052 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.273 0.224 0.015 36.8457 4.22
2 0.220 0.579 0.177 36.0783 4.05
3 0.808 0.487 0.950 34.3159 3.66
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.845667
2 36.078325
3 34.315886
4 34.275940
5 34.129484
6 34.083415
7 34.065171
8 34.004816
9 34.003293
10 33.945368
11 33.937853
12 33.887402
13 33.830928
14 33.698877
15 33.688481
16 33.666844
17 33.666157
18 33.488028
19 33.404517
20 33.275311
21 33.222719
22 33.083240
23 33.050363
24 32.951384
25 32.932965
26 32.888038
27 32.818364
28 32.787825
29 32.777234
30 32.769789
31 32.720635
32 32.657854
33 32.525336
34 32.447881
35 32.434302
36 32.296545
37 32.291009
38 32.287499
39 32.278310
40 32.250031
41 32.221257
42 32.208192
43 32.163725
44 32.162171
45 32.154862
46 32.110763
47 32.095826
48 32.089153
49 32.087058
50 31.900203
51 31.852696
52 31.832402
53 31.746593
54 31.745526
55 31.645711
56 31.626806
57 31.618256
58 31.594579
59 31.566487
60 31.522407
61 31.486733
62 31.454753
63 31.450560
64 31.446960
65 31.438784
66 31.424151
67 31.399976
68 31.243080
69 31.234475
70 31.222608
71 31.154618
72 31.069568
73 31.031940
74 31.017316
75 30.980250
76 30.979215
77 30.969063
78 30.949272
79 30.887164
80 30.880446
81 30.754371
82 30.740520
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #3 of 25
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #3 of 25
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.273 0.224 0.015 +28.66 4.22 0 1 36.85/ 36.85
2 2 0.220 0.579 0.177 +27.30 4.05 8 1 36.08/ 36.08
3 3 0.808 0.487 0.950 +26.26 3.66 10 2 34.32/ 34.32
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.657587 1
2 27.303739 1
3 26.257984 2
$$
SET #6 of 17 TRIAL #4 of 25
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2984
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4354 (4.88)
Highest Score (Z-score): 39.0524 (4.64)
Lowest Score (Z-score): -4.34838 (-4.26)
Finding symmetry equivalents...
Done
990 unique interpolated peaks in FTF
Storing points...
Done
990 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.588 0.248 0.011 39.0931 4.65
2 0.588 0.249 0.012 39.0658 4.64
3 0.972 0.272 0.314 36.1486 4.04
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.093125
2 39.065792
3 36.148646
4 36.112149
5 35.447276
6 35.241207
7 34.562294
8 34.547100
9 33.990145
10 33.970162
11 33.813272
12 33.626929
13 33.604167
14 33.598568
15 33.580579
16 33.567284
17 33.566882
18 33.505923
19 33.478305
20 33.474339
21 33.472999
22 33.462477
23 33.405380
24 33.218068
25 33.197544
26 33.177270
27 33.085595
28 32.986696
29 32.898788
30 32.848211
31 32.817191
32 32.722246
33 32.608819
34 32.583428
35 32.568608
36 32.567265
37 32.549466
38 32.544278
39 32.495444
40 32.441275
41 32.438179
42 32.435335
43 32.434885
44 32.433196
45 32.427784
46 32.362010
47 32.334924
48 32.264272
49 32.246701
50 32.141444
51 32.127814
52 32.055618
53 31.993938
54 31.957127
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #4 of 25
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #4 of 25
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.588 0.248 0.011 +29.79 4.65 0 2 39.09/ 39.09
2 3 0.972 0.272 0.314 +27.00 4.04 11 3 36.15/ 36.15
3 11 0.620 0.624 0.657 +25.85 3.56 14 2 33.81/ 33.81
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.789507 2
2 27.000743 3
3 25.848772 2
$$
SET #6 of 17 TRIAL #5 of 25
---------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9807
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5261 (4.66)
Highest Score (Z-score): 38.213 (4.66)
Lowest Score (Z-score): -2.63144 (-4.11)
Finding symmetry equivalents...
Done
1066 unique interpolated peaks in FTF
Storing points...
Done
1066 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.745 0.058 0.966 38.2944 4.67
2 0.744 0.057 0.966 38.2642 4.67
3 0.891 0.004 0.572 35.6288 4.10
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.294409
2 38.264239
3 35.628772
4 35.625832
5 34.966521
6 34.950432
7 34.521510
8 33.695789
9 33.565118
10 33.546975
11 33.504875
12 33.344649
13 33.277371
14 33.159105
15 32.970956
16 32.948699
17 32.898427
18 32.548546
19 32.514975
20 32.367333
21 32.359532
22 32.258675
23 32.251428
24 32.059317
25 32.058118
26 32.017491
27 31.932054
28 31.796299
29 31.660762
30 31.400405
31 31.370112
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #5 of 25
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #5 of 25
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.744 0.057 0.966 +29.29 4.67 0 2 38.26/ 38.29
2 4 0.891 0.004 0.572 +27.25 4.10 11 2 35.63/ 35.63
3 7 0.493 0.141 0.049 +26.47 3.86 7 1 34.52/ 34.52
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.285670 2
2 27.248025 2
3 26.468251 1
$$
SET #6 of 17 TRIAL #6 of 25
---------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0437
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4694 (4.90)
Highest Score (Z-score): 38.9463 (4.80)
Lowest Score (Z-score): -4.6055 (-4.10)
Finding symmetry equivalents...
Done
1065 unique interpolated peaks in FTF
Storing points...
Done
1065 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.730 0.045 0.967 38.9841 4.80
2 0.732 0.046 0.968 38.8830 4.78
3 0.720 0.032 0.958 38.3650 4.68
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.984092
2 38.883046
3 38.365006
4 37.297912
5 36.380967
6 36.359071
7 35.242048
8 34.849899
9 34.570063
10 34.130745
11 34.060974
12 34.048254
13 33.996382
14 33.797899
15 33.312260
16 32.979238
17 32.487754
18 32.022476
19 32.016993
20 31.947816
21 31.930380
22 31.925762
23 31.757434
24 31.732478
25 31.721338
26 31.677655
27 31.670360
28 31.665782
29 31.659704
30 31.653082
31 31.569707
32 31.514950
33 31.412198
34 31.390405
35 31.375389
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #6 of 25
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #6 of 25
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.730 0.045 0.967 +30.23 4.80 0 4 38.98/ 38.98
2 5 0.965 0.037 0.671 +26.86 4.27 10 2 36.38/ 36.38
3 7 0.479 0.131 0.047 +25.93 4.04 7 2 35.24/ 35.24
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.231636 4
2 26.857280 2
3 25.931236 2
$$
SET #6 of 17 TRIAL #7 of 25
---------------------------
Search Euler = 332.7 8.4 79.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8751
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6826 (4.77)
Highest Score (Z-score): 39.6891 (5.03)
Lowest Score (Z-score): -3.53828 (-4.03)
Finding symmetry equivalents...
Done
1077 unique interpolated peaks in FTF
Storing points...
Done
1077 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.722 0.033 0.965 39.7983 5.05
2 0.723 0.034 0.966 39.7642 5.04
3 0.720 0.030 0.964 39.6917 5.03
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.798347
2 39.764151
3 39.691706
4 38.901773
5 37.749652
6 36.093410
7 36.088923
8 36.038533
9 35.652988
10 35.592175
11 35.246218
12 35.106398
13 34.386917
14 34.372697
15 33.827232
16 33.802006
17 33.284865
18 33.244280
19 32.720780
20 32.674488
21 32.484468
22 32.214420
23 32.202450
24 32.144756
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #7 of 25
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #7 of 25
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.722 0.033 0.965 +30.89 5.05 0 5 39.80/ 39.80
2 6 0.486 0.136 0.045 +27.21 4.28 7 3 36.09/ 36.09
3 10 0.563 0.723 0.097 +26.97 4.17 8 3 35.59/ 35.65
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.893851 5
2 27.205782 3
3 26.967267 3
$$
SET #6 of 17 TRIAL #8 of 25
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1927
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6812 (4.91)
Highest Score (Z-score): 37.2946 (4.41)
Lowest Score (Z-score): -4.31174 (-4.08)
Finding symmetry equivalents...
Done
907 unique interpolated peaks in FTF
Storing points...
Done
907 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.262 0.106 0.994 37.3843 4.42
2 0.262 0.106 0.994 37.3564 4.42
3 0.405 0.517 0.087 35.6263 4.07
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.384350
2 37.356379
3 35.626304
4 35.619316
5 34.284499
6 34.278706
7 34.090030
8 34.080936
9 34.045125
10 34.018725
11 33.783839
12 33.782144
13 33.396504
14 33.111555
15 33.104602
16 33.037600
17 33.028935
18 33.005953
19 32.999565
20 32.703624
21 32.625605
22 32.455792
23 32.444158
24 32.436833
25 32.396430
26 32.361909
27 32.269060
28 32.189989
29 32.185929
30 32.099775
31 32.069551
32 32.057427
33 32.038859
34 32.032543
35 32.015339
36 32.009073
37 31.993599
38 31.993536
39 31.991688
40 31.949589
41 31.803187
42 31.790278
43 31.708253
44 31.693260
45 31.687372
46 31.651910
47 31.512084
48 31.507634
49 31.499938
50 31.391989
51 31.356962
52 31.330640
53 31.325478
54 31.264909
55 31.207484
56 31.187698
57 31.178979
58 31.116845
59 31.082781
60 31.068055
61 31.065184
62 31.053684
63 30.968826
64 30.927226
65 30.798537
66 30.706369
67 30.634649
68 30.554265
69 30.463104
70 30.431329
71 30.342509
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #8 of 25
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #8 of 25
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.262 0.106 0.994 +26.41 4.42 0 2 37.38/ 37.38
2 9 0.001 0.698 0.160 +26.08 3.74 10 2 34.05/ 34.05
3 4 0.405 0.517 0.087 +25.54 4.06 7 2 35.62/ 35.63
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.407558 2
2 26.080535 2
3 25.536021 2
$$
SET #6 of 17 TRIAL #9 of 25
---------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7729
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6118 (4.49)
Highest Score (Z-score): 36.7437 (4.48)
Lowest Score (Z-score): -1.95285 (-4.13)
Finding symmetry equivalents...
Done
1038 unique interpolated peaks in FTF
Storing points...
Done
1038 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.684 0.788 0.890 36.9416 4.53
2 0.685 0.788 0.890 36.9248 4.52
3 0.740 0.607 0.969 36.1972 4.36
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.941634
2 36.924777
3 36.197227
4 35.722903
5 35.718515
6 34.063164
7 34.061005
8 33.572409
9 33.378493
10 33.332780
11 33.328153
12 33.287916
13 33.214203
14 32.650215
15 32.623856
16 32.535732
17 32.531470
18 32.162976
19 32.156581
20 32.153223
21 31.990226
22 31.918623
23 31.681896
24 31.656754
25 31.617625
26 31.461341
27 31.456735
28 31.418073
29 31.387316
30 31.368233
31 31.194342
32 31.113790
33 31.071035
34 31.028699
35 31.007193
36 31.004456
37 30.994234
38 30.992767
39 30.990336
40 30.941862
41 30.870317
42 30.804128
43 30.799988
44 30.770441
45 30.718047
46 30.689920
47 30.671857
48 30.632543
49 30.590797
50 30.531869
51 30.508721
52 30.422484
53 30.417940
54 30.394143
55 30.342192
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #9 of 25
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #9 of 25
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.684 0.788 0.890 +27.95 4.53 0 2 36.94/ 36.94
2 3 0.740 0.607 0.969 +27.19 4.36 5 1 36.20/ 36.20
3 5 0.002 0.609 0.060 +27.08 4.25 10 2 35.72/ 35.72
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.953830 2
2 27.185166 1
3 27.080626 2
$$
SET #6 of 17 TRIAL #10 of 25
----------------------------
Search Euler = 272.4 115.1 146.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7947
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4398 (4.58)
Highest Score (Z-score): 35.8798 (4.25)
Lowest Score (Z-score): -3.27179 (-4.31)
Finding symmetry equivalents...
Done
1013 unique interpolated peaks in FTF
Storing points...
Done
1013 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.523 0.028 0.956 36.0434 4.28
2 0.523 0.028 0.957 36.0349 4.28
3 0.283 0.226 0.022 35.3123 4.12
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.043441
2 36.034926
3 35.312253
4 35.294837
5 34.758961
6 32.763555
7 32.724822
8 32.583391
9 32.539238
10 32.463904
11 32.359076
12 32.302252
13 32.291921
14 32.189937
15 32.186580
16 32.147191
17 32.078896
18 32.059745
19 32.042148
20 31.697919
21 31.531700
22 31.525464
23 31.206286
24 31.204152
25 31.186160
26 31.184379
27 31.161183
28 31.139253
29 31.116391
30 31.014145
31 31.003816
32 30.971572
33 30.954730
34 30.868298
35 30.809474
36 30.769069
37 30.749479
38 30.749033
39 30.696161
40 30.662001
41 30.634528
42 30.599268
43 30.597828
44 30.423554
45 30.409984
46 30.395429
47 30.251706
48 30.247592
49 30.176257
50 30.164937
51 30.153279
52 30.087308
53 30.075096
54 30.009897
55 29.955276
56 29.910043
57 29.858037
58 29.768149
59 29.763578
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #10 of 25
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #10 of 25
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.523 0.028 0.956 +27.40 4.28 0 2 36.04/ 36.04
2 4 0.283 0.225 0.022 +27.07 4.12 8 2 35.29/ 35.31
3 5 0.224 0.586 0.184 +25.65 4.00 12 1 34.76/ 34.76
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.395028 2
2 27.071793 2
3 25.652397 1
$$
SET #6 of 17 TRIAL #11 of 25
----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7126
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1189 (4.82)
Highest Score (Z-score): 38.5997 (4.87)
Lowest Score (Z-score): -5.42865 (-4.26)
Finding symmetry equivalents...
Done
962 unique interpolated peaks in FTF
Storing points...
Done
962 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.740 0.055 0.967 38.7955 4.91
2 0.482 0.134 0.050 34.8308 4.09
3 0.642 0.189 0.877 34.1935 3.96
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.795550
2 34.830760
3 34.193541
4 34.044412
5 33.996447
6 33.558001
7 33.044092
8 33.020582
9 32.839551
10 32.714079
11 32.653782
12 32.630070
13 32.477937
14 31.967885
15 31.764327
16 31.614828
17 31.560275
18 31.417604
19 31.374118
20 31.317972
21 31.308422
22 31.197813
23 31.152801
24 31.151860
25 31.141060
26 31.123528
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #11 of 25
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #11 of 25
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.740 0.055 0.967 +30.06 4.91 0 1 38.80/ 38.80
2 2 0.482 0.134 0.050 +25.94 4.09 7 1 34.83/ 34.83
3 3 0.642 0.189 0.877 +25.45 3.96 5 1 34.19/ 34.19
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.061694 1
2 25.941351 1
3 25.454546 1
$$
SET #6 of 17 TRIAL #12 of 25
----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0347
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.863 (4.70)
Highest Score (Z-score): 36.2941 (4.34)
Lowest Score (Z-score): -5.85867 (-4.62)
Finding symmetry equivalents...
Done
976 unique interpolated peaks in FTF
Storing points...
Done
976 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.256 0.231 0.994 36.4382 4.37
2 0.257 0.232 0.995 36.4069 4.37
3 0.885 0.087 0.510 35.4296 4.16
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.438202
2 36.406859
3 35.429589
4 35.399129
5 34.949337
6 34.927502
7 33.138259
8 32.840717
9 32.832683
10 32.357073
11 32.348956
12 32.066053
13 32.017208
14 31.998307
15 31.973885
16 31.930896
17 31.828682
18 31.801697
19 31.739737
20 31.665173
21 31.656274
22 31.620748
23 31.407436
24 31.380939
25 31.355140
26 31.276963
27 31.165785
28 31.163898
29 31.036445
30 31.018328
31 31.000798
32 30.984115
33 30.732373
34 30.546218
35 30.515341
36 30.200071
37 30.161122
38 30.095674
39 30.086363
40 30.051724
41 29.961733
42 29.933882
43 29.818900
44 29.796872
45 29.795053
46 29.782080
47 29.753966
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #12 of 25
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #12 of 25
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.257 0.232 0.995 +27.96 4.37 0 2 36.41/ 36.44
2 4 0.885 0.088 0.510 +25.00 4.15 13 2 35.40/ 35.43
3 5 0.521 0.961 0.947 +24.09 4.06 10 2 34.95/ 34.95
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.959825 2
2 25.003019 2
3 24.092034 2
$$
SET #6 of 17 TRIAL #13 of 25
----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.967
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2789 (5.02)
Highest Score (Z-score): 37.0199 (4.53)
Lowest Score (Z-score): -5.81293 (-4.00)
Finding symmetry equivalents...
Done
975 unique interpolated peaks in FTF
Storing points...
Done
975 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.591 0.246 0.008 37.0759 4.54
2 0.979 0.279 0.311 34.2525 3.98
3 0.979 0.279 0.312 34.2418 3.97
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.075868
2 34.252467
3 34.241770
4 33.793705
5 33.761149
6 33.750220
7 33.342019
8 33.322148
9 33.320500
10 32.646184
11 32.627474
12 32.205992
13 32.112733
14 32.110424
15 31.726459
16 31.658900
17 31.467748
18 31.215968
19 31.209756
20 31.199562
21 30.962196
22 30.927366
23 30.922265
24 30.911429
25 30.908993
26 30.739302
27 30.698179
28 30.674116
29 30.497755
30 30.492350
31 30.489114
32 30.487741
33 30.486463
34 30.484079
35 30.479575
36 30.442502
37 30.404476
38 30.384211
39 30.249121
40 30.243225
41 30.231129
42 30.211912
43 30.200309
44 30.182399
45 30.174175
46 30.007674
47 29.984739
48 29.983352
49 29.977591
50 29.971748
51 29.960158
52 29.833196
53 29.814222
54 29.758926
55 29.736696
56 29.678918
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #13 of 25
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #13 of 25
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.591 0.246 0.008 +27.57 4.54 0 1 37.08/ 37.08
2 2 0.979 0.279 0.311 +25.01 3.98 11 2 34.25/ 34.25
3 7 0.071 0.295 0.699 +24.37 3.79 13 2 33.34/ 33.34
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.568364 1
2 25.007190 2
3 24.370125 2
$$
SET #6 of 17 TRIAL #14 of 25
----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8873
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5577 (4.94)
Highest Score (Z-score): 35.6688 (4.28)
Lowest Score (Z-score): -4.15673 (-3.79)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.292 0.086 0.948 35.6988 4.28
2 0.368 0.046 0.079 34.8357 4.11
3 0.271 0.097 0.974 34.4537 4.03
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.698789
2 34.835749
3 34.453723
4 34.404215
5 34.382371
6 33.745818
7 33.485596
8 33.441101
9 33.092328
10 33.090453
11 33.033570
12 32.972339
13 32.967027
14 32.964305
15 32.405229
16 32.385444
17 32.366515
18 32.358557
19 32.327355
20 32.174681
21 31.976828
22 31.880194
23 31.847144
24 31.816718
25 31.716722
26 31.400156
27 31.174758
28 31.170755
29 31.024090
30 30.559567
31 30.542105
32 30.523161
33 30.510046
34 30.077329
35 30.061790
36 30.052266
37 30.046435
38 29.960443
39 29.540840
40 29.499134
41 29.482984
42 29.460184
43 29.441882
44 29.404193
45 29.397997
46 29.368625
47 29.330974
48 29.255921
49 29.226232
50 29.199927
51 29.190854
52 29.165502
53 29.128714
54 29.119729
55 29.046442
56 29.034215
57 28.995872
58 28.954893
59 28.917912
60 28.917560
61 28.913051
62 28.886528
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #14 of 25
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #14 of 25
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.368 0.046 0.079 +26.26 4.11 0 1 34.84/ 34.84
2 1 0.292 0.086 0.948 +25.09 4.28 4 1 35.70/ 35.70
3 6 0.478 0.963 0.867 +24.69 3.89 7 1 33.75/ 33.75
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.255245 1
2 25.093825 1
3 24.691157 1
$$
SET #6 of 17 TRIAL #15 of 25
----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7755
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8524 (4.78)
Highest Score (Z-score): 40.7973 (5.43)
Lowest Score (Z-score): -7.625 (-4.71)
Finding symmetry equivalents...
Done
1136 unique interpolated peaks in FTF
Storing points...
Done
1136 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.570 0.958 0.996 40.9689 5.47
2 0.335 0.096 0.040 36.3046 4.49
3 0.298 0.425 0.984 33.7134 3.95
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.968876
2 36.304621
3 33.713392
4 33.705204
5 32.667581
6 32.563349
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #15 of 25
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #15 of 25
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.570 0.958 0.996 +31.33 5.47 0 1 40.97/ 40.97
2 2 0.335 0.096 0.040 +27.17 4.49 7 1 36.30/ 36.30
3 5 0.914 0.219 0.814 +24.07 3.73 9 2 32.67/ 32.67
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.334511 1
2 27.168196 1
3 24.068000 2
$$
SET #6 of 17 TRIAL #16 of 25
----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3664
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9766 (4.85)
Highest Score (Z-score): 40.7463 (5.31)
Lowest Score (Z-score): -6.39499 (-4.41)
Finding symmetry equivalents...
Done
1052 unique interpolated peaks in FTF
Storing points...
Done
1052 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.847 0.004 0.541 40.9006 5.35
2 0.755 0.047 0.430 37.4988 4.64
3 0.717 0.493 0.044 35.5096 4.23
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.900578
2 37.498810
3 35.509555
4 35.496787
5 35.349516
6 35.343386
7 34.747254
8 34.539335
9 34.533497
10 34.508137
11 33.431744
12 33.200415
13 33.199685
14 33.103414
15 33.053165
16 33.048351
17 32.860041
18 32.622489
19 32.619054
20 32.588920
21 32.544007
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #16 of 25
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #16 of 25
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.847 0.004 0.541 +28.95 5.35 0 1 40.90/ 40.90
2 2 0.755 0.047 0.430 +27.30 4.64 4 1 37.50/ 37.50
3 6 0.004 0.545 0.958 +25.46 4.20 13 3 35.34/ 35.35
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.946166 1
2 27.304203 1
3 25.461112 3
$$
SET #6 of 17 TRIAL #17 of 25
----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4262
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6389 (4.46)
Highest Score (Z-score): 35.9019 (4.55)
Lowest Score (Z-score): -3.43895 (-4.28)
Finding symmetry equivalents...
Done
1119 unique interpolated peaks in FTF
Storing points...
Done
1119 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.742 0.605 0.969 36.0217 4.57
2 0.742 0.605 0.970 36.0117 4.57
3 0.784 0.086 0.476 33.2465 3.95
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.021679
2 36.011712
3 33.246495
4 33.245072
5 32.757384
6 32.716199
7 32.131332
8 32.056440
9 32.040689
10 32.022357
11 31.892662
12 31.886385
13 31.435419
14 31.415009
15 31.154711
16 31.012286
17 30.938669
18 30.664290
19 30.654935
20 30.618154
21 30.587497
22 30.579538
23 30.541716
24 30.536855
25 30.536467
26 30.492730
27 30.491532
28 30.430814
29 30.335530
30 30.216234
31 30.201016
32 30.101842
33 30.090291
34 30.074083
35 30.048831
36 30.036635
37 30.033679
38 30.033460
39 29.976642
40 29.916301
41 29.909341
42 29.861579
43 29.775306
44 29.708748
45 29.700760
46 29.595655
47 29.584220
48 29.580419
49 29.550901
50 29.506056
51 29.488105
52 29.401925
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #17 of 25
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #17 of 25
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.742 0.605 0.970 +27.21 4.57 0 2 36.01/ 36.02
2 3 0.784 0.086 0.476 +24.98 3.95 15 2 33.25/ 33.25
3 5 0.008 0.600 0.049 +24.38 3.84 6 2 32.76/ 32.76
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.205617 2
2 24.979374 2
3 24.380221 2
$$
SET #6 of 17 TRIAL #18 of 25
----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1501
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5502 (4.50)
Highest Score (Z-score): 33.2536 (3.93)
Lowest Score (Z-score): -3.62293 (-4.26)
Finding symmetry equivalents...
Done
1062 unique interpolated peaks in FTF
Storing points...
Done
1062 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 132 sites over 67.5% of top
132 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.498 0.961 0.201 33.3861 3.96
2 0.501 0.964 0.202 33.3775 3.96
3 0.513 0.981 0.206 33.0536 3.89
#SITES = 132: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.386129
2 33.377480
3 33.053641
4 32.751299
5 32.672391
6 32.669786
7 32.544597
8 32.447141
9 32.278375
10 32.259274
11 32.077004
12 32.047477
13 31.866356
14 31.625704
15 31.543465
16 31.137801
17 31.110729
18 30.769009
19 30.739830
20 30.665505
21 30.657326
22 30.576561
23 30.543356
24 30.417383
25 30.402306
26 30.396038
27 30.363479
28 30.069094
29 30.042885
30 30.042709
31 30.038237
32 30.037860
33 29.952025
34 29.847622
35 29.720155
36 29.679830
37 29.651184
38 29.645774
39 29.615102
40 29.476314
41 29.432161
42 29.392470
43 29.306114
44 29.292055
45 29.257374
46 29.217639
47 29.159919
48 29.085687
49 29.073794
50 29.041559
51 29.011984
52 28.883231
53 28.870324
54 28.867410
55 28.852255
56 28.830346
57 28.819144
58 28.798468
59 28.798079
60 28.767663
61 28.723284
62 28.721144
63 28.703544
64 28.666954
65 28.626387
66 28.556280
67 28.555160
68 28.518396
69 28.516161
70 28.505350
71 28.463657
72 28.400926
73 28.390904
74 28.380668
75 28.311865
76 28.267102
77 28.256774
78 28.254161
79 28.247548
80 28.240818
81 28.240341
82 28.229778
83 28.224468
84 28.131249
85 28.129529
86 28.117245
87 28.114846
88 28.113943
89 28.111220
90 28.086201
91 28.077337
92 28.053229
93 28.039404
94 28.038611
95 28.018630
96 27.994840
97 27.989997
98 27.980752
99 27.965219
100 27.964992
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #18 of 25
0% 100%
|==| DONE
Top 132 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #18 of 25
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.498 0.961 0.201 +24.60 3.96 0 5 33.39/ 33.39
2 5 0.010 0.612 0.062 +24.33 3.80 9 3 32.67/ 32.67
3 4 0.982 0.919 0.814 +24.25 3.82 14 1 32.75/ 32.75
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.603414 5
2 24.333730 3
3 24.245747 1
$$
SET #6 of 17 TRIAL #19 of 25
----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.312
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.689 (4.49)
Highest Score (Z-score): 36.9879 (4.74)
Lowest Score (Z-score): -2.36963 (-4.02)
Finding symmetry equivalents...
Done
991 unique interpolated peaks in FTF
Storing points...
Done
991 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.689 0.793 0.893 37.1357 4.78
2 0.738 0.612 0.971 34.9320 4.29
3 0.737 0.612 0.971 34.9232 4.28
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.135704
2 34.932006
3 34.923241
4 33.702309
5 33.697897
6 33.404342
7 32.800468
8 32.482830
9 32.340996
10 32.172104
11 32.167795
12 32.061088
13 32.046015
14 31.992377
15 31.933826
16 31.742142
17 31.710286
18 31.505126
19 31.352594
20 31.342496
21 31.253019
22 31.214278
23 31.170067
24 31.101269
25 30.886771
26 30.788838
27 30.765930
28 30.594400
29 30.549157
30 30.528875
31 30.375498
32 30.334430
33 30.320175
34 30.318735
35 30.274722
36 30.263993
37 30.202197
38 30.173312
39 30.167165
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #19 of 25
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #19 of 25
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.689 0.793 0.893 +27.60 4.78 0 1 37.14/ 37.14
2 3 0.737 0.612 0.971 +25.65 4.28 5 2 34.92/ 34.93
3 4 0.025 0.148 0.486 +24.96 4.01 15 2 33.70/ 33.70
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.597687 1
2 25.653573 2
3 24.959852 2
$$
SET #6 of 17 TRIAL #20 of 25
----------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7667
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4727 (4.49)
Highest Score (Z-score): 35.665 (4.50)
Lowest Score (Z-score): -3.41953 (-4.21)
Finding symmetry equivalents...
Done
1058 unique interpolated peaks in FTF
Storing points...
Done
1058 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.684 0.787 0.894 35.7384 4.52
2 0.523 0.997 0.215 34.0267 4.13
3 0.524 0.998 0.216 33.9762 4.12
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.738378
2 34.026689
3 33.976217
4 33.672191
5 33.638399
6 33.322523
7 33.314778
8 33.062071
9 33.033809
10 32.392074
11 32.088904
12 32.072266
13 31.915985
14 31.774499
15 31.508599
16 31.507606
17 31.408115
18 31.348611
19 30.593174
20 30.576430
21 30.393290
22 30.392830
23 30.300625
24 30.190512
25 30.187895
26 30.183927
27 30.182950
28 30.111894
29 29.966875
30 29.760796
31 29.706095
32 29.671787
33 29.656023
34 29.523604
35 29.516133
36 29.511528
37 29.506771
38 29.332623
39 29.331560
40 29.283504
41 29.250784
42 29.173158
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #20 of 25
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #20 of 25
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.684 0.787 0.894 +26.97 4.52 0 1 35.74/ 35.74
2 7 0.008 0.615 0.066 +25.10 3.98 10 2 33.31/ 33.32
3 4 0.934 0.687 0.865 +24.81 4.06 7 2 33.67/ 33.67
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.974405 1
2 25.096331 2
3 24.809176 2
$$
SET #6 of 17 TRIAL #21 of 25
----------------------------
Search Euler = 341.4 14.4 78.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.538
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7272 (4.63)
Highest Score (Z-score): 35.6182 (4.51)
Lowest Score (Z-score): -4.01576 (-4.05)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.893 0.006 0.573 35.6322 4.51
2 0.027 0.078 0.475 34.8878 4.35
3 0.031 0.080 0.476 34.8533 4.34
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.632197
2 34.887788
3 34.853338
4 34.528924
5 34.464705
6 34.451256
7 34.077916
8 33.965932
9 32.237960
10 31.937287
11 31.818615
12 31.637233
13 31.634459
14 31.464019
15 31.412029
16 31.235345
17 31.194851
18 30.851720
19 30.798341
20 30.241339
21 30.238048
22 30.108838
23 30.078402
24 30.046713
25 29.889573
26 29.829614
27 29.759669
28 29.743895
29 29.731054
30 29.692691
31 29.689233
32 29.586614
33 29.523416
34 29.522166
35 29.485319
36 29.485198
37 29.471657
38 29.448915
39 29.245612
40 29.212505
41 29.164923
42 29.160694
43 29.135106
44 29.130042
45 29.111468
46 29.085911
47 29.053793
48 29.041696
49 28.953572
50 28.900369
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #21 of 25
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #21 of 25
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.893 0.006 0.573 +27.52 4.51 0 1 35.63/ 35.63
2 2 0.027 0.078 0.475 +26.48 4.35 4 2 34.89/ 34.89
3 4 0.594 0.735 0.096 +26.20 4.27 13 1 34.53/ 34.53
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.515284 1
2 26.475058 2
3 26.199737 1
$$
SET #6 of 17 TRIAL #22 of 25
----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.124
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0759 (4.52)
Highest Score (Z-score): 35.4193 (4.50)
Lowest Score (Z-score): -3.48113 (-4.11)
Finding symmetry equivalents...
Done
1098 unique interpolated peaks in FTF
Storing points...
Done
1098 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.008 0.605 0.057 35.5530 4.53
2 0.505 0.978 0.204 33.0670 3.98
3 0.508 0.981 0.205 33.0334 3.97
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.553040
2 33.067040
3 33.033425
4 32.592381
5 32.484790
6 32.051255
7 31.356282
8 31.336014
9 31.187119
10 31.182457
11 30.942584
12 30.893949
13 30.890290
14 30.886373
15 30.878132
16 30.560346
17 30.489442
18 30.323524
19 30.208285
20 30.186549
21 30.143506
22 30.004963
23 29.991891
24 29.906590
25 29.725891
26 29.657845
27 29.588811
28 29.577719
29 29.560981
30 29.549303
31 29.517873
32 29.442620
33 29.406555
34 29.378400
35 29.369736
36 29.269398
37 29.245127
38 29.241068
39 29.228588
40 29.218844
41 29.207344
42 29.147178
43 29.142789
44 29.107015
45 29.091416
46 29.005717
47 29.005289
48 28.996861
49 28.992714
50 28.975809
51 28.970648
52 28.963635
53 28.949775
54 28.933891
55 28.912460
56 28.904236
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #22 of 25
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #22 of 25
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.008 0.605 0.057 +27.07 4.53 0 1 35.55/ 35.55
2 2 0.505 0.978 0.204 +24.33 3.98 9 4 33.07/ 33.07
3 6 0.680 0.794 0.891 +23.23 3.76 11 1 32.05/ 32.05
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.071502 1
2 24.325617 4
3 23.231497 1
$$
SET #6 of 17 TRIAL #23 of 25
----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4832
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7178 (4.94)
Highest Score (Z-score): 35.9325 (4.50)
Lowest Score (Z-score): -5.84749 (-3.96)
Finding symmetry equivalents...
Done
1128 unique interpolated peaks in FTF
Storing points...
Done
1128 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.713 0.023 0.964 36.0178 4.52
2 0.715 0.025 0.967 35.9912 4.51
3 0.729 0.042 0.980 35.1612 4.34
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.017817
2 35.991230
3 35.161225
4 34.409123
5 34.163489
6 33.423260
7 33.292282
8 32.902449
9 32.883221
10 32.849758
11 32.319623
12 32.016497
13 31.657725
14 31.543139
15 31.379997
16 31.336486
17 31.191921
18 31.165155
19 31.153258
20 30.737785
21 30.705912
22 30.682849
23 30.645927
24 30.574973
25 30.523664
26 30.495105
27 30.461220
28 30.225923
29 30.065444
30 29.837327
31 29.666423
32 29.654124
33 29.511007
34 29.485735
35 29.477995
36 29.387822
37 29.335947
38 29.300484
39 29.299333
40 29.269938
41 29.216772
42 29.180295
43 29.164075
44 29.152083
45 29.101118
46 29.038468
47 29.034884
48 29.022225
49 29.021295
50 29.008172
51 28.959224
52 28.779894
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #23 of 25
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #23 of 25
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.713 0.023 0.964 +26.55 4.52 0 5 36.02/ 36.02
2 5 0.482 0.124 0.039 +24.66 4.14 6 1 34.16/ 34.16
3 8 0.576 0.023 0.157 +23.58 3.89 6 2 32.90/ 32.90
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.547842 5
2 24.655795 1
3 23.581589 2
$$
SET #6 of 17 TRIAL #24 of 25
----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8941
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.948 (4.68)
Highest Score (Z-score): 34.2689 (4.13)
Lowest Score (Z-score): -5.81596 (-4.43)
Finding symmetry equivalents...
Done
1143 unique interpolated peaks in FTF
Storing points...
Done
1143 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.633 0.343 0.940 34.3495 4.14
2 0.632 0.342 0.939 34.3293 4.14
3 0.420 0.030 0.522 33.9803 4.06
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.349517
2 34.329279
3 33.980263
4 33.938592
5 33.916061
6 33.844618
7 33.575689
8 33.197625
9 32.871603
10 31.971049
11 31.609494
12 31.598012
13 31.438408
14 31.424005
15 31.229445
16 31.134450
17 31.125583
18 30.825185
19 30.781155
20 30.607684
21 30.604471
22 30.602180
23 30.555743
24 30.555057
25 30.230238
26 30.199598
27 29.709298
28 29.549735
29 29.537366
30 29.529380
31 29.504430
32 29.494332
33 29.435678
34 29.320882
35 29.320727
36 29.073235
37 29.061634
38 29.055134
39 28.973885
40 28.961560
41 28.876475
42 28.847755
43 28.843200
44 28.775506
45 28.774891
46 28.764823
47 28.743918
48 28.727138
49 28.621929
50 28.617522
51 28.588603
52 28.580585
53 28.542092
54 28.532798
55 28.513234
56 28.475442
57 28.465565
58 28.452304
59 28.442547
60 28.429332
61 28.423901
62 28.413396
63 28.389899
64 28.388783
65 28.383738
66 28.338271
67 28.335396
68 28.309394
69 28.258733
70 28.253600
71 28.164904
72 28.148270
73 28.140372
74 28.119425
75 28.114622
76 28.104348
77 28.102572
78 28.099089
79 28.079734
80 28.073040
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #24 of 25
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #24 of 25
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.633 0.343 0.940 +25.61 4.14 0 4 34.35/ 34.35
2 4 0.938 0.609 0.773 +24.99 4.05 9 2 33.94/ 33.94
3 7 0.114 0.114 0.062 +23.67 3.98 11 1 33.58/ 33.58
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.606712 4
2 24.994744 2
3 23.671156 1
$$
SET #6 of 17 TRIAL #25 of 25
----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7617
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.616 (4.80)
Highest Score (Z-score): 38.0669 (4.89)
Lowest Score (Z-score): -4.80261 (-4.05)
Finding symmetry equivalents...
Done
1007 unique interpolated peaks in FTF
Storing points...
Done
1007 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.847 0.000 0.540 38.2095 4.92
2 0.750 0.038 0.428 36.0866 4.48
3 0.751 0.039 0.428 36.0554 4.47
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.209454
2 36.086621
3 36.055411
4 34.416025
5 34.410400
6 34.032308
7 34.021685
8 33.151734
9 33.089712
10 33.077922
11 33.023978
12 32.391779
13 32.271801
14 32.170970
15 32.139089
16 32.126776
17 31.620956
18 31.409519
19 30.975369
20 30.918111
21 30.894436
22 30.786163
23 30.648007
24 30.619490
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 17 TRIAL #25 of 25
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 17 TRIAL #25 of 25
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.847 0.000 0.540 +26.37 4.92 0 1 38.21/ 38.21
2 2 0.750 0.038 0.428 +26.16 4.48 4 2 36.09/ 36.09
3 10 0.009 0.543 0.958 +23.73 3.85 13 3 33.08/ 33.09
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.372037 1
2 26.159281 2
3 23.726443 3
$$
-----------------------------
TRANSLATION FUNCTION #7 OF 17
-----------------------------
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Set #7: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
This TF set has 10 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 272.3 79.7 138.5 autoMR
2 272.5 83.6 133.1 autoMR
3 275.2 74.5 129.5 autoMR
4 272.3 113.4 140.5 autoMR
5 91.9 110.2 136.6 autoMR
6 94.0 70.0 127.5 autoMR
7 92.1 28.0 137.0 autoMR
8 82.8 32.2 142.7 autoMR
9 96.5 32.6 131.4 autoMR
10 273.0 114.5 130.3 autoMR
SET #7 of 17 TRIAL #1 of 10
---------------------------
Search Euler = 272.3 79.7 138.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0316
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4903 (4.76)
Highest Score (Z-score): 37.6282 (4.65)
Lowest Score (Z-score): -5.02927 (-4.31)
Finding symmetry equivalents...
Done
1007 unique interpolated peaks in FTF
Storing points...
Done
1007 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.524 0.886 0.957 37.7390 4.68
2 0.523 0.886 0.957 37.6938 4.67
3 0.802 0.149 0.988 37.1291 4.55
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.738982
2 37.693764
3 37.129072
4 36.397599
5 34.980061
6 34.958395
7 33.827832
8 33.301407
9 33.285659
10 33.250909
11 32.742846
12 32.713618
13 32.649669
14 32.610576
15 32.234186
16 32.201376
17 31.871575
18 31.718888
19 31.687062
20 31.504542
21 31.419961
22 31.272017
23 31.126328
24 31.111860
25 30.704329
26 30.651145
27 30.635872
28 30.621825
29 30.618119
30 30.596080
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 17 TRIAL #1 of 10
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 17 TRIAL #1 of 10
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.802 0.149 0.988 +28.84 4.55 0 2 37.13/ 37.13
2 1 0.524 0.886 0.957 +28.71 4.68 5 2 37.74/ 37.74
3 6 0.285 0.979 0.041 +26.24 4.09 10 2 34.96/ 34.98
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.840522 2
2 28.711346 2
3 26.240730 2
$$
SET #7 of 17 TRIAL #2 of 10
---------------------------
Search Euler = 272.5 83.6 133.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0387
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6033 (4.75)
Highest Score (Z-score): 40.7017 (5.28)
Lowest Score (Z-score): -5.79081 (-4.50)
Finding symmetry equivalents...
Done
936 unique interpolated peaks in FTF
Storing points...
Done
936 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 10 sites over 67.5% of top
10 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.517 0.887 0.955 40.9160 5.33
2 0.802 0.151 0.989 35.5599 4.20
3 0.803 0.151 0.990 35.5449 4.20
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.916001
2 35.559891
3 35.544862
4 34.152959
5 33.988983
6 33.617710
7 33.348584
8 33.132892
9 32.846707
10 32.819194
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 17 TRIAL #2 of 10
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 17 TRIAL #2 of 10
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.517 0.887 0.955 +31.64 5.33 0 1 40.92/ 40.92
2 3 0.803 0.151 0.990 +26.90 4.20 6 2 35.54/ 35.56
3 5 0.496 0.592 0.966 +25.69 3.87 6 2 33.99/ 33.99
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.637200 1
2 26.901722 2
3 25.687665 2
$$
SET #7 of 17 TRIAL #3 of 10
---------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2125
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3282 (4.84)
Highest Score (Z-score): 36.9484 (4.47)
Lowest Score (Z-score): -3.22134 (-3.83)
Finding symmetry equivalents...
Done
962 unique interpolated peaks in FTF
Storing points...
Done
962 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.517 0.878 0.954 37.0398 4.49
2 0.518 0.879 0.954 36.9748 4.48
3 0.822 0.144 0.976 36.3291 4.34
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.039812
2 36.974827
3 36.329081
4 36.287569
5 35.382253
6 34.411441
7 34.307750
8 33.240863
9 33.234986
10 32.969553
11 32.963365
12 32.485080
13 32.473899
14 31.194670
15 31.160348
16 31.127893
17 31.090818
18 30.899064
19 30.889935
20 30.807971
21 30.659432
22 30.627317
23 30.626837
24 30.615237
25 30.367369
26 30.286730
27 30.242563
28 30.203525
29 30.134507
30 30.119528
31 30.101234
32 30.097929
33 30.089750
34 30.087849
35 30.087300
36 30.078195
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 17 TRIAL #3 of 10
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 17 TRIAL #3 of 10
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.822 0.144 0.976 +28.06 4.34 0 2 36.33/ 36.33
2 2 0.518 0.879 0.954 +27.88 4.48 6 2 36.97/ 37.04
3 5 0.272 0.964 0.029 +25.77 4.15 10 1 35.38/ 35.38
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.059666 2
2 27.884370 2
3 25.771566 1
$$
SET #7 of 17 TRIAL #4 of 10
---------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.95
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.2137 (4.67)
Highest Score (Z-score): 38.5629 (4.78)
Lowest Score (Z-score): -5.38266 (-4.62)
Finding symmetry equivalents...
Done
1241 unique interpolated peaks in FTF
Storing points...
Done
1241 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.518 0.914 0.964 38.8490 4.84
2 0.518 0.914 0.964 38.8292 4.84
3 0.653 0.266 0.063 35.0476 4.03
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.848957
2 38.829172
3 35.047594
4 35.005227
5 34.943370
6 34.724311
7 34.675477
8 33.345719
9 32.836548
10 32.718231
11 32.335351
12 32.318685
13 32.177014
14 32.135012
15 31.767542
16 31.751682
17 31.683668
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 17 TRIAL #4 of 10
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 17 TRIAL #4 of 10
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.518 0.914 0.964 +29.28 4.84 0 2 38.83/ 38.85
2 7 0.648 0.249 0.051 +26.40 3.95 6 4 34.68/ 35.05
3 6 0.281 0.001 0.575 +26.20 3.96 12 1 34.72/ 34.72
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.284609 2
2 26.395771 4
3 26.197127 1
$$
SET #7 of 17 TRIAL #5 of 10
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8644
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2703 (5.24)
Highest Score (Z-score): 37.3397 (4.40)
Lowest Score (Z-score): -7.5521 (-4.17)
Finding symmetry equivalents...
Done
948 unique interpolated peaks in FTF
Storing points...
Done
948 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.880 0.039 0.444 37.6314 4.46
2 0.879 0.038 0.444 37.5709 4.45
3 0.861 0.507 0.960 35.9317 4.13
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.631435
2 37.570863
3 35.931749
4 35.909895
5 35.900363
6 35.144884
7 35.074667
8 34.631137
9 34.525779
10 34.278999
11 34.148463
12 34.147354
13 34.136071
14 34.113943
15 33.837440
16 33.804064
17 33.306341
18 33.273660
19 33.195340
20 32.967922
21 32.593379
22 32.577202
23 32.436537
24 32.320732
25 32.311833
26 32.299916
27 32.299518
28 32.208686
29 32.163053
30 31.999913
31 31.869210
32 31.833653
33 31.830661
34 31.393258
35 31.324629
36 31.262137
37 31.217845
38 31.192289
39 31.191206
40 31.114647
41 31.086646
42 31.043309
43 31.003925
44 30.825071
45 30.765637
46 30.554060
47 30.553395
48 30.460566
49 30.118657
50 30.103228
51 30.085758
52 30.085402
53 30.085308
54 30.079721
55 30.075989
56 30.053078
57 30.047444
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 17 TRIAL #5 of 10
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 17 TRIAL #5 of 10
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.861 0.507 0.960 +27.09 4.13 0 3 35.93/ 35.93
2 1 0.880 0.039 0.444 +25.71 4.46 15 2 37.63/ 37.63
3 7 0.537 0.881 0.844 +24.65 3.97 11 3 35.07/ 35.14
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.085756 3
2 25.709401 2
3 24.645051 3
$$
SET #7 of 17 TRIAL #6 of 10
---------------------------
Search Euler = 94.0 70.0 127.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6344
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9762 (4.74)
Highest Score (Z-score): 35.2487 (4.28)
Lowest Score (Z-score): -6.84383 (-4.60)
Finding symmetry equivalents...
Done
990 unique interpolated peaks in FTF
Storing points...
Done
990 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.561 0.021 0.963 35.3348 4.30
2 0.894 0.136 0.409 33.2695 3.86
3 0.390 0.913 0.081 33.1531 3.84
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.334823
2 33.269495
3 33.153124
4 33.151043
5 32.217702
6 31.870147
7 31.859976
8 31.850071
9 31.846069
10 31.825901
11 31.800419
12 31.594386
13 31.592524
14 31.431006
15 31.305355
16 31.220753
17 31.217601
18 31.194274
19 31.131326
20 31.103130
21 30.989713
22 30.809935
23 30.800753
24 30.784731
25 30.635451
26 30.512095
27 30.433743
28 30.283534
29 30.233908
30 30.183656
31 30.154235
32 30.110723
33 30.095289
34 30.066022
35 30.061055
36 29.901272
37 29.899172
38 29.790412
39 29.748574
40 29.644868
41 29.442896
42 29.430106
43 29.399924
44 29.327693
45 29.294951
46 29.237378
47 29.221695
48 29.208900
49 29.208484
50 29.187521
51 29.145741
52 29.087473
53 29.060291
54 28.924325
55 28.919928
56 28.914173
57 28.906414
58 28.886052
59 28.883317
60 28.784718
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 17 TRIAL #6 of 10
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 17 TRIAL #6 of 10
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.561 0.021 0.963 +25.45 4.30 0 1 35.33/ 35.33
2 3 0.390 0.913 0.081 +23.80 3.84 5 2 33.15/ 33.15
3 10 0.756 0.561 0.463 +23.61 3.56 14 1 31.83/ 31.83
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.445344 1
2 23.802597 2
3 23.608577 1
$$
SET #7 of 17 TRIAL #7 of 10
---------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1166
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.2269 (4.50)
Highest Score (Z-score): 35.0921 (4.42)
Lowest Score (Z-score): -3.72591 (-4.22)
Finding symmetry equivalents...
Done
1036 unique interpolated peaks in FTF
Storing points...
Done
1036 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.576 0.842 0.920 35.1386 4.43
2 0.577 0.842 0.920 35.1139 4.42
3 0.733 0.012 0.492 33.4391 4.05
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.138593
2 35.113926
3 33.439083
4 32.962854
5 32.890788
6 32.862904
7 32.780499
8 32.567675
9 32.426884
10 32.225928
11 31.949979
12 31.384786
13 31.354045
14 30.953456
15 30.860727
16 30.686941
17 30.481652
18 30.447715
19 30.339382
20 30.325373
21 30.303300
22 30.148109
23 30.140778
24 30.119909
25 30.003667
26 29.990049
27 29.670613
28 29.632565
29 29.417481
30 29.374076
31 29.365389
32 29.297319
33 29.266755
34 29.236637
35 29.234830
36 29.205501
37 29.130204
38 29.121439
39 29.007289
40 29.004235
41 29.000779
42 28.992457
43 28.979375
44 28.962642
45 28.937396
46 28.904997
47 28.876104
48 28.780231
49 28.762943
50 28.753714
51 28.740100
52 28.721522
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 17 TRIAL #7 of 10
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 17 TRIAL #7 of 10
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.576 0.842 0.920 +27.09 4.43 0 2 35.14/ 35.14
2 5 0.807 0.375 0.921 +25.37 3.93 10 3 32.89/ 32.89
3 3 0.733 0.012 0.492 +24.76 4.05 13 2 33.44/ 33.44
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.087160 2
2 25.374243 3
3 24.764013 2
$$
SET #7 of 17 TRIAL #8 of 10
---------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.361
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7595 (4.60)
Highest Score (Z-score): 35.0504 (4.41)
Lowest Score (Z-score): -5.69606 (-4.45)
Finding symmetry equivalents...
Done
1049 unique interpolated peaks in FTF
Storing points...
Done
1049 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.811 0.371 0.913 35.1954 4.45
2 0.810 0.371 0.914 35.1849 4.44
3 0.570 0.835 0.930 35.1616 4.44
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.195422
2 35.184914
3 35.161566
4 35.152212
5 34.519860
6 34.508551
7 32.958562
8 32.933849
9 32.069836
10 32.056915
11 31.659614
12 31.364991
13 31.360107
14 30.941832
15 30.908312
16 30.784741
17 30.764949
18 30.761577
19 30.487364
20 30.272141
21 30.174235
22 30.144983
23 30.143023
24 30.111214
25 29.953591
26 29.929059
27 29.921197
28 29.908283
29 29.899970
30 29.884301
31 29.871641
32 29.868789
33 29.713246
34 29.512747
35 29.388965
36 29.371177
37 29.354694
38 29.255889
39 29.252391
40 29.249252
41 29.215594
42 29.166277
43 29.030370
44 29.021434
45 29.002278
46 28.992861
47 28.974341
48 28.926992
49 28.882719
50 28.864191
51 28.856584
52 28.827019
53 28.809292
54 28.806238
55 28.754833
56 28.743720
57 28.706131
58 28.696843
59 28.667645
60 28.667374
61 28.632937
62 28.622601
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 17 TRIAL #8 of 10
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 17 TRIAL #8 of 10
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.570 0.835 0.930 +27.49 4.44 0 2 35.15/ 35.16
2 1 0.811 0.371 0.913 +27.26 4.45 10 4 35.20/ 35.20
3 7 0.186 0.833 0.412 +24.77 3.96 15 2 32.96/ 32.96
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.487606 2
2 27.256781 4
3 24.773670 2
$$
SET #7 of 17 TRIAL #9 of 10
---------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0301
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0283 (4.50)
Highest Score (Z-score): 34.2501 (4.27)
Lowest Score (Z-score): -5.91334 (-4.65)
Finding symmetry equivalents...
Done
1152 unique interpolated peaks in FTF
Storing points...
Done
1152 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.816 0.375 0.915 34.3742 4.29
2 0.812 0.377 0.923 34.1731 4.25
3 0.823 0.388 0.923 33.7215 4.15
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.374164
2 34.173113
3 33.721468
4 33.113866
5 33.112377
6 31.730240
7 31.693294
8 31.401722
9 31.260761
10 30.954374
11 30.932160
12 30.703439
13 30.497212
14 30.469188
15 30.362336
16 30.343914
17 30.148889
18 30.118469
19 30.013868
20 29.989539
21 29.821775
22 29.793912
23 29.781283
24 29.689031
25 29.658371
26 29.642068
27 29.611459
28 29.607574
29 29.362387
30 29.353300
31 29.291537
32 29.242561
33 29.153277
34 29.144281
35 29.136031
36 29.116207
37 29.105380
38 29.072543
39 29.071732
40 28.987531
41 28.949911
42 28.943720
43 28.901186
44 28.898569
45 28.885607
46 28.799530
47 28.798812
48 28.736237
49 28.613134
50 28.594399
51 28.588681
52 28.555118
53 28.551446
54 28.523122
55 28.513086
56 28.500893
57 28.485829
58 28.479358
59 28.428088
60 28.375166
61 28.350606
62 28.338779
63 28.336260
64 28.279701
65 28.231168
66 28.225250
67 28.224877
68 28.196490
69 28.174137
70 28.144591
71 28.111978
72 28.108134
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 17 TRIAL #9 of 10
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 17 TRIAL #9 of 10
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.816 0.375 0.915 +26.56 4.29 0 3 34.37/ 34.37
2 4 0.565 0.833 0.924 +25.14 4.01 10 2 33.11/ 33.11
3 6 0.729 0.013 0.489 +23.48 3.71 12 2 31.73/ 31.73
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.560937 3
2 25.141349 2
3 23.480271 2
$$
SET #7 of 17 TRIAL #10 of 10
----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7945
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8853 (4.71)
Highest Score (Z-score): 32.917 (3.83)
Lowest Score (Z-score): -4.3301 (-4.08)
Finding symmetry equivalents...
Done
1128 unique interpolated peaks in FTF
Storing points...
Done
1128 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 121 sites over 67.5% of top
121 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.519 0.926 0.949 32.9411 3.83
2 0.788 0.264 0.663 32.8368 3.81
3 0.640 0.275 0.061 32.8218 3.81
#SITES = 121: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.941062
2 32.836800
3 32.821756
4 32.818980
5 32.787319
6 32.740964
7 32.697055
8 32.570385
9 32.456329
10 32.406094
11 32.397089
12 32.013687
13 31.456516
14 31.446565
15 31.416640
16 31.359392
17 31.326054
18 31.194535
19 31.031267
20 30.711773
21 30.710567
22 30.682926
23 30.681660
24 30.646614
25 30.466083
26 30.428368
27 30.372454
28 30.356256
29 30.273437
30 30.203326
31 30.195144
32 30.180862
33 30.173271
34 30.159535
35 29.969621
36 29.939942
37 29.792163
38 29.616446
39 29.597019
40 29.551406
41 29.547963
42 29.510707
43 29.499468
44 29.489520
45 29.428373
46 29.335690
47 29.311660
48 29.255534
49 29.204206
50 29.137530
51 29.079391
52 29.073519
53 29.051280
54 29.022680
55 29.000656
56 28.984973
57 28.927638
58 28.898878
59 28.895629
60 28.875259
61 28.776638
62 28.701682
63 28.663835
64 28.658144
65 28.600136
66 28.575354
67 28.552382
68 28.545271
69 28.498459
70 28.486950
71 28.426658
72 28.322079
73 28.303444
74 28.297391
75 28.278711
76 28.268305
77 28.247775
78 28.217073
79 28.185754
80 28.182499
81 28.179765
82 28.178380
83 28.171511
84 28.060256
85 28.044541
86 28.028485
87 28.003550
88 27.992468
89 27.980717
90 27.980447
91 27.970980
92 27.958272
93 27.956870
94 27.955413
95 27.955086
96 27.943946
97 27.940754
98 27.878075
99 27.814920
100 27.802105
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 17 TRIAL #10 of 10
0% 100%
|==| DONE
Top 121 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 17 TRIAL #10 of 10
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 9 0.621 0.250 0.048 +23.91 3.73 0 7 32.46/ 32.82
2 1 0.519 0.926 0.949 +23.83 3.83 6 1 32.94/ 32.94
3 2 0.788 0.264 0.663 +23.67 3.81 11 1 32.84/ 32.84
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.909961 7
2 23.825352 1
3 23.673207 1
$$
-----------------------------
TRANSLATION FUNCTION #8 OF 17
-----------------------------
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Set #8: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
This TF set has 10 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 267.4 74.6 315.5 autoMR
2 274.2 74.3 315.1 autoMR
3 91.9 110.2 136.6 autoMR
4 269.9 71.6 319.6 autoMR
5 90.9 107.3 140.7 autoMR
6 94.8 110.2 145.0 autoMR
7 275.8 81.8 135.6 autoMR
8 100.4 66.8 131.8 autoMR
9 268.2 66.7 321.1 autoMR
10 276.4 74.1 138.1 autoMR
SET #8 of 17 TRIAL #1 of 10
---------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9628
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8005 (4.73)
Highest Score (Z-score): 37.6223 (4.40)
Lowest Score (Z-score): -1.89904 (-3.95)
Finding symmetry equivalents...
Done
1020 unique interpolated peaks in FTF
Storing points...
Done
1020 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.739 0.024 0.447 37.8351 4.45
2 0.828 0.945 0.562 37.2231 4.32
3 0.061 0.926 0.564 35.3880 3.93
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.835069
2 37.223095
3 35.387988
4 35.373903
5 35.247876
6 35.223550
7 35.055444
8 35.048837
9 34.862692
10 34.289615
11 34.278053
12 33.734418
13 33.732290
14 33.412316
15 33.312360
16 33.041005
17 33.030124
18 33.000848
19 32.990813
20 32.632832
21 32.573868
22 32.498844
23 32.433245
24 32.420698
25 32.418865
26 32.391229
27 32.260506
28 32.242355
29 32.035171
30 32.022659
31 31.798279
32 31.760982
33 31.576936
34 31.557175
35 31.431944
36 31.415066
37 31.391991
38 31.383564
39 31.333968
40 31.329508
41 31.310326
42 31.288120
43 31.213624
44 31.191340
45 31.130401
46 31.124653
47 31.077195
48 31.029394
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 17 TRIAL #1 of 10
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 17 TRIAL #1 of 10
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.739 0.024 0.447 +29.07 4.45 0 1 37.84/ 37.84
2 2 0.828 0.945 0.562 +28.55 4.32 4 1 37.22/ 37.22
3 4 0.061 0.925 0.564 +26.18 3.93 8 2 35.37/ 35.39
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.069599 1
2 28.546777 1
3 26.181554 2
$$
SET #8 of 17 TRIAL #2 of 10
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9525
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0781 (4.73)
Highest Score (Z-score): 39.4984 (4.74)
Lowest Score (Z-score): -2.59667 (-4.16)
Finding symmetry equivalents...
Done
995 unique interpolated peaks in FTF
Storing points...
Done
995 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.838 0.946 0.561 39.6363 4.77
2 0.732 0.014 0.450 38.9180 4.62
3 0.731 0.013 0.450 38.9113 4.61
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.636349
2 38.917959
3 38.911314
4 38.142932
5 38.116255
6 37.828127
7 35.637176
8 34.816852
9 34.813092
10 34.615629
11 34.440986
12 34.428923
13 33.975977
14 33.086753
15 33.037985
16 32.793063
17 32.621783
18 32.580951
19 32.574878
20 32.559549
21 32.457998
22 32.355413
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 17 TRIAL #2 of 10
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 17 TRIAL #2 of 10
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.838 0.946 0.561 +30.87 4.77 0 1 39.64/ 39.64
2 3 0.731 0.013 0.450 +29.53 4.61 4 3 38.91/ 38.92
3 5 0.059 0.913 0.572 +28.57 4.45 5 2 38.12/ 38.14
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.868125 1
2 29.529358 3
3 28.572747 2
$$
SET #8 of 17 TRIAL #3 of 10
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1797
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3868 (4.85)
Highest Score (Z-score): 37.0762 (4.27)
Lowest Score (Z-score): -2.42285 (-3.88)
Finding symmetry equivalents...
Done
890 unique interpolated peaks in FTF
Storing points...
Done
890 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.743 0.027 0.571 37.2003 4.30
2 0.743 0.027 0.571 37.1892 4.29
3 0.754 0.043 0.566 36.5429 4.16
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.200251
2 37.189246
3 36.542871
4 36.268667
5 35.742070
6 35.600685
7 35.294294
8 34.561509
9 34.434963
10 33.976980
11 33.632669
12 33.620359
13 33.504626
14 32.622890
15 32.594141
16 32.513343
17 32.513001
18 32.369391
19 32.239502
20 32.203026
21 32.164146
22 32.040007
23 32.020108
24 32.016334
25 32.010623
26 31.926678
27 31.913560
28 31.907371
29 31.900846
30 31.810780
31 31.808460
32 31.808383
33 31.783291
34 31.778336
35 31.760359
36 31.742061
37 31.715338
38 31.605388
39 31.588771
40 31.552767
41 31.476378
42 31.437386
43 31.419608
44 31.379276
45 31.373205
46 31.261202
47 31.254134
48 31.212071
49 31.176526
50 31.125621
51 31.104089
52 30.945125
53 30.905287
54 30.830925
55 30.795110
56 30.764212
57 30.759241
58 30.719983
59 30.636312
60 30.611466
61 30.606598
62 30.561214
63 30.444164
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 17 TRIAL #3 of 10
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 17 TRIAL #3 of 10
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.044 0.350 0.893 +27.04 3.97 0 1 35.60/ 35.60
2 1 0.743 0.027 0.571 +26.65 4.30 9 3 37.20/ 37.20
3 5 0.014 0.995 0.608 +26.38 3.99 9 1 35.74/ 35.74
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.040692 1
2 26.649076 3
3 26.379619 1
$$
SET #8 of 17 TRIAL #4 of 10
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.027
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6461 (4.73)
Highest Score (Z-score): 38.7236 (4.67)
Lowest Score (Z-score): -1.59501 (-3.86)
Finding symmetry equivalents...
Done
1047 unique interpolated peaks in FTF
Storing points...
Done
1047 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.833 0.944 0.560 38.8268 4.69
2 0.340 0.339 0.642 36.2109 4.14
3 0.340 0.339 0.642 36.1952 4.13
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.826773
2 36.210860
3 36.195153
4 36.122054
5 36.114678
6 35.196384
7 35.145573
8 35.144501
9 34.511778
10 34.220198
11 34.210612
12 33.246793
13 32.973238
14 32.945376
15 32.647978
16 32.623031
17 32.539303
18 32.325453
19 32.290834
20 32.096895
21 32.070599
22 31.993114
23 31.766940
24 31.743722
25 31.730659
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 17 TRIAL #4 of 10
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 17 TRIAL #4 of 10
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.833 0.944 0.560 +30.02 4.69 0 1 38.83/ 38.83
2 5 0.732 0.017 0.448 +27.00 4.12 4 1 36.11/ 36.11
3 3 0.340 0.339 0.642 +26.90 4.13 9 2 36.20/ 36.21
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.015780 1
2 26.995058 1
3 26.897726 2
$$
SET #8 of 17 TRIAL #5 of 10
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9474
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8689 (4.74)
Highest Score (Z-score): 36.1748 (4.29)
Lowest Score (Z-score): -2.37426 (-3.85)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.743 0.034 0.563 36.2844 4.31
2 0.753 0.046 0.566 35.8799 4.22
3 0.012 0.993 0.608 35.0647 4.05
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.284393
2 35.879881
3 35.064710
4 35.052305
5 34.295790
6 33.666178
7 33.410268
8 33.405004
9 33.157403
10 33.074973
11 32.451570
12 32.417420
13 32.413969
14 31.895217
15 31.868489
16 31.794566
17 31.788602
18 31.757640
19 31.715098
20 31.591698
21 31.546939
22 31.533389
23 31.399137
24 31.365552
25 31.357941
26 31.250673
27 31.213409
28 31.209800
29 31.201055
30 31.116144
31 31.107477
32 31.076049
33 31.067977
34 31.059938
35 31.015901
36 31.014573
37 30.965185
38 30.925556
39 30.913745
40 30.833088
41 30.817031
42 30.797712
43 30.756854
44 30.695304
45 30.623294
46 30.474370
47 30.468977
48 30.468384
49 30.420588
50 30.356546
51 30.329150
52 30.235088
53 30.216070
54 30.161982
55 30.160023
56 30.068291
57 30.028293
58 29.985178
59 29.804642
60 29.676489
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 17 TRIAL #5 of 10
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 17 TRIAL #5 of 10
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.743 0.034 0.563 +26.21 4.31 0 2 36.28/ 36.28
2 3 0.012 0.993 0.608 +25.51 4.05 6 2 35.06/ 35.06
3 6 0.465 0.044 0.541 +24.04 3.76 6 1 33.67/ 33.67
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.205745 2
2 25.513604 2
3 24.044407 1
$$
SET #8 of 17 TRIAL #6 of 10
---------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0152
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8139 (4.69)
Highest Score (Z-score): 35.8576 (4.27)
Lowest Score (Z-score): -2.77962 (-3.96)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.740 0.028 0.570 35.9513 4.29
2 0.038 0.353 0.906 34.6549 4.02
3 0.038 0.353 0.906 34.6526 4.02
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.951319
2 34.654944
3 34.652569
4 33.093124
5 32.862715
6 32.688254
7 32.687568
8 32.683200
9 32.438797
10 32.401591
11 32.269085
12 32.251631
13 32.243627
14 32.218352
15 32.018388
16 31.950264
17 31.795811
18 31.759508
19 31.626237
20 31.606420
21 31.563214
22 31.539957
23 31.229006
24 31.219986
25 31.161673
26 31.140155
27 31.046800
28 30.925533
29 30.916990
30 30.801294
31 30.735581
32 30.602704
33 30.476349
34 30.451109
35 30.448743
36 30.434761
37 30.434743
38 30.432859
39 30.404855
40 30.394965
41 30.215082
42 30.020526
43 30.002779
44 29.934401
45 29.926708
46 29.902099
47 29.860939
48 29.860713
49 29.757816
50 29.756982
51 29.733638
52 29.677768
53 29.676409
54 29.647526
55 29.644439
56 29.629631
57 29.605451
58 29.555242
59 29.554344
60 29.480370
61 29.457175
62 29.434075
63 29.431169
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 17 TRIAL #6 of 10
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 17 TRIAL #6 of 10
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.740 0.028 0.570 +26.25 4.29 0 1 35.95/ 35.95
2 2 0.038 0.353 0.906 +25.96 4.02 9 2 34.65/ 34.65
3 6 0.690 0.825 0.490 +23.91 3.60 4 1 32.69/ 32.69
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.253256 1
2 25.960516 2
3 23.910971 1
$$
SET #8 of 17 TRIAL #7 of 10
---------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2361
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7102 (4.88)
Highest Score (Z-score): 40.2273 (5.23)
Lowest Score (Z-score): -4.634 (-3.97)
Finding symmetry equivalents...
Done
1037 unique interpolated peaks in FTF
Storing points...
Done
1037 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 11 sites over 67.5% of top
11 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.165 0.018 0.459 40.4061 5.27
2 0.240 0.958 0.569 37.5839 4.69
3 0.241 0.958 0.569 37.5453 4.68
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.406130
2 37.583895
3 37.545275
4 35.680560
5 35.374726
6 35.288266
7 35.107314
8 33.961965
9 33.644990
10 33.321703
11 32.520138
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 17 TRIAL #7 of 10
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 17 TRIAL #7 of 10
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.165 0.018 0.459 +28.84 5.27 0 1 40.41/ 40.41
2 3 0.241 0.958 0.569 +27.92 4.68 4 2 37.55/ 37.58
3 4 0.213 0.882 0.140 +26.15 4.30 9 1 35.68/ 35.68
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.842316 1
2 27.919144 2
3 26.147392 1
$$
SET #8 of 17 TRIAL #8 of 10
---------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2387
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4569 (4.64)
Highest Score (Z-score): 36.2107 (4.47)
Lowest Score (Z-score): -1.51345 (-3.66)
Finding symmetry equivalents...
Done
1124 unique interpolated peaks in FTF
Storing points...
Done
1124 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.237 0.023 0.819 36.3436 4.50
2 0.226 0.018 0.813 35.9372 4.41
3 0.423 0.578 0.591 34.8135 4.17
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.343591
2 35.937208
3 34.813486
4 34.780304
5 34.601919
6 34.571106
7 34.201361
8 33.591743
9 33.574835
10 33.546839
11 33.508771
12 32.454820
13 32.354682
14 32.193913
15 32.142331
16 32.091786
17 32.019857
18 31.715849
19 31.697682
20 31.582413
21 31.434860
22 31.434272
23 31.409667
24 31.394088
25 31.327322
26 31.318806
27 31.307538
28 31.283284
29 31.259534
30 31.178335
31 31.119989
32 30.909587
33 30.899422
34 30.892090
35 30.871522
36 30.871064
37 30.862545
38 30.849018
39 30.839947
40 30.802248
41 30.786091
42 30.769871
43 30.753591
44 30.650164
45 30.634143
46 30.570839
47 30.552473
48 30.535048
49 30.534775
50 30.495012
51 30.416872
52 30.374163
53 30.274584
54 30.091956
55 29.717800
56 29.695502
57 29.685902
58 29.666989
59 29.625059
60 29.622507
61 29.595605
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 17 TRIAL #8 of 10
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 17 TRIAL #8 of 10
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.237 0.023 0.819 +26.69 4.50 0 2 36.34/ 36.34
2 7 0.047 0.894 0.466 +25.44 4.04 9 1 34.20/ 34.20
3 3 0.423 0.578 0.591 +25.33 4.17 12 2 34.81/ 34.81
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.693752 2
2 25.440644 1
3 25.332303 2
$$
SET #8 of 17 TRIAL #9 of 10
---------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6573
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6922 (4.79)
Highest Score (Z-score): 36.2993 (4.51)
Lowest Score (Z-score): -2.74893 (-3.64)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.835 0.943 0.561 36.5493 4.56
2 0.835 0.943 0.561 36.5057 4.55
3 0.346 0.350 0.646 35.1582 4.27
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.549306
2 36.505695
3 35.158187
4 35.121954
5 34.615178
6 33.961932
7 33.728199
8 33.724221
9 33.516749
10 33.490248
11 33.095610
12 32.499271
13 32.242214
14 32.241217
15 32.013646
16 31.756138
17 31.457706
18 31.344888
19 31.232197
20 31.206854
21 31.194252
22 31.074792
23 30.919409
24 30.889006
25 30.837251
26 30.512979
27 30.481915
28 30.461260
29 30.448506
30 30.392399
31 30.103588
32 30.080510
33 30.076172
34 30.075860
35 29.959309
36 29.956668
37 29.935134
38 29.928819
39 29.866584
40 29.859391
41 29.749432
42 29.667721
43 29.534464
44 29.515438
45 29.510809
46 29.494697
47 29.492644
48 29.486889
49 29.454717
50 29.451007
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 17 TRIAL #9 of 10
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 17 TRIAL #9 of 10
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.835 0.943 0.561 +27.21 4.56 0 2 36.55/ 36.55
2 4 0.346 0.350 0.645 +25.98 4.26 9 2 35.12/ 35.16
3 5 0.402 0.946 0.045 +25.21 4.16 16 2 34.62/ 34.62
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.208672 2
2 25.977663 2
3 25.209957 2
$$
SET #8 of 17 TRIAL #10 of 10
----------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2876
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4984 (4.85)
Highest Score (Z-score): 40.4822 (5.36)
Lowest Score (Z-score): -6.21477 (-4.27)
Finding symmetry equivalents...
Done
1002 unique interpolated peaks in FTF
Storing points...
Done
1002 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.161 0.010 0.465 40.6814 5.40
2 0.160 0.010 0.465 40.6723 5.40
3 0.245 0.960 0.572 36.9780 4.64
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.681357
2 40.672253
3 36.977985
4 34.595702
5 34.584597
6 34.556308
7 34.158609
8 34.152757
9 33.991089
10 33.764170
11 33.576633
12 33.508424
13 33.098604
14 32.838874
15 32.565703
16 32.455770
17 32.410656
18 32.370815
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 17 TRIAL #10 of 10
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 17 TRIAL #10 of 10
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.160 0.010 0.465 +28.72 5.40 0 2 40.67/ 40.68
2 3 0.245 0.960 0.572 +26.97 4.64 4 1 36.98/ 36.98
3 7 0.965 0.964 0.556 +25.83 4.06 5 2 34.16/ 34.16
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.719363 2
2 26.967704 1
3 25.834386 2
$$
-----------------------------
TRANSLATION FUNCTION #9 OF 17
-----------------------------
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Set #9: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
This TF set has 13 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 269.9 71.6 319.6 autoMR
3 274.2 74.3 315.1 autoMR
4 267.4 74.6 315.5 autoMR
5 272.3 79.7 138.5 autoMR
6 94.8 110.2 145.0 autoMR
7 90.9 107.3 140.7 autoMR
8 273.3 88.9 142.0 autoMR
9 275.2 74.5 129.5 autoMR
10 268.2 66.7 321.1 autoMR
11 87.3 80.5 137.5 autoMR
12 94.0 70.0 127.5 autoMR
13 92.7 113.1 132.4 autoMR
SET #9 of 17 TRIAL #1 of 13
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4499
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8019 (4.78)
Highest Score (Z-score): 35.7434 (3.96)
Lowest Score (Z-score): -3.04227 (-4.15)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.634 0.500 0.049 35.8395 3.98
2 0.677 0.949 0.820 35.6374 3.94
3 0.127 0.467 0.040 35.1420 3.84
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.839499
2 35.637436
3 35.142049
4 35.136921
5 35.130610
6 35.117032
7 34.795668
8 34.501160
9 34.092992
10 33.689100
11 32.872775
12 32.872642
13 32.798662
14 32.774355
15 32.643650
16 32.419138
17 32.393853
18 32.338403
19 31.973147
20 31.876161
21 31.693892
22 31.672554
23 31.634569
24 31.550113
25 31.492670
26 31.491826
27 31.458190
28 31.451101
29 31.421071
30 31.416413
31 31.258770
32 31.256644
33 31.253004
34 31.158029
35 31.146489
36 31.122264
37 31.099285
38 31.067213
39 31.054013
40 31.015922
41 31.005314
42 30.990740
43 30.989370
44 30.982894
45 30.823701
46 30.802745
47 30.790313
48 30.765720
49 30.758386
50 30.749795
51 30.735717
52 30.654227
53 30.627229
54 30.597275
55 30.594880
56 30.581804
57 30.561420
58 30.541153
59 30.506478
60 30.462210
61 30.461135
62 30.412702
63 30.228853
64 30.213422
65 30.210073
66 30.202491
67 30.187388
68 30.155417
69 30.136458
70 29.962856
71 29.954532
72 29.953149
73 29.945522
74 29.923592
75 29.917207
76 29.906989
77 29.893925
78 29.893235
79 29.878821
80 29.862644
81 29.790940
82 29.744202
83 29.735687
84 29.703006
85 29.697060
86 29.663803
87 29.657187
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #1 of 13
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #1 of 13
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.677 0.949 0.820 +26.67 3.94 0 1 35.64/ 35.64
2 10 0.361 0.751 0.008 +24.91 3.53 9 1 33.69/ 33.69
3 8 0.443 0.069 0.971 +24.88 3.70 8 1 34.50/ 34.50
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.673010 1
2 24.905741 1
3 24.877370 1
$$
SET #9 of 17 TRIAL #2 of 13
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.822
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4428 (4.71)
Highest Score (Z-score): 35.8571 (4.12)
Lowest Score (Z-score): -5.31272 (-4.61)
Finding symmetry equivalents...
Done
917 unique interpolated peaks in FTF
Storing points...
Done
917 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.041 0.083 0.737 36.0038 4.15
2 0.040 0.083 0.737 35.9805 4.14
3 0.451 0.683 0.003 35.8247 4.11
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.003821
2 35.980478
3 35.824687
4 34.559355
5 34.348866
6 34.341273
7 33.829844
8 33.602997
9 32.776387
10 32.747524
11 32.512636
12 32.453542
13 32.433020
14 32.386927
15 32.350552
16 32.315763
17 32.296963
18 32.294166
19 31.967217
20 31.541964
21 31.506215
22 31.227589
23 31.155943
24 31.150507
25 31.099799
26 31.088208
27 31.016048
28 31.002510
29 30.996124
30 30.957856
31 30.936662
32 30.910868
33 30.844881
34 30.748631
35 30.712569
36 30.690746
37 30.686219
38 30.674528
39 30.656365
40 30.592149
41 30.509883
42 30.507548
43 30.469437
44 30.468926
45 30.462862
46 30.448359
47 30.442799
48 30.413184
49 30.381106
50 30.358169
51 30.340589
52 30.326285
53 30.309888
54 30.308707
55 30.290396
56 30.267831
57 30.233704
58 30.222126
59 30.192512
60 30.189469
61 30.179986
62 30.155065
63 30.121813
64 30.108273
65 30.104227
66 30.015329
67 29.996893
68 29.955571
69 29.930254
70 29.923801
71 29.837620
72 29.804535
73 29.802905
74 29.785826
75 29.760384
76 29.744878
77 29.705813
78 29.693367
79 29.683780
80 29.668843
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #2 of 13
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #2 of 13
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.451 0.683 0.003 +27.01 4.11 0 1 35.82/ 35.82
2 1 0.041 0.083 0.737 +26.45 4.15 11 2 36.00/ 36.00
3 7 0.413 0.867 0.066 +25.47 3.69 4 2 33.83/ 33.83
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.013577 1
2 26.452813 2
3 25.469128 2
$$
SET #9 of 17 TRIAL #3 of 13
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.736
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7791 (4.70)
Highest Score (Z-score): 34.991 (3.87)
Lowest Score (Z-score): -5.21575 (-4.68)
Finding symmetry equivalents...
Done
954 unique interpolated peaks in FTF
Storing points...
Done
954 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 101 sites over 67.5% of top
101 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.454 0.685 0.002 35.0375 3.88
2 0.543 0.895 0.942 34.9318 3.86
3 0.543 0.895 0.943 34.8967 3.85
#SITES = 101: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.037526
2 34.931830
3 34.896719
4 34.773225
5 33.731057
6 33.722575
7 33.090185
8 32.716337
9 32.714736
10 32.687309
11 32.683142
12 32.676377
13 32.663185
14 32.637878
15 32.611439
16 32.515732
17 32.511290
18 32.499146
19 32.408568
20 32.391810
21 32.381517
22 32.356256
23 32.349574
24 32.345553
25 32.339212
26 32.326352
27 32.277317
28 32.272170
29 32.193295
30 32.152570
31 32.145484
32 31.900791
33 31.576700
34 31.553013
35 31.497996
36 31.495640
37 31.431331
38 31.418678
39 31.284342
40 31.273673
41 31.193355
42 31.183134
43 31.113322
44 31.104409
45 31.090942
46 31.033643
47 31.001942
48 30.993619
49 30.881227
50 30.852672
51 30.813859
52 30.798105
53 30.745657
54 30.722608
55 30.677000
56 30.623224
57 30.604428
58 30.479520
59 30.449852
60 30.440977
61 30.437895
62 30.374143
63 30.291764
64 30.260537
65 30.215838
66 30.078478
67 30.070267
68 30.045569
69 30.024763
70 30.002511
71 29.931670
72 29.904301
73 29.901039
74 29.803513
75 29.757634
76 29.685764
77 29.678520
78 29.656518
79 29.611326
80 29.597351
81 29.577238
82 29.535546
83 29.530239
84 29.483131
85 29.457532
86 29.455682
87 29.448372
88 29.434585
89 29.406848
90 29.398808
91 29.395046
92 29.384639
93 29.315155
94 29.278905
95 29.245446
96 29.224820
97 29.181663
98 29.181570
99 29.168617
100 29.115829
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #3 of 13
0% 100%
|==| DONE
Top 101 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #3 of 13
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.454 0.685 0.002 +25.47 3.88 0 1 35.04/ 35.04
2 3 0.543 0.895 0.943 +24.59 3.85 5 2 34.90/ 34.93
3 4 0.041 0.078 0.746 +24.57 3.83 11 1 34.77/ 34.77
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.469648 1
2 24.594385 2
3 24.565190 1
$$
SET #9 of 17 TRIAL #4 of 13
---------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0016
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.254 (4.70)
Highest Score (Z-score): 37.1521 (4.45)
Lowest Score (Z-score): -6.99139 (-4.95)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.050 0.093 0.745 37.1892 4.46
2 0.456 0.682 0.006 35.5501 4.11
3 0.422 0.876 0.070 34.7625 3.94
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.189222
2 35.550076
3 34.762525
4 34.759518
5 34.449339
6 34.225877
7 34.210783
8 34.128843
9 33.094944
10 33.077245
11 33.062830
12 32.759876
13 32.731314
14 32.670443
15 32.494556
16 32.382486
17 32.069881
18 32.058145
19 32.015220
20 31.945266
21 31.929272
22 31.797472
23 31.687272
24 31.619415
25 31.564364
26 31.496753
27 31.473014
28 31.418499
29 31.411724
30 31.408313
31 31.332456
32 31.221190
33 31.085801
34 31.009340
35 30.951325
36 30.927141
37 30.926495
38 30.826762
39 30.778861
40 30.755578
41 30.634612
42 30.621902
43 30.609238
44 30.591552
45 30.587800
46 30.569926
47 30.543764
48 30.535680
49 30.517530
50 30.459792
51 30.402965
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #4 of 13
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #4 of 13
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.050 0.093 0.745 +27.51 4.46 0 1 37.19/ 37.19
2 2 0.456 0.682 0.006 +26.68 4.11 11 1 35.55/ 35.55
3 4 0.422 0.876 0.071 +26.35 3.94 14 4 34.76/ 34.76
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.507442 1
2 26.679800 1
3 26.354019 4
$$
SET #9 of 17 TRIAL #5 of 13
---------------------------
Search Euler = 272.3 79.7 138.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5459
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0923 (4.83)
Highest Score (Z-score): 36.5255 (4.44)
Lowest Score (Z-score): -7.92772 (-4.77)
Finding symmetry equivalents...
Done
986 unique interpolated peaks in FTF
Storing points...
Done
986 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.902 0.907 0.939 36.5942 4.45
2 0.903 0.908 0.939 36.5832 4.45
3 0.343 0.640 0.054 35.3622 4.20
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.594153
2 36.583186
3 35.362226
4 35.316532
5 35.295562
6 35.290046
7 33.783343
8 33.037216
9 33.025319
10 32.976318
11 32.777048
12 32.135334
13 32.121337
14 32.068199
15 32.047891
16 31.953747
17 31.904184
18 31.870240
19 31.678172
20 31.663194
21 31.638930
22 31.537296
23 31.508965
24 31.258681
25 31.108888
26 31.093478
27 31.088193
28 31.081512
29 31.053814
30 30.800850
31 30.627337
32 30.612208
33 30.594112
34 30.327676
35 30.284108
36 30.283955
37 30.229598
38 30.122569
39 30.090177
40 30.085431
41 30.071664
42 30.029027
43 30.016162
44 29.997598
45 29.984691
46 29.936757
47 29.849964
48 29.846130
49 29.823426
50 29.799242
51 29.788465
52 29.781708
53 29.694044
54 29.683646
55 29.661368
56 29.651629
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #5 of 13
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #5 of 13
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.902 0.907 0.939 +26.63 4.45 0 2 36.59/ 36.59
2 3 0.343 0.640 0.054 +26.19 4.20 11 2 35.36/ 35.36
3 9 0.121 0.461 0.977 +24.41 3.71 10 2 33.03/ 33.04
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.631582 2
2 26.193583 2
3 24.410743 2
$$
SET #9 of 17 TRIAL #6 of 13
---------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3525
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0122 (4.65)
Highest Score (Z-score): 35.8118 (4.26)
Lowest Score (Z-score): -2.88409 (-4.06)
Finding symmetry equivalents...
Done
1000 unique interpolated peaks in FTF
Storing points...
Done
1000 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.663 0.978 0.982 35.8667 4.27
2 0.662 0.977 0.981 35.8444 4.27
3 0.624 0.505 0.062 34.1030 3.89
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.866650
2 35.844398
3 34.103042
4 34.041382
5 33.884065
6 33.361220
7 32.262474
8 32.229059
9 32.196076
10 32.196029
11 31.922050
12 31.897521
13 31.875791
14 31.829744
15 31.742512
16 31.733656
17 31.599216
18 31.594000
19 31.547952
20 31.281412
21 31.242228
22 31.241962
23 30.991874
24 30.906695
25 30.853597
26 30.836953
27 30.832983
28 30.735924
29 30.613604
30 30.577682
31 30.559894
32 30.554507
33 30.456091
34 30.441461
35 30.372905
36 30.350074
37 30.343787
38 30.304952
39 30.250283
40 30.235421
41 30.217863
42 30.202928
43 30.192277
44 30.169850
45 30.168300
46 30.048568
47 30.046048
48 30.042976
49 29.958666
50 29.914451
51 29.912846
52 29.909571
53 29.878863
54 29.857392
55 29.811097
56 29.804340
57 29.733525
58 29.632093
59 29.596601
60 29.586219
61 29.488831
62 29.440098
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #6 of 13
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #6 of 13
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.663 0.978 0.982 +27.36 4.27 0 2 35.87/ 35.87
2 5 0.401 0.467 0.792 +25.01 3.84 9 1 33.88/ 33.88
3 3 0.624 0.505 0.062 +24.51 3.89 10 2 34.10/ 34.10
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.359030 2
2 25.011798 1
3 24.509662 2
$$
SET #9 of 17 TRIAL #7 of 13
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.399
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1251 (4.66)
Highest Score (Z-score): 34.173 (3.87)
Lowest Score (Z-score): -4.34947 (-4.39)
Finding symmetry equivalents...
Done
1029 unique interpolated peaks in FTF
Storing points...
Done
1029 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.656 0.973 0.962 34.2351 3.89
2 0.627 0.509 0.053 33.9585 3.83
3 0.626 0.509 0.053 33.9006 3.81
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.235129
2 33.958534
3 33.900585
4 33.724251
5 33.280399
6 33.013159
7 32.970019
8 32.011361
9 32.001115
10 31.491132
11 31.480642
12 31.388820
13 31.361663
14 31.292499
15 31.182862
16 31.123913
17 31.098500
18 31.092549
19 31.008196
20 30.999068
21 30.990334
22 30.941540
23 30.729218
24 30.707919
25 30.694287
26 30.538342
27 30.517896
28 30.503524
29 30.485791
30 30.456330
31 30.455709
32 30.455309
33 30.406741
34 30.313356
35 30.305092
36 30.261024
37 30.246247
38 29.986287
39 29.974119
40 29.956409
41 29.927039
42 29.902268
43 29.902005
44 29.895051
45 29.888670
46 29.773004
47 29.757098
48 29.756973
49 29.745964
50 29.709513
51 29.703581
52 29.677860
53 29.670217
54 29.663265
55 29.657556
56 29.650374
57 29.627329
58 29.589729
59 29.528868
60 29.460809
61 29.447831
62 29.421148
63 29.414816
64 29.387732
65 29.383697
66 29.383039
67 29.362141
68 29.356015
69 29.315239
70 29.300482
71 29.299100
72 29.298927
73 29.296109
74 29.291862
75 29.274530
76 29.269850
77 29.238978
78 29.204314
79 29.188450
80 29.137299
81 29.128707
82 29.089456
83 29.004118
84 28.988486
85 28.974625
86 28.972203
87 28.957342
88 28.931689
89 28.917848
90 28.900445
91 28.895691
92 28.749412
93 28.682746
94 28.627320
95 28.622584
96 28.613877
97 28.597822
98 28.597389
99 28.575394
100 28.563431
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #7 of 13
0% 100%
|==| DONE
Top 109 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #7 of 13
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.669 0.983 0.974 +24.73 3.78 0 2 33.72/ 34.24
2 6 0.407 0.471 0.790 +23.62 3.62 9 2 33.01/ 33.01
3 2 0.627 0.509 0.053 +23.62 3.83 10 2 33.96/ 33.96
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.725711 2
2 23.620951 2
3 23.617594 2
$$
SET #9 of 17 TRIAL #8 of 13
---------------------------
Search Euler = 273.3 88.9 142.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1859
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2625 (4.99)
Highest Score (Z-score): 38.9447 (4.95)
Lowest Score (Z-score): -6.88565 (-4.24)
Finding symmetry equivalents...
Done
925 unique interpolated peaks in FTF
Storing points...
Done
925 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.920 0.925 0.945 39.0885 4.98
2 0.921 0.925 0.945 39.0801 4.98
3 0.120 0.464 0.975 37.0270 4.57
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.088477
2 39.080109
3 37.027014
4 36.998489
5 32.816814
6 32.757804
7 32.584260
8 32.171624
9 32.148252
10 32.117198
11 32.116625
12 31.485821
13 31.455609
14 31.224288
15 31.217502
16 31.160152
17 31.093264
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #8 of 13
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #8 of 13
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.120 0.464 0.975 +28.01 4.57 0 2 37.03/ 37.03
2 1 0.920 0.925 0.945 +28.00 4.98 10 2 39.09/ 39.09
3 5 0.320 0.625 0.058 +23.02 3.72 4 3 32.82/ 32.82
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.011050 2
2 27.996484 2
3 23.018180 3
$$
SET #9 of 17 TRIAL #9 of 13
---------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4441
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.717 (4.63)
Highest Score (Z-score): 35.3202 (4.24)
Lowest Score (Z-score): -5.84386 (-4.66)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.342 0.638 0.041 35.4785 4.27
2 0.342 0.638 0.041 35.4662 4.27
3 0.326 0.626 0.036 34.9487 4.15
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.478512
2 35.466193
3 34.948698
4 34.230580
5 34.213197
6 33.969748
7 33.494057
8 33.478336
9 33.456195
10 33.161691
11 33.093207
12 33.048219
13 33.010664
14 32.981817
15 32.628164
16 32.622138
17 32.609613
18 32.582569
19 32.235553
20 31.866474
21 31.721792
22 31.114987
23 31.114741
24 30.768643
25 30.677201
26 30.671772
27 30.630609
28 30.614764
29 30.566815
30 30.501428
31 30.490051
32 30.471413
33 30.432161
34 30.295436
35 30.219986
36 30.156582
37 29.974773
38 29.962632
39 29.888921
40 29.812974
41 29.785079
42 29.720409
43 29.719871
44 29.692110
45 29.643356
46 29.634772
47 29.561348
48 29.470303
49 29.377642
50 29.297789
51 29.283262
52 29.276985
53 29.256060
54 29.181645
55 29.127842
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #9 of 13
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #9 of 13
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.342 0.638 0.041 +26.39 4.27 0 3 35.47/ 35.48
2 4 0.042 0.391 0.217 +25.48 4.00 9 2 34.23/ 34.23
3 7 0.523 0.470 0.486 +24.13 3.84 14 2 33.49/ 33.97
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.393917 3
2 25.479533 2
3 24.129158 2
$$
SET #9 of 17 TRIAL #10 of 13
----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4317
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7467 (4.77)
Highest Score (Z-score): 34.8866 (4.22)
Lowest Score (Z-score): -7.1592 (-4.59)
Finding symmetry equivalents...
Done
911 unique interpolated peaks in FTF
Storing points...
Done
911 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.042 0.083 0.733 34.9737 4.24
2 0.456 0.684 1.000 34.0505 4.05
3 0.399 0.853 0.068 32.6663 3.76
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.973708
2 34.050530
3 32.666283
4 32.325965
5 32.099793
6 32.090466
7 31.925077
8 31.888079
9 31.738786
10 31.685094
11 31.665757
12 31.571840
13 31.386806
14 31.369119
15 31.203408
16 31.163188
17 30.591531
18 30.510790
19 30.357444
20 29.982047
21 29.791685
22 29.776871
23 29.753413
24 29.711592
25 29.592585
26 29.495902
27 29.494840
28 29.478726
29 29.476075
30 29.469452
31 29.468220
32 29.460440
33 29.439438
34 29.438129
35 29.430597
36 29.396388
37 29.382563
38 29.376723
39 29.317476
40 29.290238
41 29.137015
42 28.947204
43 28.943308
44 28.868265
45 28.783066
46 28.771308
47 28.759537
48 28.741468
49 28.741137
50 28.736249
51 28.576078
52 28.569313
53 28.555633
54 28.498604
55 28.473462
56 28.470998
57 28.453963
58 28.433440
59 28.423754
60 28.412980
61 28.406205
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #10 of 13
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #10 of 13
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.042 0.083 0.733 +25.85 4.24 0 1 34.97/ 34.97
2 2 0.456 0.684 1.000 +25.65 4.05 11 1 34.05/ 34.05
3 3 0.399 0.853 0.068 +24.21 3.76 14 1 32.67/ 32.67
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.846686 1
2 25.648187 1
3 24.207419 1
$$
SET #9 of 17 TRIAL #11 of 13
----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5892
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3706 (4.54)
Highest Score (Z-score): 33.8681 (4.08)
Lowest Score (Z-score): -1.87527 (-3.80)
Finding symmetry equivalents...
Done
951 unique interpolated peaks in FTF
Storing points...
Done
951 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.296 0.672 0.876 34.0232 4.11
2 0.297 0.673 0.875 34.0002 4.10
3 0.432 0.072 0.973 33.6011 4.02
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.023195
2 34.000223
3 33.601084
4 33.403812
5 33.164688
6 32.910365
7 32.552992
8 32.112022
9 32.045966
10 31.901237
11 31.893890
12 31.893142
13 31.823181
14 31.800938
15 31.752944
16 31.730947
17 31.539199
18 31.292618
19 31.270547
20 31.167721
21 30.836004
22 30.474525
23 30.403564
24 30.260339
25 30.195743
26 30.166981
27 30.040080
28 29.967508
29 29.967451
30 29.934451
31 29.922524
32 29.914390
33 29.907068
34 29.881928
35 29.819906
36 29.752571
37 29.711467
38 29.687483
39 29.677016
40 29.544237
41 29.542223
42 29.520312
43 29.514998
44 29.506033
45 29.474069
46 29.471869
47 29.462259
48 29.448708
49 29.428577
50 29.390349
51 29.378561
52 29.239539
53 29.202650
54 29.198235
55 29.186948
56 29.167925
57 29.146257
58 29.144895
59 29.024294
60 28.987517
61 28.984471
62 28.903211
63 28.844707
64 28.721214
65 28.666891
66 28.580267
67 28.557151
68 28.555998
69 28.359530
70 28.315563
71 28.272479
72 28.262643
73 28.261998
74 28.232921
75 28.199274
76 28.184286
77 28.182496
78 28.169904
79 28.168780
80 28.151416
81 28.150882
82 28.063097
83 28.060219
84 28.058527
85 28.049194
86 27.998800
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #11 of 13
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #11 of 13
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.296 0.672 0.876 +25.13 4.11 0 2 34.02/ 34.02
2 3 0.432 0.072 0.973 +24.90 4.02 7 5 33.60/ 33.60
3 5 0.675 0.700 0.753 +24.03 3.92 9 1 33.16/ 33.16
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.133537 2
2 24.902432 5
3 24.026511 1
$$
SET #9 of 17 TRIAL #12 of 13
----------------------------
Search Euler = 94.0 70.0 127.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7471
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0838 (4.65)
Highest Score (Z-score): 40.5284 (5.48)
Lowest Score (Z-score): -2.29321 (-3.74)
Finding symmetry equivalents...
Done
970 unique interpolated peaks in FTF
Storing points...
Done
970 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.472 0.110 0.992 40.7195 5.52
2 0.501 0.449 0.180 36.0693 4.52
3 0.163 0.835 0.964 35.2028 4.33
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.719475
2 36.069265
3 35.202778
4 35.150809
5 32.582374
6 32.557941
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #12 of 13
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #12 of 13
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.472 0.110 0.992 +31.36 5.52 0 1 40.72/ 40.72
2 2 0.501 0.449 0.180 +27.62 4.52 8 1 36.07/ 36.07
3 4 0.163 0.835 0.964 +27.08 4.32 6 2 35.15/ 35.20
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.359792 1
2 27.624267 1
3 27.075470 2
$$
SET #9 of 17 TRIAL #13 of 13
----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8435
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5444 (4.81)
Highest Score (Z-score): 35.6264 (4.38)
Lowest Score (Z-score): -4.40858 (-3.94)
Finding symmetry equivalents...
Done
885 unique interpolated peaks in FTF
Storing points...
Done
885 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.681 0.944 0.819 35.8006 4.42
2 0.682 0.945 0.819 35.7708 4.41
3 0.374 0.963 0.035 35.3436 4.32
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.800649
2 35.770837
3 35.343611
4 35.330396
5 33.509322
6 33.506036
7 33.178648
8 33.142049
9 32.887921
10 32.564887
11 32.467042
12 32.368808
13 32.335501
14 31.545370
15 31.535381
16 31.516783
17 30.841290
18 30.794656
19 30.759701
20 30.673046
21 30.578363
22 30.576435
23 30.570106
24 30.561254
25 30.559670
26 30.550793
27 30.478513
28 30.340922
29 30.247850
30 30.224886
31 30.010112
32 29.870584
33 29.824489
34 29.703457
35 29.586737
36 29.582737
37 29.519544
38 29.389349
39 29.097300
40 29.077473
41 29.008953
42 28.956524
43 28.950401
44 28.893057
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 17 TRIAL #13 of 13
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 17 TRIAL #13 of 13
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.682 0.945 0.819 +26.67 4.41 0 2 35.77/ 35.80
2 4 0.374 0.963 0.035 +25.39 4.32 9 2 35.33/ 35.34
3 8 0.362 0.750 0.006 +24.35 3.87 9 3 33.14/ 33.18
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.674990 2
2 25.391558 2
3 24.351041 3
$$
------------------------------
TRANSLATION FUNCTION #10 OF 17
------------------------------
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Set #10: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
This TF set has 12 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 90.9 107.3 140.7 autoMR
3 94.8 110.2 145.0 autoMR
4 274.2 74.3 315.1 autoMR
5 269.9 71.6 319.6 autoMR
6 275.8 81.8 135.6 autoMR
7 273.3 75.9 135.7 autoMR
8 267.4 74.6 315.5 autoMR
9 275.2 74.5 129.5 autoMR
10 92.7 113.1 132.4 autoMR
11 95.0 115.3 146.2 autoMR
12 89.9 104.7 127.6 autoMR
SET #10 of 17 TRIAL #1 of 12
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7575
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.2964 (4.58)
Highest Score (Z-score): 41.5842 (5.09)
Lowest Score (Z-score): 1.4121 (-3.69)
Finding symmetry equivalents...
Done
1027 unique interpolated peaks in FTF
Storing points...
Done
1027 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.546 0.873 0.693 41.7451 5.12
2 0.830 0.457 0.429 38.3657 4.38
3 0.829 0.457 0.430 38.3648 4.38
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.745135
2 38.365716
3 38.364813
4 37.458759
5 36.367110
6 35.911771
7 35.911267
8 35.888596
9 35.861084
10 35.371740
11 35.338032
12 35.329376
13 35.328640
14 35.149867
15 35.141741
16 35.056265
17 34.771375
18 34.631992
19 34.610381
20 34.574924
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #1 of 12
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #1 of 12
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.546 0.873 0.693 +33.07 5.12 0 1 41.75/ 41.75
2 4 0.299 0.654 0.702 +29.47 4.19 5 1 37.46/ 37.46
3 3 0.829 0.457 0.430 +29.32 4.38 13 2 38.36/ 38.37
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 33.070983 1
2 29.468902 1
3 29.319338 2
$$
SET #10 of 17 TRIAL #2 of 12
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6628
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.6516 (4.48)
Highest Score (Z-score): 36.9697 (4.31)
Lowest Score (Z-score): -0.381137 (-4.02)
Finding symmetry equivalents...
Done
1071 unique interpolated peaks in FTF
Storing points...
Done
1071 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.542 0.883 0.693 37.1394 4.35
2 0.297 0.655 0.704 36.6913 4.25
3 0.297 0.656 0.704 36.6857 4.24
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.139428
2 36.691301
3 36.685712
4 36.086111
5 36.080801
6 35.867487
7 35.864842
8 35.832866
9 35.828651
10 35.664401
11 35.111053
12 34.980623
13 34.062813
14 33.941358
15 33.902180
16 33.631334
17 33.619732
18 33.069880
19 33.053390
20 33.052782
21 33.050781
22 33.015072
23 32.932464
24 32.911875
25 32.791478
26 32.782459
27 32.565208
28 32.529457
29 32.153865
30 32.139847
31 32.139404
32 32.137693
33 31.769454
34 31.765152
35 31.623636
36 31.615802
37 31.609157
38 31.587593
39 31.558202
40 31.532490
41 31.507289
42 31.478672
43 31.436627
44 31.432261
45 31.403557
46 31.388356
47 31.363133
48 31.360626
49 31.342920
50 31.289194
51 31.283259
52 31.239591
53 31.232889
54 31.228136
55 31.224723
56 31.174982
57 31.169856
58 31.095434
59 31.084572
60 31.056703
61 31.047711
62 30.998224
63 30.982163
64 30.977831
65 30.976473
66 30.967451
67 30.959428
68 30.839672
69 30.835172
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #2 of 12
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #2 of 12
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.542 0.883 0.693 +28.64 4.35 0 1 37.14/ 37.14
2 2 0.297 0.655 0.704 +28.49 4.25 5 2 36.69/ 36.69
3 7 0.335 0.531 0.983 +27.74 4.06 12 3 35.86/ 35.86
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.638209 1
2 28.487096 2
3 27.735050 3
$$
SET #10 of 17 TRIAL #3 of 12
----------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.699
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.3746 (4.47)
Highest Score (Z-score): 36.0398 (4.18)
Lowest Score (Z-score): -0.362052 (-3.97)
Finding symmetry equivalents...
Done
1027 unique interpolated peaks in FTF
Storing points...
Done
1027 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.525 0.875 0.684 36.1497 4.20
2 0.293 0.654 0.706 35.7133 4.11
3 0.294 0.654 0.706 35.7110 4.10
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.149740
2 35.713306
3 35.710976
4 35.536978
5 35.441837
6 35.435398
7 35.394747
8 35.355596
9 34.999576
10 34.349260
11 33.989928
12 33.859987
13 33.608962
14 33.525400
15 33.034669
16 33.033682
17 32.995923
18 32.907756
19 32.896740
20 32.345865
21 32.336915
22 32.333985
23 32.310309
24 32.178983
25 32.116151
26 32.115022
27 31.949841
28 31.767988
29 31.674047
30 31.582703
31 31.580152
32 31.474110
33 31.455643
34 31.440484
35 31.409874
36 31.331255
37 31.307050
38 31.298781
39 31.247839
40 31.210033
41 31.054913
42 30.958101
43 30.944273
44 30.928508
45 30.923059
46 30.862566
47 30.844754
48 30.748435
49 30.741570
50 30.734105
51 30.723358
52 30.676442
53 30.621130
54 30.614934
55 30.605114
56 30.598558
57 30.589199
58 30.587155
59 30.558566
60 30.512809
61 30.429583
62 30.418201
63 30.417022
64 30.410056
65 30.409473
66 30.402539
67 30.393226
68 30.378783
69 30.350484
70 30.303625
71 30.269119
72 30.228359
73 30.123246
74 30.106506
75 30.083865
76 30.067762
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #3 of 12
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #3 of 12
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.294 0.654 0.706 +27.63 4.10 0 2 35.71/ 35.71
2 1 0.525 0.875 0.684 +27.62 4.20 5 1 36.15/ 36.15
3 6 0.809 0.491 0.447 +27.19 4.04 10 2 35.44/ 35.44
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.632099 2
2 27.624656 1
3 27.189462 2
$$
SET #10 of 17 TRIAL #4 of 12
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7452
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4653 (4.75)
Highest Score (Z-score): 36.372 (4.19)
Lowest Score (Z-score): -4.13286 (-4.34)
Finding symmetry equivalents...
Done
1091 unique interpolated peaks in FTF
Storing points...
Done
1091 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.069 0.831 0.002 36.4509 4.21
2 0.904 0.277 0.669 35.6974 4.05
3 0.904 0.277 0.669 35.6964 4.05
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.450923
2 35.697417
3 35.696352
4 35.051292
5 35.029120
6 34.604003
7 33.778068
8 33.745340
9 33.728450
10 33.392168
11 33.358276
12 33.219668
13 33.199544
14 33.169375
15 33.039252
16 33.027447
17 33.015625
18 33.009728
19 32.604789
20 32.496058
21 32.274177
22 32.266854
23 32.259722
24 32.241051
25 32.149938
26 31.972461
27 31.907550
28 31.799662
29 31.795159
30 31.757671
31 31.744471
32 31.730761
33 31.712966
34 31.712092
35 31.648375
36 31.623285
37 31.374919
38 31.183969
39 31.176650
40 31.118916
41 31.111074
42 31.091495
43 31.086752
44 31.064653
45 30.942028
46 30.936453
47 30.879665
48 30.771536
49 30.765962
50 30.762150
51 30.738544
52 30.728944
53 30.591763
54 30.583346
55 30.576813
56 30.510934
57 30.493625
58 30.457822
59 30.359827
60 30.320104
61 30.317708
62 30.288699
63 30.284767
64 30.279076
65 30.267174
66 30.160654
67 30.158790
68 30.120632
69 30.055084
70 30.031398
71 30.026973
72 30.009745
73 29.962199
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #4 of 12
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #4 of 12
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.904 0.277 0.669 +26.97 4.05 0 2 35.70/ 35.70
2 4 0.477 0.924 0.882 +26.17 3.91 11 2 35.05/ 35.05
3 1 0.069 0.831 0.002 +26.12 4.21 12 1 36.45/ 36.45
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.973800 2
2 26.166081 2
3 26.117033 1
$$
SET #10 of 17 TRIAL #5 of 12
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.832
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1257 (4.72)
Highest Score (Z-score): 37.9711 (4.62)
Lowest Score (Z-score): -4.49813 (-4.37)
Finding symmetry equivalents...
Done
1152 unique interpolated peaks in FTF
Storing points...
Done
1152 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.059 0.836 0.002 38.1536 4.66
2 0.078 0.851 0.009 37.3441 4.49
3 0.162 0.919 0.030 36.5176 4.32
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.153587
2 37.344110
3 36.517557
4 36.478603
5 36.399081
6 35.957923
7 35.793543
8 34.570962
9 34.565747
10 34.206763
11 34.053536
12 33.789554
13 33.729182
14 33.126989
15 32.301858
16 32.227675
17 32.194999
18 32.160635
19 31.858460
20 31.838209
21 31.805437
22 31.597741
23 31.435064
24 31.424761
25 31.405643
26 31.401861
27 31.386593
28 31.373045
29 31.369622
30 31.360996
31 31.354799
32 31.321543
33 31.281691
34 31.270710
35 31.245855
36 31.104655
37 31.103347
38 31.086338
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #5 of 12
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #5 of 12
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.059 0.836 0.002 +27.68 4.66 0 3 38.15/ 38.15
2 4 0.161 0.918 0.029 +27.10 4.31 2 2 36.48/ 36.52
3 7 0.129 0.885 0.021 +26.48 4.16 1 2 35.79/ 35.96
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.684181 3
2 27.103047 2
3 26.484129 2
$$
SET #10 of 17 TRIAL #6 of 12
----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7216
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1772 (4.54)
Highest Score (Z-score): 36.1544 (4.40)
Lowest Score (Z-score): -4.27096 (-4.50)
Finding symmetry equivalents...
Done
1017 unique interpolated peaks in FTF
Storing points...
Done
1017 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.263 0.402 0.030 36.2562 4.42
2 0.018 0.404 0.930 35.1403 4.17
3 0.046 0.358 0.004 34.8618 4.11
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.256241
2 35.140315
3 34.861848
4 34.831904
5 34.819203
6 34.816614
7 33.378273
8 33.359008
9 33.252778
10 33.237300
11 32.927572
12 32.719326
13 32.699290
14 32.693700
15 32.504652
16 32.471501
17 32.425290
18 32.399295
19 32.317363
20 32.240029
21 32.085787
22 32.085504
23 31.791322
24 31.507032
25 31.336610
26 31.112138
27 31.088450
28 31.014655
29 30.804825
30 30.737151
31 30.728336
32 30.677814
33 30.669981
34 30.664005
35 30.656366
36 30.562780
37 30.491383
38 30.295834
39 30.271097
40 30.271036
41 30.251021
42 30.215412
43 30.183878
44 30.148081
45 30.030084
46 30.029202
47 30.022345
48 30.017363
49 29.968022
50 29.924147
51 29.905378
52 29.887412
53 29.869415
54 29.865772
55 29.779596
56 29.774781
57 29.774296
58 29.762835
59 29.760744
60 29.753049
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #6 of 12
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #6 of 12
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.263 0.402 0.030 +27.65 4.42 0 1 36.26/ 36.26
2 2 0.018 0.404 0.930 +26.46 4.17 6 1 35.14/ 35.14
3 3 0.046 0.358 0.004 +25.56 4.11 4 3 34.86/ 34.86
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.650397 1
2 26.456782 1
3 25.559688 3
$$
SET #10 of 17 TRIAL #7 of 12
----------------------------
Search Euler = 273.3 75.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7392
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1385 (4.50)
Highest Score (Z-score): 36.1814 (4.46)
Lowest Score (Z-score): -5.11066 (-4.72)
Finding symmetry equivalents...
Done
986 unique interpolated peaks in FTF
Storing points...
Done
986 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.264 0.401 0.031 36.3210 4.49
2 0.309 0.208 0.107 35.2175 4.24
3 0.309 0.208 0.107 35.1905 4.24
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.320991
2 35.217480
3 35.190521
4 35.190351
5 34.502340
6 34.483841
7 33.996808
8 33.142563
9 33.140284
10 33.006508
11 32.996445
12 32.992507
13 32.983593
14 32.969102
15 32.925805
16 31.852923
17 31.718184
18 31.711692
19 31.585167
20 31.551467
21 31.512886
22 31.497611
23 31.405758
24 31.343250
25 31.288001
26 31.272557
27 30.907178
28 30.858494
29 30.780282
30 30.776535
31 30.770469
32 30.763528
33 30.744415
34 30.432934
35 30.364935
36 30.238331
37 30.217387
38 30.197415
39 30.180189
40 30.177349
41 30.138954
42 30.119068
43 30.117105
44 30.116541
45 30.102658
46 30.010557
47 29.924689
48 29.885410
49 29.873124
50 29.823446
51 29.808203
52 29.775545
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #7 of 12
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #7 of 12
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.264 0.401 0.031 +27.91 4.49 0 1 36.32/ 36.32
2 4 0.310 0.208 0.108 +26.45 4.24 5 3 35.19/ 35.22
3 7 0.987 0.124 0.965 +25.76 3.97 6 1 34.00/ 34.00
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.909232 1
2 26.453841 3
3 25.759158 1
$$
SET #10 of 17 TRIAL #8 of 12
----------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9117
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0768 (4.67)
Highest Score (Z-score): 37.2153 (4.52)
Lowest Score (Z-score): -6.02495 (-4.73)
Finding symmetry equivalents...
Done
1089 unique interpolated peaks in FTF
Storing points...
Done
1089 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.077 0.850 0.006 37.3765 4.56
2 0.092 0.861 0.011 37.1513 4.51
3 0.134 0.892 0.019 35.3527 4.13
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.376491
2 37.151296
3 35.352671
4 34.864494
5 34.495479
6 34.445668
7 34.438215
8 34.388269
9 34.064300
10 33.848900
11 33.120744
12 33.107915
13 33.104554
14 33.095933
15 33.078480
16 32.875771
17 32.658233
18 32.653693
19 32.059808
20 32.039442
21 32.001290
22 31.561941
23 31.541428
24 31.533579
25 31.526940
26 31.505478
27 31.426039
28 31.385544
29 31.247086
30 31.147395
31 31.136254
32 31.089071
33 30.985240
34 30.742510
35 30.509240
36 30.465808
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #8 of 12
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #8 of 12
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.077 0.850 0.006 +26.99 4.56 0 2 37.38/ 37.38
2 3 0.134 0.892 0.019 +26.00 4.13 1 4 35.35/ 35.35
3 5 0.966 0.641 0.861 +24.90 3.94 5 1 34.50/ 34.50
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.986013 2
2 25.997284 4
3 24.902315 1
$$
SET #10 of 17 TRIAL #9 of 12
----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7669
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.285 (4.46)
Highest Score (Z-score): 35.6522 (4.34)
Lowest Score (Z-score): -5.91954 (-4.97)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.259 0.399 0.025 35.8954 4.39
2 0.298 0.208 0.097 34.1054 3.99
3 0.222 0.443 0.184 33.8169 3.93
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.895446
2 34.105377
3 33.816886
4 33.810052
5 33.569588
6 33.056590
7 33.052889
8 32.885754
9 32.854636
10 32.587500
11 32.570653
12 32.548483
13 32.077629
14 32.043427
15 32.024931
16 31.982329
17 31.971524
18 31.774966
19 31.638693
20 31.609526
21 31.524233
22 31.490060
23 31.435746
24 31.418673
25 31.170653
26 31.164870
27 31.112872
28 31.044778
29 30.885829
30 30.879129
31 30.869281
32 30.860520
33 30.859740
34 30.466917
35 30.373172
36 30.366892
37 30.361562
38 30.291067
39 30.287156
40 30.275235
41 30.211975
42 30.118981
43 30.050811
44 30.026558
45 29.966315
46 29.802024
47 29.770121
48 29.739712
49 29.730885
50 29.689218
51 29.666286
52 29.654372
53 29.651721
54 29.641313
55 29.628562
56 29.607745
57 29.599137
58 29.538923
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #9 of 12
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #9 of 12
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.259 0.399 0.025 +27.14 4.39 0 1 35.90/ 35.90
2 4 0.221 0.441 0.183 +25.35 3.93 4 2 33.81/ 33.82
3 2 0.298 0.208 0.097 +24.75 3.99 5 1 34.11/ 34.11
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.135539 1
2 25.345666 2
3 24.753448 1
$$
SET #10 of 17 TRIAL #10 of 12
-----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2133
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5248 (4.65)
Highest Score (Z-score): 40.6327 (5.40)
Lowest Score (Z-score): -1.46651 (-3.65)
Finding symmetry equivalents...
Done
1046 unique interpolated peaks in FTF
Storing points...
Done
1046 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 11 sites over 67.5% of top
11 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.551 0.859 0.689 40.8633 5.45
2 0.833 0.468 0.434 35.6962 4.34
3 0.828 0.478 0.440 35.3136 4.25
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.863341
2 35.696242
3 35.313643
4 35.057693
5 35.054139
6 34.673520
7 34.639426
8 33.326091
9 33.291592
10 33.109519
11 33.108068
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #10 of 12
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #10 of 12
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.551 0.859 0.689 +32.17 5.45 0 1 40.86/ 40.86
2 2 0.833 0.468 0.434 +26.58 4.34 13 2 35.70/ 35.70
3 5 0.805 0.837 0.673 +26.17 4.20 6 2 35.05/ 35.06
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.166548 1
2 26.584657 2
3 26.170754 2
$$
SET #10 of 17 TRIAL #11 of 12
-----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0721
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7256 (4.49)
Highest Score (Z-score): 34.9565 (4.29)
Lowest Score (Z-score): -4.34522 (-4.47)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.519 0.865 0.687 34.9727 4.29
2 0.523 0.868 0.690 34.9223 4.28
3 0.510 0.854 0.678 34.6591 4.22
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.972706
2 34.922283
3 34.659145
4 33.848629
5 33.838546
6 33.696899
7 33.674181
8 33.636126
9 33.401735
10 32.981948
11 32.954914
12 32.879047
13 32.664293
14 32.578212
15 32.563220
16 32.562238
17 32.119935
18 32.018784
19 31.896182
20 31.830056
21 31.710280
22 31.674895
23 31.417891
24 31.400067
25 31.361179
26 31.353125
27 31.330230
28 31.175951
29 31.149252
30 31.114976
31 31.106862
32 31.059309
33 31.055764
34 31.026838
35 31.004071
36 31.002707
37 30.917485
38 30.788568
39 30.699840
40 30.615893
41 30.533491
42 30.464740
43 30.198329
44 30.160296
45 30.106479
46 29.895590
47 29.513540
48 29.458076
49 29.345489
50 29.343468
51 29.198425
52 29.141764
53 29.114317
54 29.041722
55 28.837828
56 28.822540
57 28.802266
58 28.798156
59 28.718097
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #11 of 12
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #11 of 12
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.523 0.868 0.690 +26.25 4.28 0 4 34.92/ 34.97
2 4 0.294 0.655 0.705 +25.88 4.04 5 1 33.85/ 33.85
3 6 0.806 0.488 0.450 +25.24 4.01 13 2 33.70/ 33.70
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.249835 4
2 25.876971 1
3 25.244107 2
$$
SET #10 of 17 TRIAL #12 of 12
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3796
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0545 (4.68)
Highest Score (Z-score): 34.7426 (4.21)
Lowest Score (Z-score): -3.44016 (-3.96)
Finding symmetry equivalents...
Done
1073 unique interpolated peaks in FTF
Storing points...
Done
1073 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.562 0.874 0.688 34.8445 4.23
2 0.610 0.881 0.914 34.5434 4.17
3 0.302 0.199 0.974 34.0269 4.06
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.844494
2 34.543420
3 34.026922
4 33.287436
5 32.895882
6 32.845291
7 32.709447
8 32.263498
9 32.251351
10 32.114181
11 32.098379
12 32.098060
13 31.757232
14 31.538114
15 31.537123
16 31.444562
17 31.396694
18 31.336874
19 31.303957
20 30.956989
21 30.712986
22 30.712382
23 30.690997
24 30.650731
25 30.644129
26 30.626207
27 30.518214
28 30.497507
29 30.472881
30 30.453145
31 30.429858
32 30.262231
33 30.230696
34 30.200448
35 30.085215
36 30.062987
37 29.985126
38 29.969084
39 29.952916
40 29.949736
41 29.916673
42 29.874771
43 29.809434
44 29.741794
45 29.694685
46 29.634944
47 29.383926
48 29.350301
49 29.337936
50 29.296903
51 29.261040
52 29.261002
53 29.260777
54 29.249624
55 29.128695
56 29.089821
57 29.067515
58 29.044692
59 28.853583
60 28.852910
61 28.839201
62 28.808102
63 28.806217
64 28.795885
65 28.777072
66 28.776144
67 28.760938
68 28.753779
69 28.672693
70 28.567508
71 28.560561
72 28.538772
73 28.486482
74 28.455173
75 28.440815
76 28.433632
77 28.425079
78 28.416786
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 17 TRIAL #12 of 12
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 17 TRIAL #12 of 12
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.562 0.874 0.688 +26.13 4.23 0 1 34.84/ 34.84
2 3 0.302 0.199 0.974 +25.39 4.06 13 1 34.03/ 34.03
3 2 0.610 0.881 0.914 +25.29 4.17 6 1 34.54/ 34.54
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.132108 1
2 25.392307 1
3 25.286765 1
$$
------------------------------
TRANSLATION FUNCTION #11 OF 17
------------------------------
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Set #11: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
This TF set has 9 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 269.9 71.6 319.6 autoMR
3 91.9 110.2 136.6 autoMR
4 268.2 66.7 321.1 autoMR
5 90.9 107.3 140.7 autoMR
6 319.7 14.8 102.0 autoMR
7 291.4 10.5 120.2 autoMR
8 302.0 5.3 110.4 autoMR
9 95.0 115.3 146.2 autoMR
SET #11 of 17 TRIAL #1 of 9
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2693
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.4201 (4.49)
Highest Score (Z-score): 36.9179 (4.12)
Lowest Score (Z-score): 0.208566 (-4.05)
Finding symmetry equivalents...
Done
1104 unique interpolated peaks in FTF
Storing points...
Done
1104 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.350 0.310 0.816 37.0491 4.15
2 0.349 0.310 0.816 37.0365 4.14
3 0.284 0.818 0.328 36.2171 3.96
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.049080
2 37.036483
3 36.217117
4 36.204463
5 36.191043
6 36.109050
7 36.093962
8 35.710768
9 35.710564
10 35.162120
11 35.134428
12 35.009007
13 34.812956
14 34.739951
15 34.669211
16 34.643966
17 34.629809
18 34.600913
19 34.460692
20 34.454024
21 34.414172
22 34.241690
23 34.234573
24 34.185565
25 34.163882
26 33.986197
27 33.618827
28 33.603364
29 33.519574
30 33.335219
31 33.317154
32 33.197671
33 33.062168
34 32.843577
35 32.841025
36 32.832321
37 32.829417
38 32.777223
39 32.702293
40 32.695776
41 32.695370
42 32.680846
43 32.628631
44 32.618126
45 32.611088
46 32.604146
47 32.598641
48 32.589310
49 32.566736
50 32.547868
51 32.523817
52 32.498110
53 32.461742
54 32.382757
55 32.359384
56 32.352576
57 32.327287
58 32.292835
59 32.213536
60 32.195880
61 32.162106
62 32.154813
63 32.076706
64 32.071528
65 31.936429
66 31.879500
67 31.771132
68 31.739810
69 31.736883
70 31.734729
71 31.650708
72 31.643628
73 31.596710
74 31.580525
75 31.535730
76 31.529990
77 31.528373
78 31.478093
79 31.472716
80 31.364453
81 31.327762
82 31.292743
83 31.248544
84 31.218142
85 31.200958
86 31.190462
87 31.186855
88 31.123823
89 31.093628
90 31.062469
91 31.033234
92 30.996813
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 17 TRIAL #1 of 9
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 17 TRIAL #1 of 9
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.350 0.310 0.816 +28.97 4.15 0 2 37.05/ 37.05
2 5 0.857 0.747 0.905 +27.66 3.96 10 2 36.19/ 36.20
3 6 0.859 0.124 0.523 +27.51 3.94 11 2 36.11/ 36.11
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.970507 2
2 27.663758 2
3 27.507186 2
$$
SET #11 of 17 TRIAL #2 of 9
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2887
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.6656 (4.53)
Highest Score (Z-score): 37.3111 (4.33)
Lowest Score (Z-score): 1.15439 (-3.64)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.858 0.754 0.904 37.5149 4.38
2 0.857 0.753 0.904 37.4888 4.37
3 0.362 0.237 0.152 36.7607 4.21
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.514938
2 37.488789
3 36.760717
4 36.705870
5 36.515118
6 35.839335
7 35.802177
8 35.237061
9 34.816660
10 34.710898
11 34.425701
12 34.237661
13 33.944011
14 33.874443
15 33.862419
16 33.689084
17 33.167253
18 33.082841
19 33.080136
20 33.053418
21 32.946574
22 32.767629
23 32.735106
24 32.723301
25 32.704332
26 32.691224
27 32.627656
28 32.592600
29 32.560004
30 32.544493
31 32.538548
32 32.519506
33 32.385257
34 32.273737
35 32.098221
36 32.096053
37 32.065822
38 32.048856
39 31.966002
40 31.934018
41 31.818541
42 31.817932
43 31.707348
44 31.678099
45 31.674796
46 31.665413
47 31.602195
48 31.594277
49 31.548711
50 31.427346
51 31.405118
52 31.390593
53 31.189100
54 31.176321
55 31.078209
56 31.072502
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 17 TRIAL #2 of 9
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 17 TRIAL #2 of 9
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.858 0.754 0.904 +29.11 4.38 0 2 37.51/ 37.51
2 4 0.362 0.237 0.152 +28.62 4.20 11 2 36.71/ 36.76
3 5 0.849 0.117 0.522 +28.01 4.16 14 1 36.52/ 36.52
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.107657 2
2 28.617624 2
3 28.008278 1
$$
SET #11 of 17 TRIAL #3 of 9
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.423
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7965 (4.76)
Highest Score (Z-score): 37.4588 (4.34)
Lowest Score (Z-score): -1.61088 (-3.87)
Finding symmetry equivalents...
Done
864 unique interpolated peaks in FTF
Storing points...
Done
864 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.333 0.958 0.472 37.5614 4.36
2 0.189 0.288 0.939 36.9462 4.23
3 0.187 0.286 0.938 36.9377 4.23
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.561350
2 36.946235
3 36.937686
4 36.489820
5 36.367909
6 36.342694
7 36.265888
8 36.241047
9 35.356091
10 34.324480
11 34.320336
12 34.240130
13 34.132399
14 34.102649
15 33.994538
16 33.962728
17 33.903803
18 33.678611
19 33.560586
20 33.418801
21 33.416926
22 33.350238
23 33.107193
24 33.069744
25 33.056952
26 32.920068
27 32.768115
28 32.578436
29 32.568196
30 32.545251
31 32.449172
32 32.387186
33 32.369413
34 32.268834
35 32.205115
36 32.182637
37 31.855139
38 31.834793
39 31.814566
40 31.701455
41 31.607765
42 31.601615
43 31.488427
44 31.472170
45 31.406356
46 31.354433
47 31.180365
48 31.128733
49 31.089635
50 31.037403
51 31.026952
52 30.989972
53 30.981179
54 30.972185
55 30.962922
56 30.929392
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 17 TRIAL #3 of 9
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 17 TRIAL #3 of 9
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 8 0.447 0.212 0.962 +28.02 4.08 0 2 36.24/ 36.27
2 3 0.187 0.286 0.938 +27.96 4.23 6 2 36.94/ 36.95
3 4 0.460 0.925 0.943 +27.42 4.14 6 1 36.49/ 36.49
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.016334 2
2 27.964490 2
3 27.422365 1
$$
SET #11 of 17 TRIAL #4 of 9
---------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8564
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.9295 (4.60)
Highest Score (Z-score): 35.2859 (4.21)
Lowest Score (Z-score): -0.81917 (-3.64)
Finding symmetry equivalents...
Done
1044 unique interpolated peaks in FTF
Storing points...
Done
1044 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.368 0.243 0.152 35.4654 4.25
2 0.370 0.244 0.152 35.4526 4.25
3 0.848 0.113 0.522 35.2461 4.20
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.465394
2 35.452550
3 35.246132
4 34.305004
5 34.261449
6 33.364444
7 32.927939
8 32.751912
9 32.678521
10 32.473032
11 32.362002
12 32.241950
13 32.165073
14 32.095737
15 31.708132
16 31.694301
17 31.508005
18 31.420280
19 31.389345
20 31.157689
21 31.084807
22 31.072631
23 31.070396
24 31.043722
25 31.033105
26 30.820345
27 30.676857
28 30.647101
29 30.646676
30 30.630735
31 30.563449
32 30.550861
33 30.537343
34 30.454217
35 30.315745
36 30.263140
37 30.251092
38 30.243387
39 30.227640
40 30.206711
41 30.173667
42 30.094793
43 30.092978
44 30.089195
45 30.087126
46 30.084630
47 30.009391
48 29.974580
49 29.962364
50 29.944082
51 29.930852
52 29.904365
53 29.870018
54 29.867844
55 29.817510
56 29.779613
57 29.777283
58 29.668528
59 29.630019
60 29.629878
61 29.615461
62 29.557271
63 29.552786
64 29.358717
65 29.351788
66 29.336378
67 29.332852
68 29.263862
69 29.260949
70 29.247991
71 29.241181
72 29.240246
73 29.229927
74 29.185146
75 29.135273
76 29.128181
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 17 TRIAL #4 of 9
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 17 TRIAL #4 of 9
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.370 0.244 0.152 +27.81 4.25 0 2 35.45/ 35.47
2 3 0.848 0.113 0.522 +27.11 4.20 15 1 35.25/ 35.25
3 4 0.859 0.757 0.906 +25.87 4.00 11 3 34.31/ 34.31
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.814241 2
2 27.113218 1
3 25.874235 3
$$
SET #11 of 17 TRIAL #5 of 9
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2199
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1371 (4.69)
Highest Score (Z-score): 39.0649 (4.89)
Lowest Score (Z-score): -3.37281 (-4.16)
Finding symmetry equivalents...
Done
945 unique interpolated peaks in FTF
Storing points...
Done
945 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.469 0.932 0.958 39.1154 4.90
2 0.468 0.931 0.958 39.0839 4.89
3 0.469 0.932 0.958 39.0812 4.89
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.115445
2 39.083934
3 39.081176
4 36.089405
5 35.490902
6 35.478539
7 34.860004
8 34.810148
9 34.790733
10 33.016701
11 32.913430
12 32.878162
13 32.811995
14 32.476658
15 32.453699
16 32.453169
17 32.243292
18 32.229620
19 32.179632
20 32.084731
21 31.831886
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 17 TRIAL #5 of 9
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 17 TRIAL #5 of 9
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.468 0.931 0.958 +29.98 4.89 0 3 39.08/ 39.12
2 4 0.195 0.297 0.949 +27.53 4.26 11 1 36.09/ 36.09
3 7 0.449 0.224 0.969 +26.82 3.99 6 1 34.86/ 34.86
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.980640 3
2 27.532873 1
3 26.820808 1
$$
SET #11 of 17 TRIAL #6 of 9
---------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0377
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0915 (4.71)
Highest Score (Z-score): 34.4253 (4.11)
Lowest Score (Z-score): -5.94972 (-4.47)
Finding symmetry equivalents...
Done
978 unique interpolated peaks in FTF
Storing points...
Done
978 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.084 0.904 0.172 34.5225 4.13
2 0.084 0.905 0.172 34.5062 4.12
3 0.160 0.021 0.878 34.1399 4.05
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.522512
2 34.506153
3 34.139933
4 34.083246
5 34.013019
6 33.533857
7 33.298663
8 33.285741
9 33.186743
10 33.175770
11 33.091931
12 33.002052
13 33.001712
14 32.989482
15 32.984932
16 32.894210
17 32.878046
18 32.766941
19 32.323550
20 32.322799
21 31.979287
22 31.877058
23 31.835666
24 31.790654
25 31.787809
26 31.750436
27 31.421533
28 31.381790
29 31.321457
30 31.285096
31 31.152324
32 31.139155
33 31.109698
34 31.081734
35 31.039722
36 30.873227
37 30.849163
38 30.847339
39 30.816318
40 30.653431
41 30.640845
42 30.616532
43 30.544615
44 30.341331
45 30.182348
46 30.003107
47 29.713678
48 29.691447
49 29.394276
50 29.311947
51 29.290781
52 29.241754
53 29.220100
54 29.193847
55 29.077167
56 28.990600
57 28.972353
58 28.929950
59 28.913579
60 28.907652
61 28.905873
62 28.852451
63 28.846973
64 28.747639
65 28.706140
66 28.700123
67 28.683563
68 28.537782
69 28.437044
70 28.430486
71 28.385310
72 28.329302
73 28.296325
74 28.268948
75 28.265102
76 28.260877
77 28.253070
78 28.250598
79 28.243733
80 28.238212
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 17 TRIAL #6 of 9
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 17 TRIAL #6 of 9
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.339 0.613 0.939 +25.64 4.02 0 2 34.01/ 34.01
2 1 0.084 0.904 0.172 +25.62 4.13 11 2 34.52/ 34.52
3 4 0.158 0.020 0.878 +24.68 4.03 11 2 34.08/ 34.14
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.644107 2
2 25.622418 2
3 24.676688 2
$$
SET #11 of 17 TRIAL #7 of 9
---------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2755
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3922 (4.87)
Highest Score (Z-score): 33.9625 (4.02)
Lowest Score (Z-score): -7.53409 (-4.50)
Finding symmetry equivalents...
Done
954 unique interpolated peaks in FTF
Storing points...
Done
954 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.431 0.975 0.032 34.0639 4.04
2 0.452 0.917 0.037 33.6145 3.95
3 0.452 0.916 0.036 33.5965 3.94
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.063876
2 33.614484
3 33.596538
4 33.412503
5 33.193255
6 32.802547
7 32.801984
8 32.693454
9 32.409387
10 32.396286
11 32.056142
12 32.042821
13 31.927559
14 31.909405
15 31.727323
16 31.548671
17 31.541086
18 31.509622
19 31.420920
20 31.411839
21 31.398817
22 31.363260
23 31.338093
24 31.297807
25 31.247996
26 31.124608
27 31.092731
28 30.906400
29 30.887978
30 30.809821
31 30.791713
32 30.605711
33 30.601979
34 30.599994
35 30.556277
36 30.294587
37 30.281449
38 30.257403
39 30.247094
40 30.111265
41 30.083298
42 30.033237
43 30.025137
44 29.986843
45 29.957629
46 29.921898
47 29.751006
48 29.682369
49 29.682117
50 29.501097
51 29.494765
52 29.468215
53 29.444905
54 29.410934
55 29.372963
56 29.340080
57 29.332218
58 29.251703
59 29.122869
60 28.969768
61 28.957763
62 28.899792
63 28.887782
64 28.884621
65 28.874765
66 28.819342
67 28.657090
68 28.599651
69 28.576193
70 28.543959
71 28.447074
72 28.434667
73 28.421315
74 28.421209
75 28.405181
76 28.346364
77 28.229327
78 27.955331
79 27.950508
80 27.948595
81 27.935391
82 27.874474
83 27.774688
84 27.766441
85 27.691279
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 17 TRIAL #7 of 9
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 17 TRIAL #7 of 9
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.452 0.916 0.036 +24.70 3.94 0 2 33.60/ 33.61
2 16 0.664 0.846 0.402 +23.50 3.52 11 1 31.55/ 31.55
3 6 0.381 0.883 0.998 +23.50 3.78 1 4 32.80/ 32.80
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.698020 2
2 23.502567 1
3 23.501580 4
$$
SET #11 of 17 TRIAL #8 of 9
---------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1218
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2128 (4.84)
Highest Score (Z-score): 33.466 (3.98)
Lowest Score (Z-score): -7.93093 (-4.58)
Finding symmetry equivalents...
Done
1014 unique interpolated peaks in FTF
Storing points...
Done
1014 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.119 0.865 0.582 33.5485 4.00
2 0.041 0.021 0.504 33.4131 3.97
3 0.298 0.952 0.511 32.5910 3.80
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.548493
2 33.413109
3 32.591025
4 32.416737
5 32.379180
6 32.377736
7 32.344618
8 32.279045
9 31.867743
10 31.851167
11 31.670211
12 31.642430
13 31.459941
14 31.173718
15 31.056414
16 30.985007
17 30.943983
18 30.938958
19 30.914999
20 30.845227
21 30.810475
22 30.805473
23 30.470863
24 30.387352
25 29.899850
26 29.833642
27 29.727803
28 29.718734
29 29.715685
30 29.703136
31 29.660887
32 29.645950
33 29.517086
34 29.497182
35 29.438052
36 29.355090
37 29.347015
38 29.331624
39 29.262808
40 29.255342
41 29.241790
42 29.201402
43 29.189208
44 29.182494
45 29.029137
46 29.028505
47 29.009536
48 28.938935
49 28.914570
50 28.780953
51 28.739860
52 28.725449
53 28.709066
54 28.551643
55 28.464742
56 28.458935
57 28.312403
58 28.195895
59 28.043059
60 28.042669
61 28.000166
62 27.993515
63 27.978814
64 27.975759
65 27.966261
66 27.940864
67 27.922367
68 27.877908
69 27.784408
70 27.711450
71 27.679970
72 27.616762
73 27.589311
74 27.578723
75 27.571334
76 27.565720
77 27.540882
78 27.469760
79 27.453601
80 27.446569
81 27.426823
82 27.420746
83 27.410093
84 27.409117
85 27.338670
86 27.293425
87 27.293090
88 27.287214
89 27.273130
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 17 TRIAL #8 of 9
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 17 TRIAL #8 of 9
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.041 0.021 0.504 +23.57 3.97 0 1 33.41/ 33.41
2 1 0.119 0.865 0.582 +23.15 4.00 5 1 33.55/ 33.55
3 9 0.490 0.690 0.805 +22.67 3.65 13 2 31.87/ 31.87
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.571200 1
2 23.149738 1
3 22.666492 2
$$
SET #11 of 17 TRIAL #9 of 9
---------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6746
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6325 (4.68)
Highest Score (Z-score): 38.0698 (5.01)
Lowest Score (Z-score): -4.06083 (-3.99)
Finding symmetry equivalents...
Done
915 unique interpolated peaks in FTF
Storing points...
Done
915 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.451 0.925 0.965 38.2723 5.05
2 0.450 0.924 0.965 38.2612 5.05
3 0.182 0.291 0.944 36.2887 4.63
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.272253
2 38.261197
3 36.288708
4 36.280033
5 34.307199
6 33.368545
7 33.360577
8 33.063340
9 32.871827
10 31.932136
11 31.626470
12 31.594623
13 31.580490
14 31.374256
15 31.238761
16 30.967189
17 30.883241
18 30.855144
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 17 TRIAL #9 of 9
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 17 TRIAL #9 of 9
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.450 0.924 0.965 +29.33 5.05 0 2 38.26/ 38.27
2 3 0.182 0.291 0.944 +27.67 4.63 11 2 36.29/ 36.29
3 5 0.657 0.836 0.986 +25.57 4.20 5 1 34.31/ 34.31
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.329535 2
2 27.671647 2
3 25.566527 1
$$
------------------------------
TRANSLATION FUNCTION #12 OF 17
------------------------------
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Set #12: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
This TF set has 8 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 274.2 74.3 315.1 autoMR
3 90.9 107.3 140.7 autoMR
4 269.9 71.6 319.6 autoMR
5 94.8 110.2 145.0 autoMR
6 268.2 66.7 321.1 autoMR
7 95.0 115.3 146.2 autoMR
8 96.8 110.9 135.7 autoMR
SET #12 of 17 TRIAL #1 of 8
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5342
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.9214 (4.61)
Highest Score (Z-score): 37.0358 (4.15)
Lowest Score (Z-score): -0.263727 (-3.95)
Finding symmetry equivalents...
Done
956 unique interpolated peaks in FTF
Storing points...
Done
956 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.164 0.895 0.853 37.1213 4.17
2 0.627 0.095 0.026 37.0862 4.16
3 0.165 0.895 0.854 37.0739 4.16
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.121295
2 37.086167
3 37.073948
4 37.051280
5 36.904630
6 35.791602
7 34.934156
8 34.861783
9 34.721109
10 34.712449
11 34.638521
12 34.622001
13 34.195203
14 34.171057
15 34.104785
16 34.091195
17 33.894241
18 33.889163
19 33.676031
20 33.669231
21 33.634836
22 33.607817
23 33.324627
24 33.258128
25 33.239898
26 33.113952
27 33.084203
28 33.069441
29 33.037640
30 32.888437
31 32.749510
32 32.728636
33 32.692603
34 32.585761
35 32.475823
36 32.475546
37 32.392696
38 32.381061
39 32.244878
40 32.212824
41 32.184031
42 32.083382
43 32.073616
44 32.064195
45 32.051857
46 32.046965
47 31.931070
48 31.920707
49 31.914055
50 31.897387
51 31.752437
52 31.719106
53 31.701835
54 31.697164
55 31.684099
56 31.650301
57 31.645696
58 31.607656
59 31.605286
60 31.596937
61 31.574343
62 31.475057
63 31.442288
64 31.406297
65 31.371784
66 31.348312
67 31.329600
68 31.218115
69 31.216427
70 31.209010
71 31.200961
72 31.190215
73 31.179533
74 31.060904
75 30.995769
76 30.984093
77 30.982256
78 30.925675
79 30.919286
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 17 TRIAL #1 of 8
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 17 TRIAL #1 of 8
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.626 0.094 0.026 +29.23 4.15 0 2 37.05/ 37.09
2 3 0.165 0.895 0.854 +28.52 4.16 9 2 37.07/ 37.12
3 5 0.392 0.758 0.764 +28.15 4.12 8 1 36.90/ 36.90
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.229209 2
2 28.515405 2
3 28.151423 1
$$
SET #12 of 17 TRIAL #2 of 8
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2097
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.3482 (4.42)
Highest Score (Z-score): 38.5284 (4.57)
Lowest Score (Z-score): -1.57724 (-4.51)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.440 0.701 0.055 38.6509 4.59
2 0.438 0.700 0.055 38.6297 4.59
3 0.537 0.759 0.078 38.4358 4.54
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.650947
2 38.629672
3 38.435777
4 38.328839
5 37.748677
6 37.738011
7 37.563486
8 37.562080
9 37.553963
10 34.828772
11 34.430308
12 34.268193
13 34.159696
14 33.766080
15 33.727810
16 33.617239
17 33.613198
18 33.588262
19 33.582265
20 33.570033
21 33.267649
22 33.223424
23 33.222640
24 33.182291
25 33.181750
26 33.178295
27 33.161960
28 32.862659
29 32.857498
30 32.845473
31 32.822843
32 32.805599
33 32.795697
34 32.777662
35 32.751371
36 32.714933
37 32.702646
38 32.585089
39 32.342331
40 32.319291
41 32.308682
42 32.292236
43 32.255887
44 32.227020
45 32.208090
46 32.192394
47 32.189581
48 32.172209
49 32.151740
50 32.089857
51 32.086970
52 32.081497
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 17 TRIAL #2 of 8
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 17 TRIAL #2 of 8
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.440 0.701 0.055 +29.49 4.59 0 6 38.65/ 38.65
2 3 0.537 0.759 0.078 +28.96 4.54 2 1 38.44/ 38.44
3 7 0.783 0.221 0.558 +28.48 4.35 14 2 37.56/ 37.56
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.488360 6
2 28.963788 1
3 28.477041 2
$$
SET #12 of 17 TRIAL #3 of 8
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3388
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.33 (4.50)
Highest Score (Z-score): 35.5472 (4.05)
Lowest Score (Z-score): 0.46085 (-3.75)
Finding symmetry equivalents...
Done
906 unique interpolated peaks in FTF
Storing points...
Done
906 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 98 sites over 67.5% of top
98 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.129 0.226 0.090 35.6073 4.06
2 0.129 0.226 0.090 35.5874 4.06
3 0.391 0.765 0.768 35.1572 3.96
#SITES = 98: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.607297
2 35.587353
3 35.157188
4 34.722372
5 34.716733
6 33.798222
7 33.458401
8 33.396431
9 33.340315
10 33.062466
11 32.941187
12 32.741241
13 32.693306
14 32.658385
15 32.647891
16 32.552647
17 32.506728
18 32.493977
19 32.410035
20 32.407305
21 32.389266
22 32.065006
23 32.042034
24 32.031320
25 32.012293
26 31.815660
27 31.808556
28 31.806687
29 31.647706
30 31.644607
31 31.634915
32 31.616460
33 31.614102
34 31.612013
35 31.459858
36 31.436456
37 31.391834
38 31.385600
39 31.373674
40 31.371180
41 31.291625
42 31.290319
43 31.265622
44 31.254557
45 31.233608
46 31.228563
47 31.206224
48 31.153974
49 31.138192
50 31.130410
51 31.126587
52 31.026962
53 30.986730
54 30.906033
55 30.812899
56 30.773402
57 30.743249
58 30.732261
59 30.726934
60 30.722598
61 30.707280
62 30.706293
63 30.701661
64 30.680885
65 30.673362
66 30.671001
67 30.476106
68 30.420513
69 30.412441
70 30.400222
71 30.390591
72 30.380986
73 30.330768
74 30.326030
75 30.314855
76 30.305490
77 30.298466
78 30.284052
79 30.256047
80 30.244238
81 30.228751
82 30.182903
83 30.135912
84 30.027169
85 30.020761
86 29.995477
87 29.990172
88 29.949779
89 29.920550
90 29.881753
91 29.874771
92 29.824271
93 29.818784
94 29.788388
95 29.775613
96 29.740601
97 29.729743
98 29.724818
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 17 TRIAL #3 of 8
0% 100%
|==| DONE
Top 98 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 17 TRIAL #3 of 8
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.129 0.226 0.090 +27.94 4.06 0 2 35.59/ 35.61
2 4 0.632 0.100 0.027 +26.89 3.86 9 2 34.72/ 34.72
3 3 0.391 0.765 0.768 +26.69 3.96 14 1 35.16/ 35.16
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.936563 2
2 26.893662 2
3 26.689425 1
$$
SET #12 of 17 TRIAL #4 of 8
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3658
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.5295 (4.47)
Highest Score (Z-score): 38.7791 (4.76)
Lowest Score (Z-score): -1.15396 (-4.18)
Finding symmetry equivalents...
Done
972 unique interpolated peaks in FTF
Storing points...
Done
972 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.428 0.699 0.057 38.8835 4.78
2 0.431 0.701 0.057 38.8561 4.78
3 0.453 0.715 0.059 38.2762 4.65
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.883451
2 38.856075
3 38.276208
4 37.504215
5 37.332111
6 37.070165
7 37.033058
8 35.749568
9 35.011807
10 35.003141
11 34.191900
12 34.184823
13 34.092953
14 33.821946
15 33.814217
16 33.336978
17 33.321925
18 33.270353
19 32.953903
20 32.777603
21 32.676616
22 32.660341
23 32.657736
24 32.588202
25 32.578849
26 32.576618
27 32.173274
28 32.170959
29 32.085575
30 32.063371
31 32.052444
32 32.023650
33 32.008888
34 31.945720
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 17 TRIAL #4 of 8
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 17 TRIAL #4 of 8
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.428 0.699 0.057 +30.04 4.78 0 4 38.88/ 38.88
2 6 0.502 0.740 0.067 +28.79 4.38 1 1 37.07/ 37.07
3 5 0.529 0.757 0.075 +28.57 4.43 2 2 37.33/ 37.33
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.042907 4
2 28.788643 1
3 28.570757 2
$$
SET #12 of 17 TRIAL #5 of 8
---------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3698
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.1016 (4.48)
Highest Score (Z-score): 34.416 (3.87)
Lowest Score (Z-score): -2.36925 (-4.35)
Finding symmetry equivalents...
Done
870 unique interpolated peaks in FTF
Storing points...
Done
870 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 108 sites over 67.5% of top
108 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.122 0.215 0.088 34.5673 3.90
2 0.122 0.216 0.088 34.5456 3.89
3 0.629 0.100 0.032 34.4919 3.88
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.567331
2 34.545578
3 34.491886
4 34.489494
5 34.448949
6 34.168091
7 34.136600
8 33.770718
9 33.763972
10 33.654220
11 33.224994
12 33.014599
13 32.976061
14 32.926479
15 32.644028
16 32.631515
17 32.582582
18 32.553495
19 32.516690
20 32.442690
21 32.390912
22 32.390413
23 32.244730
24 32.079518
25 32.066049
26 32.005560
27 31.999945
28 31.870242
29 31.833868
30 31.723791
31 31.709606
32 31.690120
33 31.561973
34 31.532593
35 31.428599
36 31.396891
37 31.384830
38 31.363311
39 31.343648
40 31.263853
41 31.115258
42 31.098314
43 31.065637
44 30.996904
45 30.954131
46 30.953289
47 30.933395
48 30.872163
49 30.838386
50 30.810327
51 30.756741
52 30.748829
53 30.704128
54 30.656315
55 30.631674
56 30.537858
57 30.521542
58 30.410676
59 30.283403
60 30.259035
61 30.244113
62 30.122142
63 30.085974
64 30.084295
65 30.065945
66 30.055333
67 30.055286
68 29.968033
69 29.960291
70 29.936251
71 29.884545
72 29.872701
73 29.869449
74 29.858461
75 29.852033
76 29.834191
77 29.792074
78 29.790937
79 29.719828
80 29.663733
81 29.652690
82 29.622113
83 29.607491
84 29.584159
85 29.577165
86 29.540365
87 29.535095
88 29.424628
89 29.409899
90 29.400394
91 29.398590
92 29.315242
93 29.297498
94 29.285915
95 29.271767
96 29.258639
97 29.224303
98 29.204057
99 29.196532
100 29.170094
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 17 TRIAL #5 of 8
0% 100%
|==| DONE
Top 108 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 17 TRIAL #5 of 8
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 68 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.122 0.215 0.088 +27.10 3.90 0 2 34.57/ 34.57
2 4 0.628 0.099 0.032 +26.72 3.88 9 2 34.49/ 34.49
3 5 0.353 0.128 0.041 +26.25 3.87 6 1 34.45/ 34.45
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.104474 2
2 26.719017 2
3 26.253424 1
$$
SET #12 of 17 TRIAL #6 of 8
---------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0382
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7285 (4.54)
Highest Score (Z-score): 37.627 (4.82)
Lowest Score (Z-score): -3.63811 (-4.26)
Finding symmetry equivalents...
Done
1051 unique interpolated peaks in FTF
Storing points...
Done
1051 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.419 0.701 0.062 37.8293 4.86
2 0.422 0.702 0.063 37.7940 4.86
3 0.402 0.687 0.058 37.0506 4.69
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.829280
2 37.794000
3 37.050592
4 36.966121
5 35.880362
6 35.128339
7 35.051656
8 35.049179
9 34.778614
10 34.684180
11 34.013609
12 33.895587
13 33.881405
14 33.237688
15 33.222309
16 33.035757
17 33.028965
18 32.425701
19 32.412043
20 32.088710
21 32.084924
22 31.831391
23 31.304673
24 31.283965
25 31.273911
26 31.273426
27 31.023281
28 31.002743
29 30.945618
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 17 TRIAL #6 of 8
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 17 TRIAL #6 of 8
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.419 0.701 0.062 +28.94 4.86 0 8 37.83/ 37.83
2 7 0.048 0.878 0.136 +26.70 4.25 10 2 35.05/ 35.05
3 14 0.671 0.350 0.359 +25.53 3.85 12 2 33.24/ 33.24
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.944210 8
2 26.703108 2
3 25.527928 2
$$
SET #12 of 17 TRIAL #7 of 8
---------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7789
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6713 (4.50)
Highest Score (Z-score): 34.4405 (4.17)
Lowest Score (Z-score): -6.00529 (-4.82)
Finding symmetry equivalents...
Done
894 unique interpolated peaks in FTF
Storing points...
Done
894 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.349 0.124 0.038 34.5810 4.20
2 0.628 0.097 0.030 32.7925 3.80
3 0.629 0.098 0.031 32.7925 3.80
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.580996
2 32.792524
3 32.792501
4 32.655912
5 32.645929
6 32.556611
7 32.521284
8 32.283405
9 31.851224
10 31.579798
11 31.413627
12 31.317004
13 31.236629
14 31.200117
15 31.194190
16 31.166550
17 31.161421
18 31.158549
19 31.158265
20 31.129321
21 31.126668
22 31.090861
23 31.029832
24 30.930897
25 30.873570
26 30.754827
27 30.730777
28 30.709833
29 30.690854
30 30.682989
31 30.675512
32 30.674210
33 30.672095
34 30.608668
35 30.521091
36 30.503233
37 30.496896
38 30.484463
39 30.369629
40 30.303444
41 30.292762
42 30.289354
43 30.271840
44 30.200074
45 30.021244
46 30.007383
47 29.989887
48 29.940224
49 29.889033
50 29.871910
51 29.856271
52 29.789487
53 29.778331
54 29.720336
55 29.679736
56 29.665664
57 29.654189
58 29.591822
59 29.540572
60 29.522381
61 29.462570
62 29.461902
63 29.418992
64 29.400387
65 29.322365
66 29.267663
67 28.944840
68 28.925476
69 28.796117
70 28.630645
71 28.618511
72 28.589911
73 28.582278
74 28.555373
75 28.522558
76 28.496819
77 28.460947
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 17 TRIAL #7 of 8
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 17 TRIAL #7 of 8
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.349 0.124 0.038 +26.20 4.20 0 1 34.58/ 34.58
2 2 0.628 0.097 0.030 +24.96 3.80 6 2 32.79/ 32.79
3 8 0.617 0.353 0.009 +24.35 3.69 6 1 32.28/ 32.28
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.204982 1
2 24.957666 2
3 24.350938 1
$$
SET #12 of 17 TRIAL #8 of 8
---------------------------
Search Euler = 96.8 110.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8724
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1096 (4.63)
Highest Score (Z-score): 37.0256 (4.73)
Lowest Score (Z-score): -2.97151 (-3.90)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.156 0.885 0.848 37.1347 4.75
2 0.935 0.995 0.413 34.0178 4.08
3 0.623 0.094 0.027 33.8927 4.05
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.134712
2 34.017807
3 33.892678
4 33.862724
5 33.715349
6 33.388776
7 33.380820
8 33.098548
9 32.454986
10 31.965771
11 31.889426
12 31.858384
13 31.780206
14 31.730743
15 31.386920
16 31.339596
17 31.077216
18 30.918456
19 30.827580
20 30.827433
21 30.794333
22 30.661634
23 30.650491
24 30.639361
25 30.624847
26 30.580376
27 30.550822
28 30.543802
29 30.357610
30 30.238344
31 30.216704
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 17 TRIAL #8 of 8
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 17 TRIAL #8 of 8
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.156 0.885 0.848 +28.66 4.75 0 1 37.13/ 37.13
2 3 0.623 0.094 0.027 +25.83 4.05 9 2 33.89/ 33.89
3 5 0.075 0.461 0.891 +25.14 4.01 9 1 33.72/ 33.72
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.657465 1
2 25.826691 2
3 25.137197 1
$$
------------------------------
TRANSLATION FUNCTION #13 OF 17
------------------------------
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Set #13: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
This TF set has 2 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 276.4 112.6 149.9 autoMR
2 272.3 113.4 140.5 autoMR
SET #13 of 17 TRIAL #1 of 2
---------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9045
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8334 (4.71)
Highest Score (Z-score): 36.7799 (4.66)
Lowest Score (Z-score): -7.38737 (-4.72)
Finding symmetry equivalents...
Done
1177 unique interpolated peaks in FTF
Storing points...
Done
1177 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.406 0.942 0.056 36.8695 4.68
2 0.408 0.944 0.056 36.8162 4.67
3 0.393 0.927 0.054 36.1339 4.52
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.869501
2 36.816219
3 36.133894
4 33.945789
5 33.909829
6 33.758626
7 33.702976
8 33.615983
9 33.603616
10 33.419717
11 33.109921
12 33.108404
13 33.093413
14 33.033826
15 32.627165
16 32.590738
17 32.493288
18 32.431543
19 32.125486
20 31.477248
21 31.442939
22 31.363101
23 31.185061
24 31.148660
25 31.114133
26 30.793589
27 30.745422
28 30.710883
29 30.515037
30 30.464771
31 30.458387
32 30.435420
33 30.400799
34 30.355476
35 30.235752
36 30.143839
37 30.080509
38 29.897262
39 29.886333
40 29.884305
41 29.843408
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 17 TRIAL #1 of 2
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 17 TRIAL #1 of 2
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.406 0.942 0.056 +27.69 4.68 0 3 36.87/ 36.87
2 6 0.114 0.375 0.058 +26.13 4.02 10 1 33.76/ 33.76
3 4 0.722 0.304 0.800 +25.55 4.06 11 2 33.95/ 33.95
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.688617 3
2 26.126024 1
3 25.549039 2
$$
SET #13 of 17 TRIAL #2 of 2
---------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3125
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.2824 (4.65)
Highest Score (Z-score): 40.396 (5.40)
Lowest Score (Z-score): -5.4231 (-4.45)
Finding symmetry equivalents...
Done
1151 unique interpolated peaks in FTF
Storing points...
Done
1151 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.409 0.933 0.044 40.5427 5.43
2 0.407 0.931 0.043 40.5415 5.43
3 0.419 0.947 0.051 39.8012 5.27
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.542661
2 40.541493
3 39.801161
4 39.435855
5 35.718347
6 35.204304
7 35.179451
8 34.880281
9 33.619294
10 33.490358
11 33.451296
12 33.320173
13 33.245776
14 33.214624
15 33.113225
16 33.056779
17 33.047550
18 32.951254
19 32.688005
20 32.581452
21 32.533908
22 32.445807
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 17 TRIAL #2 of 2
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 17 TRIAL #2 of 2
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.407 0.931 0.043 +30.31 5.43 0 4 40.54/ 40.54
2 5 0.377 0.456 0.028 +27.53 4.39 10 1 35.72/ 35.72
3 8 0.115 0.381 0.056 +27.08 4.21 10 1 34.88/ 34.88
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.306877 4
2 27.529442 1
3 27.080818 1
$$
------------------------------
TRANSLATION FUNCTION #14 OF 17
------------------------------
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Set #14: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
This TF set has 5 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 274.2 74.3 315.1 autoMR
3 291.4 10.5 120.2 autoMR
4 269.9 71.6 319.6 autoMR
5 90.9 107.3 140.7 autoMR
SET #14 of 17 TRIAL #1 of 5
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1367
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0065 (4.70)
Highest Score (Z-score): 40.5423 (5.22)
Lowest Score (Z-score): -1.61337 (-3.75)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.431 0.010 0.958 40.5643 5.23
2 0.442 0.022 0.957 39.9703 5.10
3 0.445 0.719 0.821 36.4076 4.34
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.564295
2 39.970341
3 36.407572
4 36.384018
5 34.909070
6 34.893412
7 34.547911
8 34.522029
9 34.237836
10 34.188034
11 33.438684
12 33.410909
13 33.124268
14 33.095530
15 33.057274
16 32.717164
17 32.709080
18 32.703256
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 17 TRIAL #1 of 5
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 17 TRIAL #1 of 5
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.431 0.010 0.958 +29.74 5.23 0 2 40.56/ 40.56
2 3 0.445 0.719 0.821 +26.96 4.34 7 2 36.41/ 36.41
3 10 0.137 0.479 0.946 +25.99 3.87 10 2 34.19/ 34.24
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.735885 2
2 26.956031 2
3 25.988214 2
$$
SET #14 of 17 TRIAL #2 of 5
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5795
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6429 (4.56)
Highest Score (Z-score): 36.0036 (4.25)
Lowest Score (Z-score): -0.845936 (-3.84)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.325 0.797 0.154 36.0898 4.27
2 0.532 0.949 0.964 35.6552 4.17
3 0.531 0.948 0.963 35.6396 4.17
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.089812
2 35.655192
3 35.639635
4 34.725515
5 33.926692
6 33.924819
7 33.906525
8 33.768175
9 33.425752
10 33.373476
11 33.043637
12 33.024867
13 32.921707
14 32.562442
15 32.549820
16 32.549774
17 32.549524
18 32.493882
19 32.486324
20 32.389979
21 32.362445
22 32.339008
23 32.307607
24 32.109011
25 32.046103
26 32.023167
27 32.017449
28 32.015214
29 32.001354
30 31.805319
31 31.726710
32 31.706702
33 31.680674
34 31.610941
35 31.572535
36 31.551168
37 31.543604
38 31.528049
39 31.521584
40 31.505553
41 31.488858
42 31.481379
43 31.479935
44 31.447836
45 31.320688
46 31.083940
47 31.078353
48 30.914169
49 30.908777
50 30.889362
51 30.868563
52 30.836047
53 30.827745
54 30.824416
55 30.794049
56 30.790076
57 30.754898
58 30.673983
59 30.636804
60 30.628766
61 30.580905
62 30.428861
63 30.407856
64 30.397606
65 30.383577
66 30.358041
67 30.330280
68 30.319709
69 30.236188
70 30.171314
71 30.128632
72 30.117520
73 30.111858
74 30.008163
75 29.998291
76 29.973084
77 29.918552
78 29.887678
79 29.861834
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 17 TRIAL #2 of 5
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 17 TRIAL #2 of 5
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.531 0.948 0.963 +26.83 4.17 0 2 35.64/ 35.66
2 1 0.325 0.797 0.154 +26.75 4.27 7 1 36.09/ 36.09
3 4 0.285 0.888 0.468 +26.00 3.97 13 1 34.73/ 34.73
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.833385 2
2 26.750542 1
3 26.004032 1
$$
SET #14 of 17 TRIAL #3 of 5
---------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3377
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4784 (4.51)
Highest Score (Z-score): 34.0115 (4.11)
Lowest Score (Z-score): -4.4527 (-4.42)
Finding symmetry equivalents...
Done
1104 unique interpolated peaks in FTF
Storing points...
Done
1104 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.424 0.155 0.080 34.0962 4.13
2 0.423 0.154 0.079 34.0669 4.12
3 0.263 0.981 0.506 33.9594 4.10
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.096203
2 34.066941
3 33.959396
4 33.816167
5 33.548963
6 33.015887
7 32.993330
8 32.812858
9 32.798137
10 32.543897
11 32.366665
12 31.437954
13 31.411472
14 31.310393
15 31.304042
16 31.293326
17 31.133667
18 31.063947
19 30.624729
20 30.590098
21 30.225540
22 30.178107
23 30.136890
24 30.021200
25 29.813851
26 29.605036
27 29.577861
28 29.489874
29 29.475325
30 29.473009
31 29.456546
32 29.401488
33 29.344561
34 29.325007
35 29.204858
36 29.204355
37 29.190787
38 29.139439
39 29.121713
40 29.099047
41 29.030526
42 29.003649
43 28.978012
44 28.966620
45 28.917944
46 28.914230
47 28.896237
48 28.871811
49 28.857156
50 28.850904
51 28.842318
52 28.819106
53 28.812160
54 28.712289
55 28.636863
56 28.567422
57 28.550970
58 28.511281
59 28.440317
60 28.428910
61 28.423009
62 28.414611
63 28.390983
64 28.383945
65 28.306486
66 28.298678
67 28.278125
68 28.186193
69 28.184600
70 28.172103
71 28.155943
72 28.125097
73 28.103286
74 28.099926
75 28.088162
76 28.082387
77 28.076388
78 28.074181
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 17 TRIAL #3 of 5
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 17 TRIAL #3 of 5
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.424 0.155 0.080 +26.22 4.13 0 2 34.10/ 34.10
2 4 0.655 0.041 0.036 +25.56 4.06 6 1 33.82/ 33.82
3 5 0.900 0.489 0.988 +25.55 4.00 10 2 33.55/ 33.55
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.219133 2
2 25.559963 1
3 25.554123 2
$$
SET #14 of 17 TRIAL #4 of 5
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.832
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4604 (4.64)
Highest Score (Z-score): 35.8497 (4.39)
Lowest Score (Z-score): -2.26482 (-3.82)
Finding symmetry equivalents...
Done
1059 unique interpolated peaks in FTF
Storing points...
Done
1059 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.534 0.944 0.965 35.9561 4.42
2 0.532 0.942 0.964 35.8927 4.40
3 0.398 0.780 0.567 35.2493 4.27
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.956070
2 35.892731
3 35.249250
4 34.270755
5 33.816487
6 33.585007
7 33.557947
8 33.163460
9 32.250301
10 32.008212
11 31.757001
12 31.743301
13 31.661802
14 31.642941
15 31.264405
16 31.235686
17 31.231603
18 31.151692
19 31.144706
20 31.141611
21 31.115437
22 31.060393
23 31.005047
24 30.964574
25 30.962724
26 30.921712
27 30.905828
28 30.743205
29 30.728624
30 30.721603
31 30.721368
32 30.679692
33 30.671053
34 30.671033
35 30.640311
36 30.627971
37 30.598393
38 30.594208
39 30.498149
40 30.199506
41 30.191107
42 30.172665
43 29.793372
44 29.774186
45 29.759706
46 29.683505
47 29.678283
48 29.654684
49 29.620571
50 29.613696
51 29.568007
52 29.503542
53 29.456670
54 29.436124
55 29.372491
56 29.372247
57 29.368895
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 17 TRIAL #4 of 5
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 17 TRIAL #4 of 5
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.398 0.780 0.567 +26.70 4.27 0 1 35.25/ 35.25
2 2 0.532 0.942 0.964 +26.31 4.40 10 2 35.89/ 35.96
3 4 0.278 0.981 0.001 +25.38 4.05 13 1 34.27/ 34.27
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.698404 1
2 26.308071 2
3 25.380635 1
$$
SET #14 of 17 TRIAL #5 of 5
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0929
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4565 (4.60)
Highest Score (Z-score): 39.3447 (5.19)
Lowest Score (Z-score): -2.58606 (-3.92)
Finding symmetry equivalents...
Done
949 unique interpolated peaks in FTF
Storing points...
Done
949 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.430 0.017 0.962 39.4568 5.22
2 0.419 0.004 0.958 38.7592 5.07
3 0.135 0.489 0.952 35.2449 4.30
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.456834
2 38.759181
3 35.244936
4 35.229996
5 33.361907
6 33.341486
7 33.131532
8 32.783382
9 32.737490
10 32.567347
11 32.553315
12 31.832536
13 31.827477
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 17 TRIAL #5 of 5
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 17 TRIAL #5 of 5
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.430 0.017 0.962 +28.75 5.22 0 2 39.46/ 39.46
2 4 0.135 0.488 0.952 +26.86 4.30 10 2 35.23/ 35.24
3 7 0.676 0.038 0.886 +24.60 3.84 6 1 33.13/ 33.13
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.751975 2
2 26.857854 2
3 24.599605 1
$$
------------------------------
TRANSLATION FUNCTION #15 OF 17
------------------------------
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Set #15: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
This TF set has 9 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 94.8 110.2 145.0 autoMR
2 91.9 110.2 136.6 autoMR
3 274.2 74.3 315.1 autoMR
4 90.9 107.3 140.7 autoMR
5 269.9 71.6 319.6 autoMR
6 267.4 74.6 315.5 autoMR
7 95.0 115.3 146.2 autoMR
8 93.9 112.4 150.1 autoMR
9 268.2 66.7 321.1 autoMR
SET #15 of 17 TRIAL #1 of 9
---------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.615
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5307 (4.51)
Highest Score (Z-score): 34.9371 (4.08)
Lowest Score (Z-score): -3.08435 (-4.35)
Finding symmetry equivalents...
Done
931 unique interpolated peaks in FTF
Storing points...
Done
931 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.753 0.153 0.853 35.0307 4.10
2 0.478 0.754 0.113 34.4654 3.98
3 0.477 0.755 0.113 34.4653 3.98
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.030660
2 34.465384
3 34.465269
4 34.383894
5 33.898956
6 33.878842
7 33.521182
8 33.414830
9 33.349167
10 33.024406
11 32.957583
12 32.923574
13 32.677411
14 32.451554
15 32.393958
16 32.370112
17 31.907016
18 31.737296
19 31.724350
20 31.692571
21 31.445548
22 31.391471
23 31.351640
24 31.335007
25 31.252793
26 31.252659
27 31.137432
28 31.121177
29 31.108480
30 30.873425
31 30.664645
32 30.660042
33 30.623091
34 30.611650
35 30.606183
36 30.575352
37 30.554263
38 30.526614
39 30.516132
40 30.513880
41 30.502925
42 30.474010
43 30.443931
44 30.409220
45 30.359387
46 30.082916
47 30.067043
48 30.042846
49 30.038473
50 29.950807
51 29.936964
52 29.886899
53 29.840680
54 29.798865
55 29.794848
56 29.775202
57 29.767131
58 29.762168
59 29.751733
60 29.714900
61 29.667954
62 29.579293
63 29.563154
64 29.555281
65 29.524566
66 29.516078
67 29.403465
68 29.399685
69 29.380141
70 29.378489
71 29.377463
72 29.270532
73 29.224433
74 29.196048
75 29.179255
76 29.165551
77 29.134549
78 29.133513
79 29.124741
80 29.121506
81 29.106227
82 29.105512
83 29.026269
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 17 TRIAL #1 of 9
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 17 TRIAL #1 of 9
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.753 0.153 0.853 +26.60 4.10 0 1 35.03/ 35.03
2 2 0.478 0.754 0.113 +26.36 3.98 12 2 34.47/ 34.47
3 4 0.499 0.852 0.670 +25.40 3.96 6 1 34.38/ 34.38
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.599157 1
2 26.360310 2
3 25.395455 1
$$
SET #15 of 17 TRIAL #2 of 9
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8107
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.462 (4.69)
Highest Score (Z-score): 38.0019 (4.60)
Lowest Score (Z-score): -3.15298 (-4.19)
Finding symmetry equivalents...
Done
996 unique interpolated peaks in FTF
Storing points...
Done
996 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.370 0.082 0.009 38.2020 4.64
2 0.371 0.082 0.009 38.1631 4.63
3 0.808 0.462 0.438 36.7796 4.34
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.201984
2 38.163127
3 36.779568
4 35.092444
5 35.055746
6 34.841855
7 34.686852
8 34.262994
9 34.256653
10 34.069888
11 34.047917
12 34.042815
13 34.034195
14 33.798525
15 33.583691
16 33.502135
17 33.487699
18 33.265136
19 33.023326
20 32.977816
21 32.727829
22 32.611607
23 32.601298
24 32.480156
25 32.452793
26 32.241654
27 32.184668
28 32.181935
29 32.154732
30 32.150686
31 32.059790
32 31.819581
33 31.601120
34 31.567397
35 31.557937
36 31.526951
37 31.518206
38 31.256171
39 31.254584
40 31.149732
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 17 TRIAL #2 of 9
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 17 TRIAL #2 of 9
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.371 0.082 0.009 +28.86 4.63 0 2 38.16/ 38.20
2 3 0.808 0.462 0.438 +28.02 4.34 12 1 36.78/ 36.78
3 7 0.525 0.865 0.685 +25.34 3.89 11 1 34.69/ 34.69
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.860854 2
2 28.019669 1
3 25.344141 1
$$
SET #15 of 17 TRIAL #3 of 9
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4435
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5962 (4.62)
Highest Score (Z-score): 37.0515 (4.43)
Lowest Score (Z-score): -3.52946 (-4.36)
Finding symmetry equivalents...
Done
1182 unique interpolated peaks in FTF
Storing points...
Done
1182 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.827 0.213 0.223 37.2277 4.47
2 0.154 0.920 0.991 35.7374 4.14
3 0.163 0.932 0.994 35.4764 4.09
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.227705
2 35.737353
3 35.476399
4 35.115850
5 35.096531
6 34.707624
7 33.675048
8 33.644511
9 33.109620
10 32.912230
11 32.885602
12 32.867003
13 32.644395
14 32.405630
15 32.381304
16 32.177463
17 32.137896
18 31.938794
19 31.933039
20 31.925126
21 31.909717
22 31.627519
23 31.476769
24 31.475604
25 31.449422
26 31.438188
27 31.249126
28 31.223116
29 31.214290
30 31.214043
31 31.207052
32 31.075256
33 31.062041
34 30.991045
35 30.962725
36 30.642311
37 30.625052
38 30.597673
39 30.594428
40 30.555202
41 30.553735
42 30.523622
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 17 TRIAL #3 of 9
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 17 TRIAL #3 of 9
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.827 0.213 0.223 +28.57 4.47 0 1 37.23/ 37.23
2 5 0.636 0.579 0.832 +26.19 4.00 14 2 35.10/ 35.12
3 2 0.154 0.920 0.991 +26.01 4.14 12 3 35.74/ 35.74
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.571868 1
2 26.194013 2
3 26.006138 3
$$
SET #15 of 17 TRIAL #4 of 9
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6617
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4723 (4.52)
Highest Score (Z-score): 35.5848 (4.23)
Lowest Score (Z-score): -2.1276 (-4.11)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.761 0.158 0.853 35.6948 4.25
2 0.761 0.159 0.854 35.6855 4.25
3 0.475 0.754 0.110 33.6392 3.80
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.694804
2 35.685484
3 33.639236
4 33.577276
5 33.556212
6 32.750376
7 32.732669
8 32.688018
9 32.526239
10 32.426535
11 32.400612
12 32.381418
13 32.348076
14 32.339017
15 32.240727
16 32.073668
17 32.056661
18 32.003023
19 31.723996
20 31.687124
21 31.597748
22 31.566838
23 31.553864
24 31.501433
25 31.499675
26 31.445307
27 31.307438
28 31.201918
29 31.111395
30 31.075717
31 31.054920
32 31.035562
33 31.033185
34 31.032407
35 31.001071
36 30.999829
37 30.992120
38 30.985548
39 30.955025
40 30.885624
41 30.750879
42 30.741725
43 30.692035
44 30.677172
45 30.670683
46 30.627340
47 30.502677
48 30.432532
49 30.418754
50 30.403809
51 30.403078
52 30.329411
53 30.258643
54 30.201927
55 30.173914
56 30.097083
57 30.047649
58 30.021206
59 29.980604
60 29.950033
61 29.850792
62 29.819702
63 29.818440
64 29.814081
65 29.758005
66 29.757267
67 29.756993
68 29.739032
69 29.643928
70 29.638911
71 29.622482
72 29.611344
73 29.607607
74 29.597758
75 29.571272
76 29.552518
77 29.542430
78 29.478907
79 29.456828
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 17 TRIAL #4 of 9
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 17 TRIAL #4 of 9
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.761 0.159 0.854 +27.17 4.25 0 2 35.69/ 35.69
2 3 0.475 0.754 0.110 +25.42 3.80 12 1 33.64/ 33.64
3 5 0.803 0.353 0.102 +25.38 3.78 7 1 33.56/ 33.56
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.172778 2
2 25.423716 1
3 25.377841 1
$$
SET #15 of 17 TRIAL #5 of 9
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4675
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1069 (4.62)
Highest Score (Z-score): 35.8919 (4.28)
Lowest Score (Z-score): -3.76948 (-4.30)
Finding symmetry equivalents...
Done
1156 unique interpolated peaks in FTF
Storing points...
Done
1156 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.162 0.933 0.003 35.9278 4.29
2 0.161 0.932 0.002 35.9125 4.29
3 0.164 0.935 0.004 35.8404 4.27
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.927758
2 35.912477
3 35.840424
4 35.480714
5 34.718044
6 34.717693
7 34.321020
8 34.285753
9 34.134322
10 33.618165
11 33.236996
12 33.234223
13 33.223997
14 31.915057
15 31.817354
16 31.809506
17 31.625658
18 31.605472
19 31.493974
20 31.485758
21 31.285788
22 31.284255
23 31.281792
24 31.267658
25 31.125805
26 31.077848
27 30.973458
28 30.938446
29 30.937579
30 30.937340
31 30.916479
32 30.718091
33 30.692060
34 30.620006
35 30.612142
36 30.598726
37 30.590357
38 30.576461
39 30.559644
40 30.557346
41 30.460974
42 30.413961
43 30.410000
44 30.406301
45 30.391184
46 30.266623
47 30.160528
48 30.147238
49 30.143014
50 30.127271
51 30.046402
52 29.938270
53 29.921882
54 29.896472
55 29.821260
56 29.772512
57 29.771794
58 29.747647
59 29.742858
60 29.740097
61 29.714364
62 29.707778
63 29.611389
64 29.590155
65 29.516048
66 29.491826
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 17 TRIAL #5 of 9
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 17 TRIAL #5 of 9
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.828 0.221 0.223 +27.07 4.19 0 1 35.48/ 35.48
2 3 0.164 0.935 0.004 +26.84 4.27 12 3 35.84/ 35.93
3 6 0.049 0.841 0.996 +25.04 4.03 12 3 34.72/ 34.72
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.066298 1
2 26.839388 3
3 25.040977 3
$$
SET #15 of 17 TRIAL #6 of 9
---------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.61
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1058 (4.63)
Highest Score (Z-score): 35.9613 (4.29)
Lowest Score (Z-score): -4.6527 (-4.48)
Finding symmetry equivalents...
Done
1084 unique interpolated peaks in FTF
Storing points...
Done
1084 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.841 0.219 0.225 36.1464 4.33
2 0.058 0.847 0.003 35.1971 4.12
3 0.059 0.847 0.003 35.1812 4.12
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.146352
2 35.197137
3 35.181182
4 34.024395
5 33.748360
6 33.689384
7 33.510708
8 33.481241
9 33.288762
10 33.237818
11 32.976078
12 32.932797
13 32.848130
14 32.524177
15 32.519423
16 32.120865
17 32.036076
18 31.614022
19 31.613383
20 31.605407
21 31.598779
22 31.551176
23 31.304675
24 31.278873
25 31.029813
26 31.027676
27 30.913650
28 30.846243
29 30.830113
30 30.824465
31 30.799003
32 30.769366
33 30.462824
34 30.443612
35 30.393101
36 30.313939
37 30.233566
38 30.218527
39 30.206908
40 30.185054
41 30.183419
42 30.174536
43 30.113041
44 30.099160
45 30.047503
46 30.025522
47 29.830913
48 29.828778
49 29.826108
50 29.824142
51 29.812958
52 29.725374
53 29.715049
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 17 TRIAL #6 of 9
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 17 TRIAL #6 of 9
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.841 0.219 0.225 +27.56 4.33 0 1 36.15/ 36.15
2 2 0.058 0.847 0.003 +25.49 4.12 12 2 35.20/ 35.20
3 6 0.144 0.903 0.994 +25.23 3.80 12 6 33.69/ 34.02
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.558361 1
2 25.493171 2
3 25.228870 6
$$
SET #15 of 17 TRIAL #7 of 9
---------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8874
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1726 (4.54)
Highest Score (Z-score): 35.2554 (4.43)
Lowest Score (Z-score): -4.98906 (-4.45)
Finding symmetry equivalents...
Done
923 unique interpolated peaks in FTF
Storing points...
Done
923 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.489 0.838 0.672 35.3952 4.46
2 0.223 0.465 0.963 33.7825 4.10
3 0.779 0.473 0.003 33.5132 4.04
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.395208
2 33.782462
3 33.513214
4 31.789974
5 31.768016
6 31.634926
7 31.539869
8 31.499811
9 31.342297
10 31.328668
11 31.279327
12 31.270267
13 31.180458
14 31.178127
15 31.036029
16 30.997819
17 30.813594
18 30.544845
19 30.506191
20 30.503175
21 30.392354
22 30.274116
23 30.192607
24 30.150874
25 30.144378
26 29.870266
27 29.822974
28 29.748877
29 29.730134
30 29.549434
31 29.546809
32 29.543115
33 29.480463
34 29.304238
35 29.275230
36 29.224450
37 29.217152
38 29.203288
39 29.161278
40 29.138857
41 29.095709
42 29.055931
43 29.039636
44 28.907520
45 28.905606
46 28.901632
47 28.871184
48 28.865357
49 28.829823
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 17 TRIAL #7 of 9
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 17 TRIAL #7 of 9
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.489 0.838 0.672 +26.72 4.46 0 1 35.40/ 35.40
2 3 0.779 0.473 0.003 +25.58 4.04 12 1 33.51/ 33.51
3 2 0.223 0.465 0.963 +25.00 4.10 12 1 33.78/ 33.78
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.722869 1
2 25.581998 1
3 24.997676 1
$$
SET #15 of 17 TRIAL #8 of 9
---------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6764
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6734 (4.49)
Highest Score (Z-score): 33.3138 (4.15)
Lowest Score (Z-score): -7.61138 (-4.96)
Finding symmetry equivalents...
Done
931 unique interpolated peaks in FTF
Storing points...
Done
931 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 88 sites over 67.5% of top
88 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.485 0.845 0.669 33.3408 4.16
2 0.485 0.845 0.669 33.3223 4.15
3 0.751 0.160 0.860 33.0051 4.08
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.340839
2 33.322348
3 33.005100
4 32.974717
5 32.402687
6 32.005497
7 31.903564
8 31.467557
9 31.342529
10 31.123354
11 30.624994
12 30.598094
13 29.947756
14 29.938421
15 29.773214
16 29.720099
17 29.699574
18 29.691828
19 29.477059
20 29.371681
21 29.194701
22 29.172396
23 29.171170
24 29.087750
25 29.086097
26 29.079003
27 29.077105
28 28.916906
29 28.868199
30 28.859380
31 28.789782
32 28.781972
33 28.681417
34 28.646198
35 28.643496
36 28.627048
37 28.604234
38 28.603402
39 28.546288
40 28.538727
41 28.469466
42 28.441487
43 28.249542
44 28.225273
45 28.220377
46 28.144201
47 28.122848
48 28.065984
49 28.063568
50 27.924748
51 27.921614
52 27.910705
53 27.853479
54 27.826515
55 27.822094
56 27.745970
57 27.725406
58 27.715436
59 27.706091
60 27.705721
61 27.705560
62 27.699130
63 27.656376
64 27.632537
65 27.621091
66 27.572993
67 27.545905
68 27.518879
69 27.514598
70 27.469321
71 27.453748
72 27.441039
73 27.428360
74 27.425617
75 27.408499
76 27.390637
77 27.384316
78 27.374255
79 27.374227
80 27.358917
81 27.354594
82 27.351314
83 27.321845
84 27.315839
85 27.309737
86 27.307934
87 27.302155
88 27.281213
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 17 TRIAL #8 of 9
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 17 TRIAL #8 of 9
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.751 0.160 0.860 +25.02 4.08 0 2 33.01/ 33.01
2 2 0.485 0.845 0.669 +24.77 4.15 7 2 33.32/ 33.34
3 6 0.530 0.940 0.868 +24.45 3.86 5 1 32.01/ 32.01
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.020114 2
2 24.771728 2
3 24.451887 1
$$
SET #15 of 17 TRIAL #9 of 9
---------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0589
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3892 (4.68)
Highest Score (Z-score): 34.4441 (4.29)
Lowest Score (Z-score): -4.33605 (-4.00)
Finding symmetry equivalents...
Done
1217 unique interpolated peaks in FTF
Storing points...
Done
1217 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.049 0.843 0.995 34.5956 4.32
2 0.049 0.844 0.995 34.5820 4.32
3 0.048 0.842 0.994 34.5237 4.31
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.595633
2 34.582017
3 34.523710
4 33.587738
5 33.360205
6 33.020501
7 33.005495
8 32.904975
9 32.704949
10 32.684221
11 32.541607
12 32.432021
13 31.921653
14 31.914725
15 31.907430
16 31.640380
17 31.343724
18 31.295565
19 31.077361
20 30.773306
21 30.659338
22 30.653744
23 30.652805
24 30.633591
25 30.624259
26 30.563059
27 30.550458
28 30.547698
29 30.252469
30 30.166819
31 29.961197
32 29.888064
33 29.809762
34 29.602270
35 29.571592
36 29.536974
37 29.521124
38 29.498276
39 29.490390
40 29.472382
41 29.398390
42 29.165558
43 28.987572
44 28.923606
45 28.722665
46 28.689376
47 28.660181
48 28.649667
49 28.625423
50 28.473664
51 28.457403
52 28.296114
53 28.266598
54 28.193293
55 28.083792
56 28.068155
57 28.066986
58 28.055751
59 28.045648
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 17 TRIAL #9 of 9
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 17 TRIAL #9 of 9
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.048 0.842 0.994 +25.00 4.31 0 4 34.52/ 34.60
2 10 0.826 0.224 0.222 +24.46 3.91 12 2 32.68/ 32.70
3 12 0.884 0.199 0.924 +24.19 3.86 10 1 32.43/ 32.43
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.995643 4
2 24.462148 2
3 24.185280 1
$$
------------------------------
TRANSLATION FUNCTION #16 OF 17
------------------------------
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Set #16: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
This TF set has 4 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 91.9 110.2 136.6 autoMR
3 269.9 71.6 319.6 autoMR
4 267.4 74.6 315.5 autoMR
SET #16 of 17 TRIAL #1 of 4
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1615
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7903 (4.69)
Highest Score (Z-score): 35.9734 (4.31)
Lowest Score (Z-score): -3.57677 (-4.13)
Finding symmetry equivalents...
Done
962 unique interpolated peaks in FTF
Storing points...
Done
962 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.738 0.416 0.966 36.1830 4.35
2 0.285 0.994 0.003 34.3025 3.95
3 0.505 0.923 0.969 33.3132 3.74
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.182991
2 34.302495
3 33.313181
4 32.954830
5 32.912127
6 32.438038
7 32.383203
8 32.353572
9 32.284129
10 32.257907
11 32.017324
12 32.011202
13 31.912658
14 31.755302
15 31.729867
16 31.698721
17 31.676938
18 31.523638
19 31.377852
20 31.352385
21 31.147487
22 31.115272
23 31.106909
24 30.968738
25 30.940389
26 30.888566
27 30.851142
28 30.823697
29 30.804512
30 30.701037
31 30.692097
32 30.666935
33 30.604402
34 30.533866
35 30.525082
36 30.506956
37 30.451769
38 30.441826
39 30.377888
40 30.352245
41 30.309865
42 30.292293
43 30.256404
44 30.207342
45 30.035570
46 29.981031
47 29.978935
48 29.935532
49 29.859249
50 29.849712
51 29.804866
52 29.795904
53 29.764423
54 29.748223
55 29.710803
56 29.653855
57 29.639148
58 29.588037
59 29.565583
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 17 TRIAL #1 of 4
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 17 TRIAL #1 of 4
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.738 0.416 0.966 +25.50 4.35 0 1 36.18/ 36.18
2 2 0.285 0.994 0.003 +24.55 3.95 10 1 34.30/ 34.30
3 5 0.943 0.617 0.970 +23.74 3.65 4 1 32.91/ 32.91
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.497550 1
2 24.546536 1
3 23.738518 1
$$
SET #16 of 17 TRIAL #2 of 4
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8057
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9015 (4.88)
Highest Score (Z-score): 40.7617 (5.29)
Lowest Score (Z-score): -4.64314 (-4.00)
Finding symmetry equivalents...
Done
881 unique interpolated peaks in FTF
Storing points...
Done
881 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.437 0.012 0.953 41.0392 5.35
2 0.438 0.014 0.953 41.0301 5.35
3 0.438 0.013 0.953 41.0116 5.35
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.039225
2 41.030055
3 41.011555
4 40.540502
5 34.718820
6 34.703808
7 34.229320
8 34.169073
9 33.777809
10 33.553919
11 33.502686
12 33.385511
13 33.172231
14 33.145713
15 33.031930
16 32.996036
17 32.845883
18 32.821408
19 32.789389
20 32.765190
21 32.746265
22 32.587871
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 17 TRIAL #2 of 4
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 17 TRIAL #2 of 4
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.438 0.014 0.953 +29.37 5.35 0 4 41.03/ 41.04
2 7 0.426 0.769 0.882 +25.08 3.96 5 2 34.23/ 34.23
3 9 0.442 0.730 0.832 +24.32 3.86 6 1 33.78/ 33.78
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.373864 4
2 25.076957 2
3 24.323132 1
$$
SET #16 of 17 TRIAL #3 of 4
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2877
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1978 (4.71)
Highest Score (Z-score): 33.9341 (3.98)
Lowest Score (Z-score): -4.82774 (-4.25)
Finding symmetry equivalents...
Done
963 unique interpolated peaks in FTF
Storing points...
Done
963 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 105 sites over 67.5% of top
105 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.735 0.402 0.965 33.9740 3.98
2 0.041 0.268 0.692 33.5547 3.90
3 0.040 0.267 0.691 33.5359 3.89
#SITES = 105: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.973995
2 33.554650
3 33.535906
4 33.510585
5 33.505619
6 33.387157
7 33.365152
8 33.338157
9 32.632960
10 32.615949
11 32.607508
12 32.392112
13 32.362380
14 32.245391
15 32.028802
16 31.948141
17 31.837306
18 31.765264
19 31.512998
20 31.477817
21 31.418697
22 31.352274
23 31.351149
24 31.310044
25 31.181771
26 31.175490
27 31.029210
28 30.975056
29 30.950370
30 30.825831
31 30.791053
32 30.630968
33 30.604875
34 30.561680
35 30.451970
36 30.376859
37 30.316175
38 30.308684
39 30.293589
40 30.207411
41 30.158838
42 30.127716
43 30.123596
44 30.023011
45 29.929398
46 29.925450
47 29.913901
48 29.846268
49 29.843532
50 29.840068
51 29.711342
52 29.709590
53 29.696703
54 29.693782
55 29.686796
56 29.634163
57 29.606800
58 29.598307
59 29.572530
60 29.571731
61 29.488595
62 29.479094
63 29.402379
64 29.287731
65 29.225397
66 29.190514
67 29.161899
68 29.150054
69 29.073853
70 29.048046
71 29.038122
72 28.955700
73 28.935132
74 28.917595
75 28.875544
76 28.855952
77 28.811498
78 28.767450
79 28.685631
80 28.678649
81 28.673002
82 28.669828
83 28.660590
84 28.656557
85 28.613420
86 28.610185
87 28.531611
88 28.504842
89 28.497931
90 28.460714
91 28.408709
92 28.406580
93 28.364115
94 28.343647
95 28.297941
96 28.255412
97 28.217783
98 28.150353
99 28.141274
100 28.132805
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 17 TRIAL #3 of 4
0% 100%
|==| DONE
Top 105 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 17 TRIAL #3 of 4
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.040 0.267 0.691 +25.09 3.89 0 3 33.54/ 33.55
2 8 0.935 0.628 0.971 +24.66 3.85 11 2 33.34/ 33.37
3 4 0.283 0.993 0.002 +23.91 3.89 13 2 33.51/ 33.51
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.088618 3
2 24.655409 2
3 23.908261 2
$$
SET #16 of 17 TRIAL #4 of 4
---------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4476
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0316 (4.73)
Highest Score (Z-score): 36.747 (4.59)
Lowest Score (Z-score): -3.53793 (-3.92)
Finding symmetry equivalents...
Done
988 unique interpolated peaks in FTF
Storing points...
Done
988 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.734 0.410 0.969 36.8681 4.62
2 0.509 0.918 0.968 36.4007 4.52
3 0.231 0.415 0.967 33.3480 3.87
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.868098
2 36.400657
3 33.347952
4 32.443848
5 32.441027
6 32.381385
7 32.355292
8 32.214044
9 32.121540
10 32.074940
11 32.059944
12 32.053019
13 31.925298
14 31.622236
15 31.582478
16 31.575355
17 31.495951
18 31.473922
19 31.457976
20 31.253009
21 31.246635
22 31.237951
23 31.203889
24 31.199631
25 31.154092
26 31.123025
27 31.122640
28 30.860100
29 30.514206
30 30.498463
31 30.495386
32 30.489338
33 30.468371
34 30.467976
35 30.451292
36 30.311378
37 30.305790
38 30.265655
39 30.234486
40 30.232285
41 30.219751
42 30.217080
43 30.205921
44 30.156166
45 30.093967
46 30.001732
47 29.900341
48 29.900245
49 29.856912
50 29.835098
51 29.788675
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 17 TRIAL #4 of 4
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 17 TRIAL #4 of 4
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.734 0.410 0.969 +26.72 4.62 0 1 36.87/ 36.87
2 2 0.509 0.918 0.968 +25.86 4.52 9 1 36.40/ 36.40
3 12 0.710 0.751 0.654 +23.42 3.60 12 2 32.05/ 32.06
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.720029 1
2 25.862968 1
3 23.422687 2
$$
------------------------------
TRANSLATION FUNCTION #17 OF 17
------------------------------
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Set #17: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
This TF set has 2 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 90.9 107.3 140.7 autoMR
SET #17 of 17 TRIAL #1 of 2
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8353
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9451 (4.84)
Highest Score (Z-score): 37.8225 (4.73)
Lowest Score (Z-score): -9.10174 (-4.97)
Finding symmetry equivalents...
Done
998 unique interpolated peaks in FTF
Storing points...
Done
998 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.696 0.537 0.083 37.9819 4.76
2 0.388 0.746 0.026 32.9805 3.73
3 0.435 0.560 0.995 32.8971 3.71
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.981872
2 32.980460
3 32.897091
4 32.879360
5 32.547303
6 32.195187
7 32.167299
8 32.124632
9 31.655645
10 31.369441
11 31.329971
12 30.909820
13 30.875146
14 30.812656
15 30.571846
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 17 TRIAL #1 of 2
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 17 TRIAL #1 of 2
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.696 0.537 0.083 +28.98 4.76 0 1 37.98/ 37.98
2 5 0.726 0.337 0.993 +24.37 3.64 5 1 32.55/ 32.55
3 2 0.388 0.746 0.026 +24.15 3.73 10 1 32.98/ 32.98
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.975590 1
2 24.373212 1
3 24.148117 1
$$
SET #17 of 17 TRIAL #2 of 2
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5918
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5182 (4.69)
Highest Score (Z-score): 36.6115 (4.71)
Lowest Score (Z-score): -7.14766 (-4.62)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.688 0.543 0.084 36.7184 4.74
2 0.445 0.564 0.005 34.5309 4.27
3 0.444 0.563 0.005 34.5192 4.27
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.718435
2 34.530864
3 34.519179
4 31.873436
5 31.821030
6 30.923222
7 30.693737
8 30.675558
9 30.675124
10 30.344494
11 30.344074
12 30.335642
13 30.211138
14 30.175996
15 30.028423
16 29.966646
17 29.963777
18 29.757962
19 29.752152
20 29.552783
$$
Scoring 2 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 17 TRIAL #2 of 2
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 17 TRIAL #2 of 2
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.688 0.543 0.084 +27.98 4.74 0 1 36.72/ 36.72
2 3 0.444 0.563 0.005 +25.53 4.27 6 2 34.52/ 34.53
3 4 0.177 0.536 0.740 +23.36 3.70 13 2 31.87/ 31.87
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.975829 1
2 25.533096 2
3 23.362586 2
$$
Translation Function Table
--------------------------
SET ROT Top (Z) Second (Z) Third (Z) Ensemble SpaceGroup
1 1 30.7 4.40 30.0 4.35 29.6 4.24 autoMR P 1
1 2 26.4 3.94 26.2 3.72 26.0 3.46 autoMR P 1
1 3 33.0 5.09 30.6 4.43 30.5 4.56 autoMR P 1
1 4 29.0 4.06 27.9 4.05 27.2 3.86 autoMR P 1
1 5 24.4 3.46 24.4 3.61 24.1 3.57 autoMR P 1
1 6 32.2 5.20 29.1 4.31 28.1 3.91 autoMR P 1
1 7 33.8 5.60 28.9 4.43 27.5 3.96 autoMR P 1
1 8 31.8 4.97 29.7 4.72 27.2 3.96 autoMR P 1
1 9 28.9 4.38 28.2 4.31 27.8 4.21 autoMR P 1
1 10 32.4 5.21 28.1 4.37 25.9 3.69 autoMR P 1
1 11 32.7 5.23 27.7 4.32 27.6 3.99 autoMR P 1
1 12 30.3 4.89 29.6 4.51 27.8 3.99 autoMR P 1
1 13 29.8 4.55 29.2 4.58 28.3 4.30 autoMR P 1
1 14 34.0 5.70 28.3 4.28 26.9 4.16 autoMR P 1
1 15 29.0 4.52 27.4 4.12 27.1 4.13 autoMR P 1
1 16 27.1 3.95 27.1 4.32 26.3 3.95 autoMR P 1
1 17 29.4 4.65 27.9 4.39 25.4 3.72 autoMR P 1
1 18 30.7 4.99 28.1 4.44 27.4 4.31 autoMR P 1
1 19 27.9 4.62 26.5 4.18 26.2 4.01 autoMR P 1
1 20 34.1 5.79 27.3 4.25 26.0 4.15 autoMR P 1
1 21 26.8 3.99 24.7 3.74 24.7 3.66 autoMR P 1
1 22 29.1 5.05 26.2 3.91 25.7 4.02 autoMR P 1
1 23 26.8 4.22 25.6 4.02 24.9 3.76 autoMR P 1
1 24 30.0 4.77 27.6 4.05 26.9 4.28 autoMR P 1
1 25 32.5 5.37 26.5 4.11 26.5 4.41 autoMR P 1
1 26 27.2 4.55 27.1 4.61 26.1 3.98 autoMR P 1
1 27 28.9 4.78 27.3 4.65 25.4 4.00 autoMR P 1
1 28 26.6 4.12 26.2 4.35 26.1 3.98 autoMR P 1
1 29 27.9 4.16 25.9 4.49 24.0 3.84 autoMR P 1
1 30 26.9 4.62 26.1 3.94 25.3 4.07 autoMR P 1
1 31 27.5 4.41 27.4 4.22 26.3 3.88 autoMR P 1
1 32 25.8 3.93 25.3 4.02 24.9 3.80 autoMR P 1
1 33 28.5 4.69 23.8 3.76 23.6 3.60 autoMR P 1
1 34 29.4 5.27 24.8 4.00 24.7 3.87 autoMR P 1
1 35 25.7 3.84 24.0 3.92 23.4 3.86 autoMR P 1
1 36 26.0 3.81 25.1 3.98 24.8 4.09 autoMR P 1
1 37 29.1 5.08 26.7 4.23 25.5 4.04 autoMR P 1
1 38 25.9 4.18 24.2 3.75 24.1 3.88 autoMR P 1
1 39 28.4 4.82 26.2 4.34 25.7 4.49 autoMR P 1
1 40 25.1 4.25 24.2 3.60 23.2 3.77 autoMR P 1
1 41 25.4 3.90 25.4 4.47 23.7 4.10 autoMR P 1
1 42 25.0 4.08 24.7 4.04 24.5 3.90 autoMR P 1
1 43 27.8 4.63 24.7 4.07 24.6 3.65 autoMR P 1
1 44 24.9 4.35 24.6 3.75 24.5 4.03 autoMR P 1
1 45 24.6 3.83 24.6 3.92 23.8 3.78 autoMR P 1
1 46 28.0 4.65 24.1 3.96 24.0 4.00 autoMR P 1
1 47 24.5 4.10 23.6 3.68 23.6 3.66 autoMR P 1
--- ---
2 1 31.0 4.26 30.8 4.17 30.3 4.11 autoMR P 1
2 2 29.7 4.24 28.6 3.85 28.4 3.89 autoMR P 1
2 3 29.9 4.19 29.0 3.96 29.0 3.98 autoMR P 1
2 4 28.7 4.05 27.6 3.88 27.1 3.58 autoMR P 1
2 5 27.7 3.93 27.4 3.87 26.6 3.64 autoMR P 1
2 6 27.5 3.82 27.0 3.81 27.0 3.93 autoMR P 1
2 7 31.9 5.05 30.8 4.58 28.4 4.26 autoMR P 1
2 8 28.2 4.27 27.7 3.83 27.1 4.04 autoMR P 1
2 9 28.9 4.19 28.1 4.21 26.4 3.76 autoMR P 1
2 10 26.9 3.77 26.8 3.92 26.7 3.81 autoMR P 1
2 11 28.6 4.38 28.4 4.21 27.1 4.02 autoMR P 1
2 12 28.6 4.25 28.5 4.34 26.7 3.79 autoMR P 1
2 13 29.2 4.55 25.5 3.73 25.4 3.47 autoMR P 1
2 14 31.3 4.88 28.6 4.37 28.2 4.26 autoMR P 1
2 15 27.0 3.93 26.7 3.97 26.0 3.81 autoMR P 1
2 16 28.5 4.31 27.5 4.37 27.1 4.12 autoMR P 1
2 17 29.2 4.77 26.8 3.86 26.5 4.03 autoMR P 1
2 18 26.8 4.16 26.4 3.77 26.4 3.97 autoMR P 1
2 19 31.1 4.82 29.5 4.66 29.2 4.51 autoMR P 1
2 20 27.3 4.20 26.7 3.99 26.2 4.03 autoMR P 1
2 21 24.9 3.63 24.8 3.68 24.8 3.68 autoMR P 1
2 22 28.1 4.45 26.4 3.87 25.3 3.76 autoMR P 1
2 23 26.5 4.16 26.2 3.93 25.5 3.80 autoMR P 1
2 24 27.0 4.13 26.2 4.13 24.8 3.63 autoMR P 1
2 25 28.2 4.69 26.4 4.08 25.0 3.87 autoMR P 1
2 26 26.8 4.10 26.5 4.20 25.2 3.95 autoMR P 1
2 27 27.3 4.51 26.8 4.14 25.1 3.76 autoMR P 1
--- ---
3 1 29.0 3.87 28.2 3.89 27.8 3.58 autoMR P 1
3 2 29.0 4.02 28.6 4.02 27.6 3.58 autoMR P 1
3 3 28.5 4.02 27.9 3.86 27.8 3.85 autoMR P 1
3 4 28.2 4.28 27.8 4.23 27.1 4.04 autoMR P 1
3 5 31.8 5.28 27.5 4.33 27.3 4.07 autoMR P 1
3 6 29.7 4.50 27.1 4.02 25.5 3.70 autoMR P 1
3 7 29.0 4.41 27.5 4.23 26.8 3.94 autoMR P 1
3 8 29.4 4.77 27.0 4.22 26.6 4.26 autoMR P 1
3 9 30.2 5.00 26.2 3.94 25.9 4.08 autoMR P 1
3 10 28.9 4.49 26.4 4.06 26.2 3.91 autoMR P 1
3 11 28.9 4.76 26.6 4.04 25.7 3.91 autoMR P 1
3 12 26.9 4.34 26.1 4.02 24.6 3.72 autoMR P 1
3 13 27.4 4.67 26.0 4.30 24.8 3.97 autoMR P 1
3 14 25.1 4.04 24.2 3.78 23.8 3.92 autoMR P 1
--- ---
4 1 27.8 3.99 27.5 3.93 26.6 3.62 autoMR P 1
4 2 31.4 4.81 29.6 4.71 27.9 4.13 autoMR P 1
4 3 26.9 4.05 26.1 3.95 25.5 3.66 autoMR P 1
4 4 32.1 5.33 27.7 4.29 26.5 4.06 autoMR P 1
4 5 27.6 4.15 26.6 4.04 26.3 3.99 autoMR P 1
4 6 30.2 4.99 27.6 4.37 26.6 4.26 autoMR P 1
4 7 26.7 4.16 26.0 3.74 25.8 3.87 autoMR P 1
4 8 28.0 4.49 25.6 4.12 25.5 3.99 autoMR P 1
4 9 30.7 5.17 27.3 4.21 25.6 4.04 autoMR P 1
4 10 28.1 4.77 26.6 4.08 24.8 3.93 autoMR P 1
4 11 26.1 4.41 25.6 4.04 25.3 4.13 autoMR P 1
4 12 29.1 5.00 25.6 4.01 24.9 3.95 autoMR P 1
4 13 27.9 4.64 24.7 3.89 24.0 3.81 autoMR P 1
4 14 27.9 4.48 25.5 4.23 25.4 4.23 autoMR P 1
4 15 31.3 5.47 25.9 4.09 23.3 3.83 autoMR P 1
4 16 26.0 4.04 25.8 4.18 25.3 4.03 autoMR P 1
4 17 27.1 4.47 26.1 4.25 25.4 4.13 autoMR P 1
4 18 27.7 4.79 25.7 4.40 24.4 4.13 autoMR P 1
4 19 28.1 5.13 27.1 4.53 26.0 4.34 autoMR P 1
4 20 28.8 5.04 24.6 3.99 23.5 3.88 autoMR P 1
4 21 26.7 4.41 24.5 3.90 24.0 3.70 autoMR P 1
4 22 28.4 4.75 27.4 4.43 25.1 3.97 autoMR P 1
4 23 25.7 4.23 24.1 4.19 24.0 4.05 autoMR P 1
--- ---
5 1 31.2 4.46 30.3 4.33 30.3 4.31 autoMR P 1
5 2 30.2 4.39 29.8 4.13 29.8 4.24 autoMR P 1
5 3 31.6 4.55 30.2 4.50 28.6 3.84 autoMR P 1
5 4 31.6 4.78 30.6 4.44 28.8 4.42 autoMR P 1
5 5 28.9 4.45 28.2 4.08 28.1 4.10 autoMR P 1
5 6 29.4 4.73 29.3 4.61 29.3 4.63 autoMR P 1
5 7 27.2 4.25 26.4 4.09 26.2 4.03 autoMR P 1
5 8 28.9 4.50 26.1 4.00 25.8 4.04 autoMR P 1
5 9 33.0 5.71 29.3 4.81 26.1 4.16 autoMR P 1
5 10 28.9 4.76 26.6 4.44 26.0 3.95 autoMR P 1
5 11 26.5 4.26 24.3 3.68 24.2 3.99 autoMR P 1
5 12 28.7 4.69 25.1 3.89 24.2 3.65 autoMR P 1
5 13 27.0 4.54 26.5 4.24 26.0 4.32 autoMR P 1
5 14 25.2 4.17 23.8 3.64 23.5 3.88 autoMR P 1
5 15 26.0 4.18 25.9 4.30 24.2 3.87 autoMR P 1
5 16 27.4 4.70 26.3 4.19 24.7 3.93 autoMR P 1
--- ---
6 1 28.3 4.10 27.8 4.05 27.4 3.80 autoMR P 1
6 2 27.1 4.26 26.9 4.20 26.7 3.81 autoMR P 1
6 3 28.7 4.22 27.3 4.05 26.3 3.66 autoMR P 1
6 4 29.8 4.65 27.0 4.04 25.8 3.56 autoMR P 1
6 5 29.3 4.67 27.2 4.10 26.5 3.86 autoMR P 1
6 6 30.2 4.80 26.9 4.27 25.9 4.04 autoMR P 1
6 7 30.9 5.05 27.2 4.28 27.0 4.17 autoMR P 1
6 8 26.4 4.42 26.1 3.74 25.5 4.06 autoMR P 1
6 9 28.0 4.53 27.2 4.36 27.1 4.25 autoMR P 1
6 10 27.4 4.28 27.1 4.12 25.7 4.00 autoMR P 1
6 11 30.1 4.91 25.9 4.09 25.5 3.96 autoMR P 1
6 12 28.0 4.37 25.0 4.15 24.1 4.06 autoMR P 1
6 13 27.6 4.54 25.0 3.98 24.4 3.79 autoMR P 1
6 14 26.3 4.11 25.1 4.28 24.7 3.89 autoMR P 1
6 15 31.3 5.47 27.2 4.49 24.1 3.73 autoMR P 1
6 16 28.9 5.35 27.3 4.64 25.5 4.20 autoMR P 1
6 17 27.2 4.57 25.0 3.95 24.4 3.84 autoMR P 1
6 18 24.6 3.96 24.3 3.80 24.2 3.82 autoMR P 1
6 19 27.6 4.78 25.7 4.28 25.0 4.01 autoMR P 1
6 20 27.0 4.52 25.1 3.98 24.8 4.06 autoMR P 1
6 21 27.5 4.51 26.5 4.35 26.2 4.27 autoMR P 1
6 22 27.1 4.53 24.3 3.98 23.2 3.76 autoMR P 1
6 23 26.5 4.52 24.7 4.14 23.6 3.89 autoMR P 1
6 24 25.6 4.14 25.0 4.05 23.7 3.98 autoMR P 1
6 25 26.4 4.92 26.2 4.48 23.7 3.85 autoMR P 1
--- ---
7 1 28.8 4.55 28.7 4.68 26.2 4.09 autoMR P 1
7 2 31.6 5.33 26.9 4.20 25.7 3.87 autoMR P 1
7 3 28.1 4.34 27.9 4.48 25.8 4.15 autoMR P 1
7 4 29.3 4.84 26.4 3.95 26.2 3.96 autoMR P 1
7 5 27.1 4.13 25.7 4.46 24.6 3.97 autoMR P 1
7 6 25.4 4.30 23.8 3.84 23.6 3.56 autoMR P 1
7 7 27.1 4.43 25.4 3.93 24.8 4.05 autoMR P 1
7 8 27.5 4.44 27.3 4.45 24.8 3.96 autoMR P 1
7 9 26.6 4.29 25.1 4.01 23.5 3.71 autoMR P 1
7 10 23.9 3.73 23.8 3.83 23.7 3.81 autoMR P 1
--- ---
8 1 29.1 4.45 28.5 4.32 26.2 3.93 autoMR P 1
8 2 30.9 4.77 29.5 4.61 28.6 4.45 autoMR P 1
8 3 27.0 3.97 26.6 4.30 26.4 3.99 autoMR P 1
8 4 30.0 4.69 27.0 4.12 26.9 4.13 autoMR P 1
8 5 26.2 4.31 25.5 4.05 24.0 3.76 autoMR P 1
8 6 26.3 4.29 26.0 4.02 23.9 3.60 autoMR P 1
8 7 28.8 5.27 27.9 4.68 26.1 4.30 autoMR P 1
8 8 26.7 4.50 25.4 4.04 25.3 4.17 autoMR P 1
8 9 27.2 4.56 26.0 4.26 25.2 4.16 autoMR P 1
8 10 28.7 5.40 27.0 4.64 25.8 4.06 autoMR P 1
--- ---
9 1 26.7 3.94 24.9 3.53 24.9 3.70 autoMR P 1
9 2 27.0 4.11 26.5 4.15 25.5 3.69 autoMR P 1
9 3 25.5 3.88 24.6 3.85 24.6 3.83 autoMR P 1
9 4 27.5 4.46 26.7 4.11 26.4 3.94 autoMR P 1
9 5 26.6 4.45 26.2 4.20 24.4 3.71 autoMR P 1
9 6 27.4 4.27 25.0 3.84 24.5 3.89 autoMR P 1
9 7 24.7 3.78 23.6 3.62 23.6 3.83 autoMR P 1
9 8 28.0 4.57 28.0 4.98 23.0 3.72 autoMR P 1
9 9 26.4 4.27 25.5 4.00 24.1 3.84 autoMR P 1
9 10 25.8 4.24 25.6 4.05 24.2 3.76 autoMR P 1
9 11 25.1 4.11 24.9 4.02 24.0 3.92 autoMR P 1
9 12 31.4 5.52 27.6 4.52 27.1 4.32 autoMR P 1
9 13 26.7 4.41 25.4 4.32 24.4 3.87 autoMR P 1
--- ---
10 1 33.1 5.12 29.5 4.19 29.3 4.38 autoMR P 1
10 2 28.6 4.35 28.5 4.25 27.7 4.06 autoMR P 1
10 3 27.6 4.10 27.6 4.20 27.2 4.04 autoMR P 1
10 4 27.0 4.05 26.2 3.91 26.1 4.21 autoMR P 1
10 5 27.7 4.66 27.1 4.31 26.5 4.16 autoMR P 1
10 6 27.7 4.42 26.5 4.17 25.6 4.11 autoMR P 1
10 7 27.9 4.49 26.5 4.24 25.8 3.97 autoMR P 1
10 8 27.0 4.56 26.0 4.13 24.9 3.94 autoMR P 1
10 9 27.1 4.39 25.3 3.93 24.8 3.99 autoMR P 1
10 10 32.2 5.45 26.6 4.34 26.2 4.20 autoMR P 1
10 11 26.2 4.28 25.9 4.04 25.2 4.01 autoMR P 1
10 12 26.1 4.23 25.4 4.06 25.3 4.17 autoMR P 1
--- ---
11 1 29.0 4.15 27.7 3.96 27.5 3.94 autoMR P 1
11 2 29.1 4.38 28.6 4.20 28.0 4.16 autoMR P 1
11 3 28.0 4.08 28.0 4.23 27.4 4.14 autoMR P 1
11 4 27.8 4.25 27.1 4.20 25.9 4.00 autoMR P 1
11 5 30.0 4.89 27.5 4.26 26.8 3.99 autoMR P 1
11 6 25.6 4.02 25.6 4.13 24.7 4.03 autoMR P 1
11 7 24.7 3.94 23.5 3.52 23.5 3.78 autoMR P 1
11 8 23.6 3.97 23.1 4.00 22.7 3.65 autoMR P 1
11 9 29.3 5.05 27.7 4.63 25.6 4.20 autoMR P 1
--- ---
12 1 29.2 4.15 28.5 4.16 28.2 4.12 autoMR P 1
12 2 29.5 4.59 29.0 4.54 28.5 4.35 autoMR P 1
12 3 27.9 4.06 26.9 3.86 26.7 3.96 autoMR P 1
12 4 30.0 4.78 28.8 4.38 28.6 4.43 autoMR P 1
12 5 27.1 3.90 26.7 3.88 26.3 3.87 autoMR P 1
12 6 28.9 4.86 26.7 4.25 25.5 3.85 autoMR P 1
12 7 26.2 4.20 25.0 3.80 24.4 3.69 autoMR P 1
12 8 28.7 4.75 25.8 4.05 25.1 4.01 autoMR P 1
--- ---
13 1 27.7 4.68 26.1 4.02 25.5 4.06 autoMR P 1
13 2 30.3 5.43 27.5 4.39 27.1 4.21 autoMR P 1
--- ---
14 1 29.7 5.23 27.0 4.34 26.0 3.87 autoMR P 1
14 2 26.8 4.17 26.8 4.27 26.0 3.97 autoMR P 1
14 3 26.2 4.13 25.6 4.06 25.6 4.00 autoMR P 1
14 4 26.7 4.27 26.3 4.40 25.4 4.05 autoMR P 1
14 5 28.8 5.22 26.9 4.30 24.6 3.84 autoMR P 1
--- ---
15 1 26.6 4.10 26.4 3.98 25.4 3.96 autoMR P 1
15 2 28.9 4.63 28.0 4.34 25.3 3.89 autoMR P 1
15 3 28.6 4.47 26.2 4.00 26.0 4.14 autoMR P 1
15 4 27.2 4.25 25.4 3.80 25.4 3.78 autoMR P 1
15 5 27.1 4.19 26.8 4.27 25.0 4.03 autoMR P 1
15 6 27.6 4.33 25.5 4.12 25.2 3.80 autoMR P 1
15 7 26.7 4.46 25.6 4.04 25.0 4.10 autoMR P 1
15 8 25.0 4.08 24.8 4.15 24.5 3.86 autoMR P 1
15 9 25.0 4.31 24.5 3.91 24.2 3.86 autoMR P 1
--- ---
16 1 25.5 4.35 24.5 3.95 23.7 3.65 autoMR P 1
16 2 29.4 5.35 25.1 3.96 24.3 3.86 autoMR P 1
16 3 25.1 3.89 24.7 3.85 23.9 3.89 autoMR P 1
16 4 26.7 4.62 25.9 4.52 23.4 3.60 autoMR P 1
--- ---
17 1 29.0 4.76 24.4 3.64 24.1 3.73 autoMR P 1
17 2 28.0 4.74 25.5 4.27 23.4 3.70 autoMR P 1
--- ---
---------------
FINAL SELECTION
---------------
LLG will be used for purge, not FSS
Top TF = 34.1301
Top TFZ = 5.78524
Mean TF = 6.58339
Percent used for purge = 75%
Cutoff for acceptance = 27.2
TFZ used for final selection = 8
Number of solutions stored before final selection = 7233
Number of solutions stored (deleted) after final selection = 321 (6912)
$TABLE : Translation Function Component #2 (autoMR):
$GRAPHS
:TF Number vs LL-gain:AUTO:1,2: :TF Number vs Z-Score:AUTO:1,3:
$$
Number LLG Z-Score
$$ loggraph $$
1 34.13 5.79
2 33.98 5.70
3 33.79 5.60
4 33.07 5.12
5 33.04 5.09
6 32.96 5.71
7 32.67 5.23
8 32.50 5.37
9 32.38 5.21
10 32.17 5.45
11 32.16 5.20
12 32.06 5.33
13 31.92 5.05
14 31.84 4.97
15 31.84 5.28
16 31.64 5.33
17 31.61 4.78
18 31.59 4.55
19 31.36 4.81
20 31.36 5.52
21 31.33 4.88
22 31.33 5.47
23 31.32 5.47
24 31.21 4.46
25 31.05 4.82
26 31.04 4.26
27 30.89 5.05
28 30.87 4.77
29 30.82 4.17
30 30.81 4.58
31 30.70 4.40
32 30.68 5.17
33 30.67 4.99
34 30.62 4.43
35 30.55 4.44
36 30.51 4.56
37 30.33 4.89
38 30.31 5.43
39 30.31 4.33
40 30.27 4.11
41 30.26 4.31
42 30.23 4.80
43 30.21 4.50
44 30.17 5.00
45 30.17 4.99
46 30.16 4.39
47 30.06 4.91
48 30.04 4.78
49 30.02 4.69
50 29.98 4.89
51 29.97 4.77
52 29.95 4.35
53 29.95 4.19
54 29.82 4.13
55 29.79 4.65
56 29.79 4.24
57 29.77 4.55
58 29.75 4.24
59 29.74 4.50
60 29.74 5.23
61 29.68 4.72
62 29.64 4.51
63 29.62 4.24
64 29.59 4.71
65 29.53 4.66
66 29.53 4.61
67 29.51 3.82
68 29.49 4.59
69 29.48 3.95
70 29.47 4.19
71 29.45 4.65
72 29.43 4.73
73 29.37 5.27
74 29.37 5.35
75 29.36 4.77
76 29.33 5.05
77 29.32 4.61
78 29.32 4.38
79 29.30 3.86
80 29.29 4.63
81 29.29 4.67
82 29.28 4.84
83 29.26 4.81
84 29.23 4.58
85 29.23 4.15
86 29.22 4.77
87 29.18 4.51
88 29.15 4.55
89 29.14 3.99
90 29.14 5.00
91 29.14 4.31
92 29.13 5.05
93 29.11 4.38
94 29.08 4.38
95 29.07 4.45
96 29.05 5.08
97 29.05 4.52
98 29.02 4.02
99 29.02 4.41
100 29.00 3.96
101 28.99 4.06
102 28.98 4.76
103 28.97 4.15
104 28.97 3.98
105 28.97 3.87
106 28.96 4.54
107 28.95 5.35
108 28.94 4.86
109 28.94 4.38
110 28.93 4.76
111 28.92 4.50
112 28.91 4.78
113 28.89 4.45
114 28.89 4.19
115 28.88 4.49
116 28.87 3.72
117 28.87 4.76
118 28.86 4.63
119 28.85 4.43
120 28.84 5.27
121 28.84 4.55
122 28.79 4.38
123 28.78 4.42
124 28.77 5.04
125 28.76 3.92
126 28.75 5.22
127 28.72 5.40
128 28.71 4.68
129 28.68 4.69
130 28.68 4.05
131 28.66 3.69
132 28.66 4.22
133 28.66 4.75
134 28.64 3.64
135 28.64 4.35
136 28.64 4.37
137 28.63 3.66
138 28.62 3.84
139 28.62 4.20
140 28.62 4.38
141 28.60 4.25
142 28.57 4.02
143 28.57 4.45
144 28.57 4.47
145 28.57 4.43
146 28.56 3.85
147 28.56 4.15
148 28.55 4.32
149 28.52 4.18
150 28.52 4.16
151 28.50 4.34
152 28.50 3.87
153 28.49 3.85
154 28.49 4.25
155 28.48 4.35
156 28.46 4.69
157 28.46 3.43
158 28.45 4.02
159 28.45 4.31
160 28.45 3.97
161 28.44 3.93
162 28.44 4.26
163 28.43 3.98
164 28.42 4.21
165 28.41 3.89
166 28.40 4.75
167 28.36 3.90
168 28.35 4.82
169 28.34 4.00
170 28.33 4.28
171 28.31 4.30
172 28.29 4.10
173 28.25 3.92
174 28.25 4.08
175 28.23 4.31
176 28.22 4.28
177 28.21 4.26
178 28.20 3.89
179 28.20 4.27
180 28.20 3.98
181 28.17 4.69
182 28.15 4.12
183 28.15 4.21
184 28.13 4.10
185 28.11 4.77
186 28.10 4.45
187 28.08 5.13
188 28.08 3.42
189 28.07 4.44
190 28.07 3.91
191 28.06 4.37
192 28.06 4.34
193 28.02 3.62
194 28.02 4.34
195 28.02 4.65
196 28.02 4.08
197 28.01 4.49
198 28.01 4.57
199 28.01 4.16
200 28.00 4.98
201 27.98 4.74
202 27.96 4.23
203 27.96 4.37
204 27.95 4.53
205 27.94 4.64
206 27.94 4.06
207 27.93 4.13
208 27.92 4.16
209 27.92 4.39
210 27.92 4.68
211 27.91 3.86
212 27.91 4.49
213 27.90 3.62
214 27.90 4.05
215 27.89 4.48
216 27.88 4.48
217 27.87 4.62
218 27.87 3.65
219 27.86 3.87
220 27.85 3.85
221 27.84 4.05
222 27.83 3.58
223 27.82 3.99
224 27.81 4.25
225 27.81 4.23
226 27.79 3.84
227 27.79 4.21
228 27.79 3.99
229 27.78 4.63
230 27.78 3.66
231 27.78 3.83
232 27.76 3.80
233 27.74 4.10
234 27.74 3.49
235 27.74 4.06
236 27.72 4.29
237 27.71 3.93
238 27.71 4.32
239 27.70 4.00
240 27.69 4.79
241 27.69 4.68
242 27.68 4.66
243 27.68 3.83
244 27.68 3.63
245 27.67 4.63
246 27.67 3.95
247 27.66 3.96
248 27.65 3.55
249 27.65 4.42
250 27.65 3.88
251 27.65 3.57
252 27.64 4.05
253 27.63 4.10
254 27.62 4.20
255 27.62 4.52
256 27.60 3.58
257 27.60 4.78
258 27.58 3.75
259 27.58 4.15
260 27.57 4.37
261 27.57 3.96
262 27.57 3.89
263 27.57 4.54
264 27.56 3.43
265 27.56 4.33
266 27.56 3.99
267 27.56 3.78
268 27.54 3.62
269 27.54 4.23
270 27.54 4.41
271 27.53 4.26
272 27.53 4.39
273 27.53 4.37
274 27.52 3.68
275 27.52 4.51
276 27.51 3.67
277 27.51 4.46
278 27.51 3.94
279 27.51 3.82
280 27.50 4.33
281 27.50 3.93
282 27.49 3.66
283 27.49 4.44
284 27.49 3.82
285 27.49 3.96
286 27.47 3.52
287 27.45 3.81
288 27.44 4.22
289 27.43 3.78
290 27.42 4.12
291 27.42 4.14
292 27.41 4.06
293 27.40 4.67
294 27.40 4.28
295 27.39 4.31
296 27.39 3.73
297 27.37 3.80
298 27.37 3.87
299 27.36 4.27
300 27.36 4.70
301 27.36 3.61
302 27.36 3.85
303 27.35 4.43
304 27.35 3.65
305 27.34 4.36
306 27.34 4.25
307 27.34 4.07
308 27.33 4.65
309 27.31 3.62
310 27.30 4.64
311 27.30 4.05
312 27.30 4.51
313 27.30 4.23
314 27.29 4.21
315 27.29 3.85
316 27.29 4.13
317 27.28 4.20
318 27.27 3.62
319 27.27 3.66
320 27.26 4.45
321 27.25 4.10
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 0 hrs 41 mins 6.83 secs ( 2466.83 secs)
Finished: Sun Aug 25 22:00:53 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT PACKING ANALYSIS 2.5.4 ***
*************************************************************************************
Unit Cell: 20.85 20.91 27.06 102.40 95.33 119.62
-----------------
ENSEMBLE SYMMETRY
-----------------
Ensembling Parameters
Sequence Coverage 0.9
Sequence Identity 0.95
Minimum Rmsd 1
Angular Tolerance 0.035
Spatial Tolerance 0.5
Ensemble "autoMR" Point Group: 1
----------------------
STRUCTURES FOR PACKING
----------------------
Packing will be performed with "trace" atoms. which are C-alphas for protein, P
and selected N for nucleic acid
If there are no trace atoms in the molecule(s) all atoms will be used in the
packing test
If the trace length exceeds 1000 atoms then the molecule(s) will be sampled on a
hexagonal grid and the clash distance increased in proportion to the size of the
hexagonal grid sampling
When an ensemble consists of more than one structure, the structure with the
highest homology is selected for packing and the structure trimmed of loops that
diverge more than 3A from other atoms in the ensemble
Ensemble: autoMR
----------------
All atoms = 67
Structure with lowest rms =
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb (0.1)
Trace length = 5
Trace atoms clash if they are closer than 3.00 Angstroms
----------------
PACKING FUNCTION
----------------
There are 321 solutions to pack
Spreading calculation onto 16 threads.
Packing analysis
0% 100%
|======================| DONE
Packing Table
-------------
Solutions accepted if total number of clashes <= 5% of trace atoms
i.e. total number of clashes <= 0
AND if number of clashes <= 5% of trace atoms for each ensemble
i.e. autoMR: number of clashes <= 0
# # #Clash Packs SpaceGroup Annotation
1 1 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=5.8
2 2 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=5.7
3 3 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=5.6
4 4 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=5.1
5 5 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=5.1
6 6 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=5.7
7 7 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=5.2
8 8 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=5.4
9 9 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=5.2
10 10 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.0 TFZ=5.4
11 11 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=5.2
12 12 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=5.3
13 13 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=5.0
14 14 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=5.0
15 15 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=5.3
16 16 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=5.3
17 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=4.8
18 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=4.5
19 17 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.8
20 18 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=5.5
21 19 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.9
22 20 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=5.5
23 21 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.8 TFZ=5.5
24 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=4.5
25 22 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.8
26 23 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=4.3
27 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=5.1
28 24 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.8
29 25 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=4.2
30 26 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.6
31 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=4.4
32 27 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=5.2
33 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=5.0
34 28 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.4
35 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=4.4
36 29 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.6
37 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.9
38 30 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.2 TFZ=5.4
39 31 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=4.3
40 32 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=4.1
41 33 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=4.3
42 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=4.8
43 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=4.5
44 34 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=5.0
45 35 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=5.0
46 36 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.4
47 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.9 TFZ=4.9
48 37 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.8
49 38 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.7
50 39 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.3 TFZ=4.9
51 40 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.8
52 41 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=4.3
53 42 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.2
54 43 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.1
55 44 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.6
56 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.2
57 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.6
58 45 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=4.2
59 46 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.5
60 47 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=5.2
61 48 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.7
62 49 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.5
63 50 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=4.2
64 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.7
65 51 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.7
66 52 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.6
67 53 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.8
68 54 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.6
69 55 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.9
70 56 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.2
71 57 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.7
72 58 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.7
73 59 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=5.3
74 60 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.4 TFZ=5.3
75 61 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.8
76 62 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=5.0
77 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.6
78 63 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.4
79 64 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.9
80 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.6
81 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.7
82 65 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=4.8
83 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=4.8
84 66 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.6
85 67 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=4.2
86 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.8
87 68 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.5
88 69 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.6
89 70 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.0
90 71 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=5.0
91 72 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.3
92 73 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=5.0
93 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.4
94 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.4
95 74 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.2 TFZ=4.4
96 75 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=5.1
97 76 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.5
98 77 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.0
99 78 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.4
100 79 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.0
101 80 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=4.1
102 81 0 YES P 1 ... TFZ=* PAK=0 LLG=6 RFZ=4.4 TFZ=4.8
103 82 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=4.1
104 83 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.0
105 84 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.9
106 85 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.5
107 86 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=5.3
108 87 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.2 TFZ=4.9
109 88 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.4
110 89 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=4.8
111 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.5
112 90 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.8
113 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.4
114 91 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.2
115 92 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=4.5
116 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.7
117 93 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.8 TFZ=4.8
118 >1 NO P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.5 TFZ=4.6
119 94 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.4
120 95 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.8 TFZ=5.3
121 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.5
122 96 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.4
123 97 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=4.4
124 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=5.0
125 98 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.9
126 99 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.3 TFZ=5.2
127 100 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=5.4
128 101 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.7
129 102 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=4.7
130 103 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=4.1
131 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.7
132 104 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.2 TFZ=4.2
133 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.8
134 105 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.6
135 106 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.3
136 107 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.4
137 108 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.7
138 109 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=3.8
139 110 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.2
140 111 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.4
141 112 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.2
142 113 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.0
143 114 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.4
144 115 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.5 TFZ=4.5
145 116 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.4
146 117 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.8
147 118 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=4.1
148 119 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.2 TFZ=4.3
149 120 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.2
150 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=4.2
151 121 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.3
152 122 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.9
153 123 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.8
154 124 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.2
155 125 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.3
156 126 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.7
157 127 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.4
158 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.0
159 128 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.3
160 129 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=4.0
161 130 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=3.9
162 131 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.3
163 132 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=4.0
164 133 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.2
165 134 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.9
166 135 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.7
167 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=3.9
168 136 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.3 TFZ=4.8
169 137 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=4.0
170 138 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.3
171 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.3
172 139 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.4 TFZ=4.1
173 140 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.9
174 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.1
175 141 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.3
176 142 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.3
177 143 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.3
178 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.9
179 144 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.3
180 145 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.0
181 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.7
182 146 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=4.1
183 147 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.2
184 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.1
185 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=4.8
186 148 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.5
187 149 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=5.1
188 150 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.4
189 151 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.4
190 152 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=3.9
191 153 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.4
192 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.3
193 154 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.6
194 155 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.5 TFZ=4.3
195 156 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=4.6
196 157 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.1
197 158 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.5
198 159 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.0 TFZ=4.6
199 160 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.2
200 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.0 TFZ=5.0
201 161 0 YES P 1 ... TFZ=* PAK=0 LLG=6 RFZ=4.2 TFZ=4.7
202 162 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.2
203 163 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.9 TFZ=4.4
204 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=4.5
205 164 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.8 TFZ=4.6
206 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.1
207 165 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.1
208 166 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.2
209 167 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.4
210 168 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.8 TFZ=4.7
211 169 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.9
212 170 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.5
213 171 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.6
214 172 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=4.0
215 173 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.8 TFZ=4.5
216 174 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.5
217 175 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.6
218 176 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.7
219 177 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.9
220 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.8
221 178 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.4 TFZ=4.1
222 179 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
223 180 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.0
224 181 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.3 TFZ=4.2
225 182 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.2
226 183 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=3.8
227 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.2
228 184 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=4.0
229 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=4.6
230 185 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.7
231 186 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.8
232 187 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.8
233 188 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.1
234 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.5
235 189 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.1
236 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.3
237 190 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.9
238 191 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.3
239 192 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.0
240 193 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.8
241 194 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.2 TFZ=4.7
242 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.7
243 195 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=3.8
244 196 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.6
245 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=4.6
246 197 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.0
247 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=4.0
248 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.5
249 198 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.4
250 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.9
251 199 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.6
252 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.0
253 200 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.1
254 201 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.2
255 202 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=4.5
256 203 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
257 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.8
258 204 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.8
259 205 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.1
260 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.4
261 206 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.0
262 207 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=3.9
263 208 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.8 TFZ=4.5
264 209 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.4
265 210 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.5 TFZ=4.3
266 211 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.0
267 212 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.8
268 213 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
269 214 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.2
270 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.4
271 215 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.3 TFZ=4.3
272 216 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.2 TFZ=4.4
273 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.4
274 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.7
275 217 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.5
276 218 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.7
277 219 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.5
278 220 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=3.9
279 221 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=3.8
280 222 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.3
281 223 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=3.9
282 224 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.7
283 225 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.8 TFZ=4.4
284 226 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.8
285 227 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.0
286 228 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.5
287 229 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.8
288 230 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.2
289 231 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=3.8
290 232 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.1
291 233 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.1
292 234 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.1
293 235 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.7
294 236 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.9 TFZ=4.3
295 237 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.3
296 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.7
297 238 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.4 TFZ=3.8
298 239 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.9
299 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.0 TFZ=4.3
300 240 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.7
301 241 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
302 242 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=3.8
303 243 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.4
304 244 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.6
305 245 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.4
306 246 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.3
307 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.1
308 247 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.6
309 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
310 248 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.6
311 249 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.2 TFZ=4.0
312 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.5
313 250 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.2
314 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.2
315 251 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.9
316 252 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.1
317 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.2
318 253 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
319 254 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.7
320 255 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.8 TFZ=4.4
321 256 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.1
256 accepted of 321 solutions
------------
OUTPUT FILES
------------
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.2.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.sol
CPU Time: 0 days 0 hrs 41 mins 9.63 secs ( 2469.63 secs)
Finished: Sun Aug 25 22:00:53 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT REFINEMENT AND PHASING 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
-------------------------------
DATA FOR REFINEMENT AND PHASING
-------------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 0.90 25.69 (23679)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (23679)
- half number of centrics (0/2)
= -23679
With correction for SigF,
Wilson log(likelihood) = -23643.7
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1:
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #1 with respect to the real structure is 0.91
The input RmsD of model #2 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #2 with respect to the real structure is 0.91
The input RmsD of model #3 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #3 with respect to the real structure is 0.91
The input RmsD of model #4 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #4 with respect to the real structure is 0.91
The input RmsD of model #5 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #5 with respect to the real structure is 0.91
The input RmsD of model #6 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #6 with respect to the real structure is 0.91
The input RmsD of model #7 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #7 with respect to the real structure is 0.91
The input RmsD of model #8 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #8 with respect to the real structure is 0.91
The input RmsD of model #9 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #9 with respect to the real structure is 0.91
The input RmsD of model #10 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #10 with respect to the real structure is 0.91
The input RmsD of model #11 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #11 with respect to the real structure is 0.91
The input RmsD of model #12 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #12 with respect to the real structure is 0.91
The input RmsD of model #13 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #13 with respect to the real structure is 0.91
The input RmsD of model #14 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #14 with respect to the real structure is 0.91
The input RmsD of model #15 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #15 with respect to the real structure is 0.91
The input RmsD of model #16 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #16 with respect to the real structure is 0.91
The input RmsD of model #17 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #17 with respect to the real structure is 0.91
The input RmsD of model #18 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #18 with respect to the real structure is 0.91
The input RmsD of model #19 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #19 with respect to the real structure is 0.91
The input RmsD of model #20 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #20 with respect to the real structure is 0.91
The input RmsD of model #21 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #21 with respect to the real structure is 0.91
The input RmsD of model #22 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #22 with respect to the real structure is 0.91
The input RmsD of model #23 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #23 with respect to the real structure is 0.91
The input RmsD of model #24 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #24 with respect to the real structure is 0.91
The input RmsD of model #25 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #25 with respect to the real structure is 0.91
The input RmsD of model #26 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #26 with respect to the real structure is 0.91
The input RmsD of model #27 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #27 with respect to the real structure is 0.91
The input RmsD of model #28 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #28 with respect to the real structure is 0.91
The input RmsD of model #29 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #29 with respect to the real structure is 0.91
The input RmsD of model #30 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #30 with respect to the real structure is 0.91
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.007650
Final VRMS delta = 0.000000
RMSD upper limit(s): 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92
RMSD lower limit(s): 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91
Averages calculated from contents of pdb file(s)
Average molecular weight = 490.71
The unit cell for interpolation will be in a box equal to BOXSCALE times the
maximum extent of all the model
The extent of the model is: 14.6487 9.90943 8.27137
The boxscale is: 4
Unit Cell: 58.59 39.64 33.09 90.00 90.00 90.00
Resolution of Electron Density
The resolution will be extended so that interpolation can occur at the limit
The resolution limit for saved Ewald maps is 0.867168
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [ 0.720 -0.416 0.555]
[ 0.588 0.791 -0.170]
[-0.368 0.449 0.814]
Rotation (Euler): ( 342.970 35.490 50.631)
Translation: ( 0.119 -0.780 -0.329)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 240 160 128
Spreading calculation onto 16 threads.
Electron Density Calculation
0% 100%
|===============| DONE
Spreading calculation onto 16 threads.
Weighting Structure Factors
0% 100%
|=================| DONE
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (256 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 5.47 1 0.912 +0.000/+0.000 (0.912/0.912)
2 0.912 (0.912/0.912)
3 0.912 (0.912/0.912)
4 0.912 (0.912/0.912)
5 0.912 (0.912/0.912)
6 0.912 (0.912/0.912)
7 0.912 (0.912/0.912)
8 0.912 (0.912/0.912)
9 0.912 (0.912/0.912)
10 0.912 (0.912/0.912)
11 0.912 (0.912/0.912)
12 0.912 (0.912/0.912)
13 0.912 (0.912/0.912)
14 0.912 (0.912/0.912)
15 0.912 (0.912/0.912)
16 0.912 (0.912/0.912)
17 0.912 (0.912/0.912)
18 0.912 (0.912/0.912)
19 0.912 (0.912/0.912)
20 0.912 (0.912/0.912)
21 0.912 (0.912/0.912)
22 0.912 (0.912/0.912)
23 0.912 (0.912/0.912)
24 0.912 (0.912/0.912)
25 0.912 (0.912/0.912)
26 0.912 (0.912/0.912)
27 0.912 (0.912/0.912)
28 0.912 (0.912/0.912)
29 0.912 (0.912/0.912)
30 0.912 (0.912/0.912)
----------
REFINEMENT
----------
Protocol cycle #1 of 1
Refinement protocol for this macrocycle:
ROTATION : REFINE
TRANSLATION : REFINE
BFACTOR : REFINE
MODEL VRMS : FIX
MODEL SOLVENT : FIX
MAP CELL SCALE: FIX
LAST ONLY : TRUE
There are 256 solutions to refine
Spreading calculation onto 16 threads.
Refining solutions
0% 100%
|=================| DONE
REFINING SET # 1 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.7 92.4 145.2 FRAC -0.26 -0.09 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
34.478 35.162 0.684
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.7311 +1.0443 -0.9758 -0.0028 -0.0178 -0.0350 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 90.6 142.7 FRAC -0.26 -0.09 -0.01 BFAC 0.00
REFINING SET # 2 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 88.9 142.0 FRAC -0.26 -0.09 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
34.423 35.161 0.738
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.5206 +1.7915 -0.3786 +0.0481 -0.0294 -0.0486 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 90.6 142.7 FRAC -0.26 -0.09 -0.01 BFAC 0.00
REFINING SET # 3 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC -0.26 0.23 0.19 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.851 34.617 0.766
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2343 +2.0356 +3.0915 +0.0216 -0.0988 -0.0103 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.4 111.2 143.6 FRAC -0.26 0.23 0.19 BFAC 0.00
REFINING SET # 4 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.45 -0.13 -0.31 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.947 33.330 0.382
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.8996 +0.6544 -0.9266 -0.0042 -0.0208 -0.0314 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.0 112.2 137.2 FRAC -0.46 -0.13 -0.31 BFAC 0.00
REFINING SET # 5 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC 0.46 0.13 0.31 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.209 34.626 1.418
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.8503 +1.7679 -0.2468 -0.1221 +0.0001 -0.0401 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.3 318.7 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 6 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 112.4 150.1 FRAC 0.44 -0.08 -0.02 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.759 38.410 5.651
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4242 +6.6449 +2.1738 -0.1696 -0.0692 -0.0088 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.6 109.4 153.8 FRAC 0.43 -0.09 -0.02 BFAC 0.00
REFINING SET # 7 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 69.4 316.4 FRAC 0.45 0.13 0.31 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.700 34.626 1.926
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.1100 +5.0339 +1.6701 +0.0345 +0.0126 +0.0565 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.2 318.7 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 8 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.3 75.4 316.6 FRAC 0.45 0.13 0.31 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.535 34.625 2.090
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.6234 +2.5261 -1.3770 +0.0322 +0.0198 +0.0236 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.3 318.6 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 9 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 280.4 97.0 146.9 FRAC -0.24 -0.08 -0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.679 35.162 2.483
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -8.6037 -1.5582 +0.8323 -0.1735 -0.1347 -0.0222 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 90.6 142.7 FRAC -0.26 -0.09 -0.01 BFAC 0.00
REFINING SET # 10 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.7 113.1 132.4 FRAC -0.45 -0.14 -0.31 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.088 33.315 1.227
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6367 -0.1251 +4.1618 -0.1975 +0.1287 +0.0610 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.3 112.0 137.0 FRAC -0.46 -0.13 -0.31 BFAC 0.00
REFINING SET # 11 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 112.6 149.9 FRAC -0.26 0.23 0.20 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.158 34.540 2.382
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.4332 -0.6159 -3.4410 +0.0361 -0.0460 -0.0187 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.0 110.7 143.2 FRAC -0.26 0.23 0.19 BFAC 0.00
REFINING SET # 12 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 291.4 10.5 120.2 FRAC 0.46 0.10 0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.956 32.189 0.234
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4593 +0.3937 +0.0808 -0.0450 +0.0404 +0.0323 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 293.5 11.7 119.0 FRAC 0.46 0.10 0.04 BFAC 0.00
REFINING SET # 13 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC 0.56 0.30 -0.06 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.504 32.255 0.751
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.5784 +1.0329 +0.7370 +0.0176 +0.0311 +0.0016 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.2 113.8 318.0 FRAC 0.56 0.30 -0.06 BFAC 0.00
REFINING SET # 14 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.0 73.9 322.8 FRAC 0.47 0.14 0.31 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.743 34.625 2.882
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.4911 -2.4981 -4.3001 -0.1823 -0.0402 -0.0996 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.3 318.6 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 15 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.26 -0.24 -0.19 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.804 32.338 0.535
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.8913 +0.0190 +1.1467 -0.0418 -0.0052 -0.0273 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.5 111.0 138.8 FRAC 0.26 -0.24 -0.19 BFAC 0.00
REFINING SET # 16 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.5 83.6 133.1 FRAC -0.48 -0.11 -0.05 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.709 32.655 0.945
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5236 +2.0702 +1.6746 +0.0658 -0.0460 +0.0607 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.0 83.6 134.6 FRAC -0.48 -0.11 -0.04 BFAC 0.00
REFINING SET # 1 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.7 92.4 145.2 FRAC -0.26 -0.09 -0.00 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 34.478
#1 34.898 0.420 0.420
#2 34.963 0.485 0.065
#3 35.144 0.666 0.181
#4 35.158 0.680 0.014
#5 35.161 0.683 0.003
#6 35.162 0.684 0.001
#7 35.162 0.684 0.000
#8 35.162 0.684 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
34.478 35.162 0.684
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.7311 +1.0443 -0.9758 -0.0028 -0.0178 -0.0350 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 90.6 142.7 FRAC -0.26 -0.09 -0.01 BFAC 0.00
REFINING SET # 2 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 88.9 142.0 FRAC -0.26 -0.09 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 34.423
#1 35.076 0.653 0.653
#2 35.138 0.715 0.062
#3 35.157 0.734 0.019
#4 35.160 0.737 0.003
#5 35.161 0.738 0.001
#6 35.161 0.738 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
34.423 35.161 0.738
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.5206 +1.7915 -0.3786 +0.0481 -0.0294 -0.0486 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 90.6 142.7 FRAC -0.26 -0.09 -0.01 BFAC 0.00
REFINING SET # 3 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC -0.26 0.23 0.19 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 33.851
#1 34.438 0.587 0.587
#2 34.554 0.702 0.115
#3 34.566 0.715 0.012
#4 34.577 0.726 0.011
#5 34.582 0.731 0.005
#6 34.582 0.731 0.000
#7 34.593 0.742 0.011
#8 34.594 0.743 0.001
#9 34.606 0.755 0.012
#10 34.609 0.757 0.003
#11 34.616 0.765 0.007
#12 34.616 0.765 0.001
#13 34.617 0.766 0.000
#14 34.617 0.766 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.851 34.617 0.766
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2343 +2.0356 +3.0915 +0.0216 -0.0988 -0.0103 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.4 111.2 143.6 FRAC -0.26 0.23 0.19 BFAC 0.00
REFINING SET # 4 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.45 -0.13 -0.31 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.947
#1 33.194 0.246 0.246
#2 33.318 0.371 0.125
#3 33.329 0.381 0.011
#4 33.329 0.382 0.000
#5 33.329 0.382 0.000
#6 33.329 0.382 0.000
#7 33.330 0.382 0.000
#8 33.330 0.382 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.947 33.330 0.382
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.8996 +0.6544 -0.9266 -0.0042 -0.0208 -0.0314 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.0 112.2 137.2 FRAC -0.46 -0.13 -0.31 BFAC 0.00
REFINING SET # 5 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC 0.46 0.13 0.31 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 33.209
#1 34.289 1.080 1.080
#2 34.373 1.165 0.085
#3 34.559 1.351 0.186
#4 34.622 1.413 0.063
#5 34.625 1.416 0.003
#6 34.625 1.416 0.000
#7 34.625 1.417 0.000
#8 34.626 1.417 0.000
#9 34.626 1.417 0.000
#10 34.626 1.417 0.000
#11 34.626 1.418 0.000
#12 34.626 1.418 0.000
#13 34.626 1.418 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
33.209 34.626 1.418
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.8503 +1.7679 -0.2468 -0.1221 +0.0001 -0.0401 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.3 318.7 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 6 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 112.4 150.1 FRAC 0.44 -0.08 -0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.759
#1 37.838 5.079 5.079
#2 38.318 5.558 0.479
#3 38.392 5.633 0.075
#4 38.399 5.640 0.007
#5 38.401 5.642 0.002
#6 38.403 5.644 0.002
#7 38.406 5.646 0.003
#8 38.408 5.649 0.003
#9 38.410 5.650 0.001
#10 38.410 5.651 0.000
#11 38.410 5.651 0.000
#12 38.410 5.651 0.000
#13 38.410 5.651 0.000
#14 38.410 5.651 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.759 38.410 5.651
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4242 +6.6449 +2.1738 -0.1696 -0.0692 -0.0088 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.6 109.4 153.8 FRAC 0.43 -0.09 -0.02 BFAC 0.00
REFINING SET # 7 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 69.4 316.4 FRAC 0.45 0.13 0.31 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.700
#1 34.312 1.611 1.611
#2 34.446 1.746 0.134
#3 34.589 1.888 0.142
#4 34.613 1.912 0.024
#5 34.618 1.918 0.006
#6 34.622 1.921 0.003
#7 34.623 1.923 0.002
#8 34.624 1.924 0.001
#9 34.625 1.925 0.001
#10 34.625 1.925 0.001
#11 34.626 1.926 0.000
#12 34.626 1.926 0.000
#13 34.626 1.926 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.700 34.626 1.926
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.1100 +5.0339 +1.6701 +0.0345 +0.0126 +0.0565 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.2 318.7 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 8 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.3 75.4 316.6 FRAC 0.45 0.13 0.31 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.535
#1 34.176 1.641 1.641
#2 34.374 1.839 0.198
#3 34.467 1.932 0.093
#4 34.562 2.027 0.095
#5 34.580 2.045 0.017
#6 34.599 2.064 0.019
#7 34.612 2.077 0.013
#8 34.619 2.084 0.007
#9 34.622 2.087 0.003
#10 34.624 2.089 0.002
#11 34.624 2.089 0.000
#12 34.625 2.090 0.000
#13 34.625 2.090 0.000
#14 34.625 2.090 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.535 34.625 2.090
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.6234 +2.5261 -1.3770 +0.0322 +0.0198 +0.0236 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.3 318.6 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 9 OF 256
-----------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 280.4 97.0 146.9 FRAC -0.24 -0.08 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.679
#1 34.338 1.659 1.659
#2 35.041 2.362 0.703
#3 35.077 2.398 0.036
#4 35.150 2.471 0.073
#5 35.158 2.479 0.008
#6 35.161 2.482 0.003
#7 35.161 2.482 0.000
#8 35.162 2.483 0.001
#9 35.162 2.483 0.000
#10 35.162 2.483 0.000
#11 35.162 2.483 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.679 35.162 2.483
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -8.6037 -1.5582 +0.8323 -0.1735 -0.1347 -0.0222 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 90.6 142.7 FRAC -0.26 -0.09 -0.01 BFAC 0.00
REFINING SET # 10 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.7 113.1 132.4 FRAC -0.45 -0.14 -0.31 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.088
#1 32.754 0.667 0.667
#2 33.165 1.077 0.411
#3 33.281 1.194 0.117
#4 33.304 1.216 0.023
#5 33.314 1.226 0.010
#6 33.315 1.227 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.088 33.315 1.227
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6367 -0.1251 +4.1618 -0.1975 +0.1287 +0.0610 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.3 112.0 137.0 FRAC -0.46 -0.13 -0.31 BFAC 0.00
REFINING SET # 11 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 112.6 149.9 FRAC -0.26 0.23 0.20 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 32.158
#1 34.403 2.245 2.245
#2 34.434 2.276 0.031
#3 34.477 2.319 0.043
#4 34.529 2.371 0.052
#5 34.540 2.382 0.011
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
32.158 34.540 2.382
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.4332 -0.6159 -3.4410 +0.0361 -0.0460 -0.0187 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.0 110.7 143.2 FRAC -0.26 0.23 0.19 BFAC 0.00
REFINING SET # 12 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 291.4 10.5 120.2 FRAC 0.46 0.10 0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.956
#1 32.103 0.147 0.147
#2 32.162 0.206 0.059
#3 32.174 0.218 0.011
#4 32.182 0.226 0.008
#5 32.186 0.230 0.004
#6 32.188 0.232 0.002
#7 32.189 0.233 0.002
#8 32.189 0.234 0.000
#9 32.189 0.234 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.956 32.189 0.234
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4593 +0.3937 +0.0808 -0.0450 +0.0404 +0.0323 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 293.5 11.7 119.0 FRAC 0.46 0.10 0.04 BFAC 0.00
REFINING SET # 13 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC 0.56 0.30 -0.06 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.504
#1 31.941 0.438 0.438
#2 32.169 0.665 0.228
#3 32.217 0.713 0.048
#4 32.248 0.744 0.031
#5 32.252 0.749 0.004
#6 32.253 0.749 0.001
#7 32.254 0.750 0.001
#8 32.254 0.751 0.000
#9 32.254 0.751 0.000
#10 32.255 0.751 0.000
#11 32.255 0.751 0.000
#12 32.255 0.751 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.504 32.255 0.751
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.5784 +1.0329 +0.7370 +0.0176 +0.0311 +0.0016 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.2 113.8 318.0 FRAC 0.56 0.30 -0.06 BFAC 0.00
REFINING SET # 14 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.0 73.9 322.8 FRAC 0.47 0.14 0.31 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.743
#1 33.805 2.062 2.062
#2 34.183 2.440 0.378
#3 34.359 2.616 0.176
#4 34.526 2.783 0.167
#5 34.557 2.814 0.031
#6 34.566 2.823 0.008
#7 34.585 2.842 0.019
#8 34.602 2.860 0.017
#9 34.621 2.878 0.019
#10 34.623 2.881 0.002
#11 34.624 2.881 0.000
#12 34.624 2.881 0.000
#13 34.625 2.882 0.001
#14 34.625 2.882 0.000
#15 34.625 2.882 0.000
#16 34.625 2.882 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.743 34.625 2.882
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.4911 -2.4981 -4.3001 -0.1823 -0.0402 -0.0996 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.3 318.6 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 15 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.26 -0.24 -0.19 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.804
#1 32.159 0.355 0.355
#2 32.265 0.461 0.106
#3 32.325 0.521 0.060
#4 32.330 0.527 0.006
#5 32.334 0.531 0.004
#6 32.338 0.534 0.003
#7 32.338 0.534 0.000
#8 32.338 0.534 0.000
#9 32.338 0.534 0.000
#10 32.338 0.535 0.000
#11 32.338 0.535 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.804 32.338 0.535
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.8913 +0.0190 +1.1467 -0.0418 -0.0052 -0.0273 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.5 111.0 138.8 FRAC 0.26 -0.24 -0.19 BFAC 0.00
REFINING SET # 16 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.5 83.6 133.1 FRAC -0.48 -0.11 -0.05 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.709
#1 32.518 0.809 0.809
#2 32.603 0.894 0.085
#3 32.633 0.924 0.030
#4 32.633 0.924 0.000
#5 32.637 0.927 0.003
#6 32.648 0.939 0.012
#7 32.653 0.944 0.005
#8 32.654 0.944 0.001
#9 32.654 0.945 0.001
#10 32.655 0.945 0.000
#11 32.655 0.945 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.709 32.655 0.945
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5236 +2.0702 +1.6746 +0.0658 -0.0460 +0.0607 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.0 83.6 134.6 FRAC -0.48 -0.11 -0.04 BFAC 0.00
REFINING SET # 17 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.53 -0.04 -0.12 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.280 32.051 0.772
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2266 +0.4628 +0.4615 +0.0661 -0.0425 +0.1022 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.8 108.1 135.7 FRAC -0.52 -0.04 -0.11 BFAC 0.00
REFINING SET # 18 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.0 70.0 127.5 FRAC 0.47 0.11 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.952 31.851 0.899
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4298 +0.9115 +2.3711 +0.0188 +0.0235 +0.0207 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 95.1 67.4 128.0 FRAC 0.47 0.11 -0.01 BFAC 0.00
REFINING SET # 19 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC 0.16 0.06 0.44 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.030 32.132 1.103
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.8015 -2.1792 -2.9968 +0.0317 -0.1388 -0.0904 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 222.8 173.1 274.5 FRAC 0.16 0.05 0.44 BFAC 0.00
REFINING SET # 20 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.3 80.5 137.5 FRAC -0.43 -0.04 -0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.917 31.564 0.647
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.0999 +1.6349 +1.3593 +0.0862 +0.0952 +0.0038 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 79.4 138.1 FRAC -0.42 -0.04 -0.00 BFAC 0.00
REFINING SET # 21 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 115.1 146.5 FRAC -0.49 0.02 -0.05 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.577 32.207 0.629
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.2013 +2.1246 -0.2155 +0.0591 +0.0086 +0.0781 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.1 115.4 147.7 FRAC -0.49 0.02 -0.05 BFAC 0.00
REFINING SET # 22 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 199.7 172.7 248.8 FRAC 0.16 0.05 0.44 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.807 32.132 1.325
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6692 -2.7952 +0.9011 +0.0235 -0.0718 -0.0339 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 222.8 173.1 274.5 FRAC 0.16 0.05 0.44 BFAC 0.00
REFINING SET # 23 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.23 0.48 0.48 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.075 31.353 0.277
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.6820 +0.6858 -0.5292 -0.0725 +0.0555 +0.0684 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.5 114.0 136.7 FRAC 0.23 0.48 0.49 BFAC 0.00
REFINING SET # 24 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.16 -0.05 -0.44 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.675 31.244 0.568
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3551 -0.0971 -0.7686 -0.0047 +0.0022 +0.0575 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.8 71.9 315.9 FRAC -0.16 -0.05 -0.44 BFAC 0.00
REFINING SET # 25 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.24 0.46 0.45 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.763 30.882 0.119
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3630 -0.1326 +0.3244 -0.0182 -0.0199 -0.0322 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.3 138.6 FRAC 0.24 0.45 0.45 BFAC 0.00
REFINING SET # 26 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC 0.51 0.27 -0.07 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.389 32.255 1.866
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.6248 +1.0441 +0.7542 +0.6594 +0.4860 +0.4239 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.2 113.9 317.9 FRAC 0.56 0.30 -0.06 BFAC 0.00
REFINING SET # 27 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 294.5 14.5 120.8 FRAC 0.47 0.10 0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.738 32.200 1.463
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.5795 +1.2004 -0.3282 -0.0035 -0.0001 -0.0659 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 300.1 11.9 113.0 FRAC 0.46 0.10 0.04 BFAC 0.00
REFINING SET # 28 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC 0.70 0.35 0.30 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.768 31.092 0.324
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5831 -0.3741 -1.2416 +0.0033 -0.0054 -0.0394 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.5 66.8 320.2 FRAC 0.70 0.34 0.30 BFAC 0.00
REFINING SET # 29 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC 0.18 0.53 0.56 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.605 30.965 0.360
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9721 +0.5695 +0.9739 +0.0818 -0.0092 -0.0123 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.7 66.4 324.0 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 30 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.41 -0.07 0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.274 31.577 1.303
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3966 +3.6319 -0.6615 +0.0362 +0.1579 +0.1102 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.6 111.9 139.9 FRAC 0.41 -0.06 0.05 BFAC 0.00
REFINING SET # 31 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.18 0.28 -0.05 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.995 32.361 2.367
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6439 -2.8640 +4.4239 +0.0348 +0.0926 +0.1587 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.3 111.1 142.3 FRAC 0.18 0.29 -0.04 BFAC 0.00
REFINING SET # 32 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.24 -0.13 -0.30 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.272 30.488 0.217
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.8399 +0.0295 -0.6169 +0.0177 -0.0127 -0.0602 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.4 116.2 138.2 FRAC 0.24 -0.13 -0.31 BFAC 0.00
REFINING SET # 17 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.53 -0.04 -0.12 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.280
#1 31.892 0.612 0.612
#2 32.033 0.753 0.141
#3 32.035 0.755 0.002
#4 32.046 0.767 0.012
#5 32.049 0.769 0.002
#6 32.051 0.771 0.002
#7 32.051 0.771 0.000
#8 32.051 0.772 0.000
#9 32.051 0.772 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.280 32.051 0.772
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2266 +0.4628 +0.4615 +0.0661 -0.0425 +0.1022 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.8 108.1 135.7 FRAC -0.52 -0.04 -0.11 BFAC 0.00
REFINING SET # 18 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.0 70.0 127.5 FRAC 0.47 0.11 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.952
#1 31.795 0.843 0.843
#2 31.813 0.862 0.019
#3 31.820 0.868 0.007
#4 31.831 0.879 0.011
#5 31.848 0.896 0.017
#6 31.849 0.897 0.001
#7 31.851 0.899 0.002
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.952 31.851 0.899
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.4298 +0.9115 +2.3711 +0.0188 +0.0235 +0.0207 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 95.1 67.4 128.0 FRAC 0.47 0.11 -0.01 BFAC 0.00
REFINING SET # 19 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC 0.16 0.06 0.44 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.030
#1 31.665 0.635 0.635
#2 31.933 0.903 0.268
#3 31.990 0.960 0.057
#4 32.103 1.074 0.113
#5 32.129 1.099 0.025
#6 32.130 1.101 0.001
#7 32.132 1.102 0.001
#8 32.132 1.102 0.000
#9 32.132 1.103 0.000
#10 32.132 1.103 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.030 32.132 1.103
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.8015 -2.1792 -2.9968 +0.0317 -0.1388 -0.0904 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 222.8 173.1 274.5 FRAC 0.16 0.05 0.44 BFAC 0.00
REFINING SET # 20 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.3 80.5 137.5 FRAC -0.43 -0.04 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.917
#1 31.475 0.559 0.559
#2 31.533 0.617 0.058
#3 31.541 0.625 0.008
#4 31.552 0.635 0.011
#5 31.559 0.642 0.007
#6 31.561 0.644 0.002
#7 31.563 0.646 0.002
#8 31.564 0.647 0.001
#9 31.564 0.647 0.000
#10 31.564 0.647 0.000
#11 31.564 0.647 0.000
#12 31.564 0.647 0.000
#13 31.564 0.647 0.000
#14 31.564 0.647 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.917 31.564 0.647
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.0999 +1.6349 +1.3593 +0.0862 +0.0952 +0.0038 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 79.4 138.1 FRAC -0.42 -0.04 -0.00 BFAC 0.00
REFINING SET # 21 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 115.1 146.5 FRAC -0.49 0.02 -0.05 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.577
#1 31.706 0.129 0.129
#2 32.098 0.521 0.393
#3 32.130 0.553 0.032
#4 32.189 0.612 0.059
#5 32.201 0.624 0.012
#6 32.202 0.625 0.001
#7 32.205 0.628 0.003
#8 32.206 0.628 0.001
#9 32.206 0.629 0.001
#10 32.206 0.629 0.000
#11 32.207 0.629 0.000
#12 32.207 0.629 0.000
#13 32.207 0.629 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.577 32.207 0.629
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.2013 +2.1246 -0.2155 +0.0591 +0.0086 +0.0781 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.1 115.4 147.7 FRAC -0.49 0.02 -0.05 BFAC 0.00
REFINING SET # 22 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 199.7 172.7 248.8 FRAC 0.16 0.05 0.44 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.807
#1 32.025 1.218 1.218
#2 32.068 1.261 0.043
#3 32.113 1.306 0.045
#4 32.127 1.320 0.015
#5 32.129 1.322 0.002
#6 32.131 1.324 0.002
#7 32.132 1.325 0.000
#8 32.132 1.325 0.000
#9 32.132 1.325 0.000
#10 32.132 1.325 0.000
#11 32.132 1.325 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.807 32.132 1.325
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6692 -2.7952 +0.9011 +0.0235 -0.0718 -0.0339 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 222.8 173.1 274.5 FRAC 0.16 0.05 0.44 BFAC 0.00
REFINING SET # 23 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.23 0.48 0.48 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 31.075
#1 31.261 0.185 0.185
#2 31.329 0.253 0.068
#3 31.336 0.261 0.007
#4 31.346 0.270 0.010
#5 31.352 0.276 0.006
#6 31.353 0.277 0.001
#7 31.353 0.277 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
31.075 31.353 0.277
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.6820 +0.6858 -0.5292 -0.0725 +0.0555 +0.0684 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.5 114.0 136.7 FRAC 0.23 0.48 0.49 BFAC 0.00
REFINING SET # 24 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.16 -0.05 -0.44 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.675
#1 31.176 0.501 0.501
#2 31.209 0.534 0.033
#3 31.221 0.546 0.012
#4 31.235 0.560 0.014
#5 31.237 0.562 0.002
#6 31.240 0.565 0.003
#7 31.241 0.566 0.001
#8 31.242 0.567 0.001
#9 31.243 0.568 0.001
#10 31.244 0.568 0.001
#11 31.244 0.568 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.675 31.244 0.568
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3551 -0.0971 -0.7686 -0.0047 +0.0022 +0.0575 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.8 71.9 315.9 FRAC -0.16 -0.05 -0.44 BFAC 0.00
REFINING SET # 25 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.24 0.46 0.45 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.763
#1 30.854 0.091 0.091
#2 30.863 0.100 0.009
#3 30.866 0.103 0.003
#4 30.881 0.118 0.015
#5 30.882 0.119 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.763 30.882 0.119
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3630 -0.1326 +0.3244 -0.0182 -0.0199 -0.0322 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.3 138.6 FRAC 0.24 0.45 0.45 BFAC 0.00
REFINING SET # 26 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC 0.51 0.27 -0.07 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.389
#1 30.933 0.544 0.544
#2 31.030 0.641 0.097
#3 31.181 0.792 0.151
#4 31.339 0.949 0.158
#5 31.760 1.371 0.422
#6 32.067 1.678 0.307
#7 32.196 1.807 0.129
#8 32.213 1.824 0.016
#9 32.236 1.847 0.023
#10 32.252 1.863 0.016
#11 32.253 1.864 0.001
#12 32.254 1.864 0.001
#13 32.254 1.865 0.001
#14 32.255 1.866 0.001
#15 32.255 1.866 0.000
#16 32.255 1.866 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.389 32.255 1.866
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.6248 +1.0441 +0.7542 +0.6594 +0.4860 +0.4239 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.2 113.9 317.9 FRAC 0.56 0.30 -0.06 BFAC 0.00
REFINING SET # 27 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 294.5 14.5 120.8 FRAC 0.47 0.10 0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.738
#1 32.016 1.278 1.278
#2 32.124 1.386 0.108
#3 32.154 1.416 0.030
#4 32.173 1.435 0.018
#5 32.182 1.444 0.010
#6 32.189 1.451 0.006
#7 32.193 1.455 0.004
#8 32.196 1.458 0.003
#9 32.198 1.460 0.002
#10 32.200 1.462 0.002
#11 32.200 1.463 0.000
#12 32.200 1.463 0.000
#13 32.200 1.463 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.738 32.200 1.463
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.5795 +1.2004 -0.3282 -0.0035 -0.0001 -0.0659 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 300.1 11.9 113.0 FRAC 0.46 0.10 0.04 BFAC 0.00
REFINING SET # 28 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC 0.70 0.35 0.30 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.768
#1 31.039 0.271 0.271
#2 31.070 0.302 0.031
#3 31.084 0.316 0.014
#4 31.088 0.320 0.004
#5 31.092 0.324 0.003
#6 31.092 0.324 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.768 31.092 0.324
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5831 -0.3741 -1.2416 +0.0033 -0.0054 -0.0394 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.5 66.8 320.2 FRAC 0.70 0.34 0.30 BFAC 0.00
REFINING SET # 29 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC 0.18 0.53 0.56 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.605
#1 30.932 0.327 0.327
#2 30.949 0.344 0.017
#3 30.950 0.345 0.001
#4 30.953 0.348 0.003
#5 30.954 0.349 0.001
#6 30.958 0.353 0.003
#7 30.958 0.353 0.000
#8 30.960 0.355 0.002
#9 30.961 0.355 0.000
#10 30.964 0.359 0.004
#11 30.965 0.359 0.000
#12 30.965 0.360 0.000
#13 30.965 0.360 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.605 30.965 0.360
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9721 +0.5695 +0.9739 +0.0818 -0.0092 -0.0123 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.7 66.4 324.0 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 30 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.41 -0.07 0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.274
#1 31.270 0.995 0.995
#2 31.392 1.117 0.122
#3 31.511 1.236 0.119
#4 31.542 1.268 0.031
#5 31.573 1.298 0.030
#6 31.577 1.303 0.004
#7 31.577 1.303 0.000
#8 31.577 1.303 0.000
#9 31.577 1.303 0.000
#10 31.577 1.303 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.274 31.577 1.303
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3966 +3.6319 -0.6615 +0.0362 +0.1579 +0.1102 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.6 111.9 139.9 FRAC 0.41 -0.06 0.05 BFAC 0.00
REFINING SET # 31 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.18 0.28 -0.05 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.995
#1 31.515 1.520 1.520
#2 32.082 2.087 0.567
#3 32.284 2.289 0.202
#4 32.304 2.309 0.020
#5 32.352 2.358 0.049
#6 32.359 2.364 0.007
#7 32.360 2.365 0.001
#8 32.361 2.366 0.001
#9 32.361 2.367 0.001
#10 32.361 2.367 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.995 32.361 2.367
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6439 -2.8640 +4.4239 +0.0348 +0.0926 +0.1587 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.3 111.1 142.3 FRAC 0.18 0.29 -0.04 BFAC 0.00
REFINING SET # 32 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.24 -0.13 -0.30 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.272
#1 30.304 0.033 0.033
#2 30.450 0.178 0.146
#3 30.476 0.204 0.026
#4 30.478 0.206 0.002
#5 30.486 0.214 0.009
#6 30.487 0.215 0.000
#7 30.488 0.216 0.001
#8 30.488 0.217 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.272 30.488 0.217
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.8399 +0.0295 -0.6169 +0.0177 -0.0127 -0.0602 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.4 116.2 138.2 FRAC 0.24 -0.13 -0.31 BFAC 0.00
REFINING SET # 33 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.32 0.29 -0.06 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.851 30.400 0.549
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.7014 -0.0487 +1.1604 -0.2122 +0.1103 +0.1080 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.4 110.9 138.7 FRAC -0.33 0.30 -0.06 BFAC 0.00
REFINING SET # 34 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC 0.26 -0.23 -0.19 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.058 32.340 2.283
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.0008 +0.8129 -4.1206 +0.0711 -0.0629 -0.0172 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.2 111.1 138.8 FRAC 0.26 -0.24 -0.19 BFAC 0.00
REFINING SET # 35 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 332.7 8.4 79.3 FRAC 0.46 0.10 0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.892 32.197 2.305
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.2824 -3.4994 -2.6503 -0.0583 +0.0248 +0.1211 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 299.0 11.8 114.0 FRAC 0.46 0.10 0.04 BFAC 0.00
REFINING SET # 36 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.56 0.30 0.11 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.876 30.025 0.149
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4699 +0.0114 -0.0381 -0.0338 +0.0056 -0.0279 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.9 73.1 316.0 FRAC 0.55 0.30 0.10 BFAC 0.00
REFINING SET # 37 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.57 -0.30 0.06 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.196 32.384 2.188
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3853 +0.0441 -3.6929 -0.0484 -0.0343 -0.0613 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 71.4 315.1 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 38 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.17 -0.06 -0.44 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.955 31.245 1.289
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.5813 -3.2453 -1.9172 +0.0337 +0.0868 +0.0316 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.9 72.0 315.8 FRAC -0.16 -0.05 -0.44 BFAC 0.00
REFINING SET # 39 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.53 -0.07 -0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.400 35.250 5.849
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +9.2487 +4.3767 +5.3403 -0.3863 -0.1294 +0.3368 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.8 109.6 151.5 FRAC -0.55 -0.07 -0.03 BFAC 0.00
REFINING SET # 40 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 81.7 77.8 320.1 FRAC 0.46 0.14 0.31 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.758 34.626 4.868
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.8476 -7.7823 -3.7695 -0.1436 -0.1091 -0.0798 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.2 318.7 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 41 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.32 -0.30 0.06 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.688 31.315 1.627
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6476 -0.9596 +2.1538 +0.1007 +0.0006 -0.0303 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 68.6 135.8 FRAC 0.32 -0.30 0.06 BFAC 0.00
REFINING SET # 42 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.34 0.05 0.14 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.632 32.326 2.694
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.9114 -1.1229 +3.5989 -0.0134 +0.1221 -0.1671 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 101.0 69.6 138.0 FRAC 0.33 0.05 0.13 BFAC 0.00
REFINING SET # 43 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.35 -0.06 -0.13 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.385 31.054 1.669
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.2550 +0.8419 -2.0314 -0.0419 +0.0435 +0.0326 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 71.4 314.9 FRAC -0.35 -0.06 -0.13 BFAC 0.00
REFINING SET # 44 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.41 0.25 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 20 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.854 30.381 0.527
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.1703 +2.0622 -2.5522 +0.1300 +0.0179 -0.0034 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.6 73.1 315.9 FRAC -0.40 0.25 0.01 BFAC 0.00
REFINING SET # 45 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.23 0.48 0.49 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.829 31.294 1.465
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0402 +2.9010 +1.6053 +0.0116 -0.0123 +0.0393 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.5 114.2 133.1 FRAC 0.23 0.48 0.49 BFAC 0.00
REFINING SET # 46 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 279.0 80.1 138.1 FRAC -0.27 -0.22 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.718 30.433 0.714
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.1114 +0.6923 -0.1690 -0.0487 +0.0090 +0.0770 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 278.7 76.7 135.6 FRAC -0.27 -0.22 -0.01 BFAC 0.00
REFINING SET # 47 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.43 0.01 -0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.629 30.312 0.683
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6082 -0.6229 +1.6687 -0.0526 +0.0094 +0.1956 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.2 108.9 137.5 FRAC 0.43 0.01 -0.03 BFAC 0.00
REFINING SET # 48 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.0 73.9 322.8 FRAC 0.19 0.55 0.57 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.351 30.958 1.607
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +6.2238 -2.1570 -2.7219 +0.2873 -0.2780 -0.1636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.0 67.0 324.5 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 33 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.32 0.29 -0.06 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.851
#1 30.174 0.323 0.323
#2 30.209 0.359 0.035
#3 30.343 0.493 0.134
#4 30.371 0.520 0.027
#5 30.378 0.527 0.007
#6 30.400 0.549 0.022
#7 30.400 0.549 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.851 30.400 0.549
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.7014 -0.0487 +1.1604 -0.2122 +0.1103 +0.1080 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.4 110.9 138.7 FRAC -0.33 0.30 -0.06 BFAC 0.00
REFINING SET # 34 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC 0.26 -0.23 -0.19 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.058
#1 31.684 1.626 1.626
#2 32.148 2.090 0.464
#3 32.257 2.199 0.109
#4 32.332 2.274 0.075
#5 32.339 2.281 0.007
#6 32.340 2.282 0.001
#7 32.340 2.282 0.000
#8 32.340 2.283 0.000
#9 32.340 2.283 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.058 32.340 2.283
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.0008 +0.8129 -4.1206 +0.0711 -0.0629 -0.0172 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.2 111.1 138.8 FRAC 0.26 -0.24 -0.19 BFAC 0.00
REFINING SET # 35 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 332.7 8.4 79.3 FRAC 0.46 0.10 0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.892
#1 31.835 1.943 1.943
#2 32.007 2.115 0.172
#3 32.096 2.204 0.089
#4 32.130 2.237 0.034
#5 32.169 2.277 0.039
#6 32.175 2.283 0.006
#7 32.181 2.288 0.005
#8 32.186 2.294 0.006
#9 32.186 2.294 0.000
#10 32.191 2.298 0.004
#11 32.193 2.301 0.002
#12 32.195 2.302 0.002
#13 32.195 2.303 0.001
#14 32.196 2.303 0.001
#15 32.197 2.305 0.001
#16 32.197 2.305 0.000
#17 32.197 2.305 0.000
#18 32.197 2.305 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 18 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.892 32.197 2.305
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.2824 -3.4994 -2.6503 -0.0583 +0.0248 +0.1211 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 299.0 11.8 114.0 FRAC 0.46 0.10 0.04 BFAC 0.00
REFINING SET # 36 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.56 0.30 0.11 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.876
#1 29.956 0.080 0.080
#2 30.019 0.143 0.062
#3 30.021 0.145 0.002
#4 30.023 0.147 0.003
#5 30.023 0.147 0.000
#6 30.024 0.148 0.000
#7 30.024 0.148 0.000
#8 30.025 0.149 0.000
#9 30.025 0.149 0.000
#10 30.025 0.149 0.000
#11 30.025 0.149 0.000
#12 30.025 0.149 0.000
#13 30.025 0.149 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.876 30.025 0.149
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4699 +0.0114 -0.0381 -0.0338 +0.0056 -0.0279 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.9 73.1 316.0 FRAC 0.55 0.30 0.10 BFAC 0.00
REFINING SET # 37 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.57 -0.30 0.06 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 30.196
#1 32.017 1.821 1.821
#2 32.060 1.864 0.044
#3 32.338 2.142 0.277
#4 32.364 2.168 0.026
#5 32.376 2.180 0.012
#6 32.381 2.185 0.004
#7 32.383 2.187 0.002
#8 32.384 2.188 0.001
#9 32.384 2.188 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
30.196 32.384 2.188
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3853 +0.0441 -3.6929 -0.0484 -0.0343 -0.0613 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 71.4 315.1 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 38 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.17 -0.06 -0.44 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.955
#1 30.816 0.861 0.861
#2 31.164 1.208 0.348
#3 31.208 1.253 0.044
#4 31.232 1.276 0.023
#5 31.243 1.288 0.011
#6 31.243 1.288 0.000
#7 31.244 1.289 0.001
#8 31.245 1.289 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.955 31.245 1.289
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.5813 -3.2453 -1.9172 +0.0337 +0.0868 +0.0316 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.9 72.0 315.8 FRAC -0.16 -0.05 -0.44 BFAC 0.00
REFINING SET # 39 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.53 -0.07 -0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.400
#1 30.785 1.384 1.384
#2 32.427 3.027 1.642
#3 33.383 3.982 0.955
#4 34.200 4.799 0.817
#5 34.702 5.302 0.502
#6 35.140 5.740 0.438
#7 35.157 5.757 0.017
#8 35.177 5.776 0.019
#9 35.204 5.804 0.028
#10 35.208 5.808 0.004
#11 35.229 5.829 0.021
#12 35.236 5.836 0.007
#13 35.243 5.843 0.007
#14 35.248 5.848 0.005
#15 35.250 5.849 0.001
#16 35.250 5.849 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.400 35.250 5.849
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +9.2487 +4.3767 +5.3403 -0.3863 -0.1294 +0.3368 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.8 109.6 151.5 FRAC -0.55 -0.07 -0.03 BFAC 0.00
REFINING SET # 40 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 81.7 77.8 320.1 FRAC 0.46 0.14 0.31 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.758
#1 33.150 3.392 3.392
#2 34.529 4.771 1.379
#3 34.544 4.787 0.016
#4 34.607 4.849 0.062
#5 34.612 4.855 0.006
#6 34.621 4.863 0.009
#7 34.625 4.868 0.004
#8 34.626 4.868 0.000
#9 34.626 4.868 0.000
#10 34.626 4.868 0.000
#11 34.626 4.868 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.758 34.626 4.868
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.8476 -7.7823 -3.7695 -0.1436 -0.1091 -0.0798 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.2 318.7 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 41 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.32 -0.30 0.06 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.688
#1 30.950 1.262 1.262
#2 31.190 1.503 0.241
#3 31.308 1.620 0.118
#4 31.308 1.621 0.000
#5 31.312 1.624 0.004
#6 31.315 1.627 0.003
#7 31.315 1.627 0.000
#8 31.315 1.627 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.688 31.315 1.627
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6476 -0.9596 +2.1538 +0.1007 +0.0006 -0.0303 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 68.6 135.8 FRAC 0.32 -0.30 0.06 BFAC 0.00
REFINING SET # 42 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.34 0.05 0.14 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.632
#1 31.397 1.766 1.766
#2 32.084 2.452 0.686
#3 32.277 2.645 0.193
#4 32.304 2.672 0.027
#5 32.317 2.685 0.013
#6 32.322 2.691 0.005
#7 32.324 2.692 0.001
#8 32.325 2.693 0.001
#9 32.325 2.693 0.000
#10 32.326 2.694 0.001
#11 32.326 2.694 0.000
#12 32.326 2.694 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.632 32.326 2.694
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.9114 -1.1229 +3.5989 -0.0134 +0.1221 -0.1671 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 101.0 69.6 138.0 FRAC 0.33 0.05 0.13 BFAC 0.00
REFINING SET # 43 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.35 -0.06 -0.13 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.385
#1 30.435 1.050 1.050
#2 31.029 1.644 0.594
#3 31.051 1.666 0.022
#4 31.052 1.667 0.002
#5 31.053 1.668 0.001
#6 31.054 1.669 0.001
#7 31.054 1.669 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.385 31.054 1.669
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.2550 +0.8419 -2.0314 -0.0419 +0.0435 +0.0326 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 71.4 314.9 FRAC -0.35 -0.06 -0.13 BFAC 0.00
REFINING SET # 44 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.41 0.25 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.854
#1 29.979 0.125 0.125
#2 30.108 0.254 0.129
#3 30.116 0.262 0.008
#4 30.116 0.262 0.001
#5 30.123 0.268 0.006
#6 30.123 0.268 0.000
#7 30.152 0.297 0.029
#8 30.152 0.297 0.000
#9 30.208 0.354 0.056
#10 30.271 0.417 0.063
#11 30.342 0.488 0.071
#12 30.365 0.511 0.023
#13 30.372 0.517 0.007
#14 30.380 0.526 0.008
#15 30.381 0.527 0.001
#16 30.381 0.527 0.000
#17 30.381 0.527 0.000
#18 30.381 0.527 0.000
#19 30.381 0.527 0.000
#20 30.381 0.527 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 20 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.854 30.381 0.527
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.1703 +2.0622 -2.5522 +0.1300 +0.0179 -0.0034 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.6 73.1 315.9 FRAC -0.40 0.25 0.01 BFAC 0.00
REFINING SET # 45 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.23 0.48 0.49 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.829
#1 31.044 1.215 1.215
#2 31.205 1.376 0.161
#3 31.263 1.435 0.058
#4 31.277 1.448 0.013
#5 31.277 1.449 0.001
#6 31.290 1.461 0.013
#7 31.293 1.464 0.003
#8 31.294 1.465 0.001
#9 31.294 1.465 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.829 31.294 1.465
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0402 +2.9010 +1.6053 +0.0116 -0.0123 +0.0393 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.5 114.2 133.1 FRAC 0.23 0.48 0.49 BFAC 0.00
REFINING SET # 46 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 279.0 80.1 138.1 FRAC -0.27 -0.22 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.718
#1 30.202 0.484 0.484
#2 30.330 0.611 0.128
#3 30.393 0.675 0.063
#4 30.410 0.692 0.017
#5 30.414 0.695 0.004
#6 30.422 0.703 0.008
#7 30.423 0.705 0.002
#8 30.429 0.711 0.006
#9 30.433 0.714 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.718 30.433 0.714
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.1114 +0.6923 -0.1690 -0.0487 +0.0090 +0.0770 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 278.7 76.7 135.6 FRAC -0.27 -0.22 -0.01 BFAC 0.00
REFINING SET # 47 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.43 0.01 -0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.629
#1 30.207 0.578 0.578
#2 30.300 0.671 0.093
#3 30.306 0.677 0.006
#4 30.310 0.681 0.004
#5 30.312 0.682 0.002
#6 30.312 0.683 0.000
#7 30.312 0.683 0.000
#8 30.312 0.683 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.629 30.312 0.683
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6082 -0.6229 +1.6687 -0.0526 +0.0094 +0.1956 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.2 108.9 137.5 FRAC 0.43 0.01 -0.03 BFAC 0.00
REFINING SET # 48 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.0 73.9 322.8 FRAC 0.19 0.55 0.57 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.351
#1 29.739 0.388 0.388
#2 30.515 1.164 0.776
#3 30.605 1.254 0.091
#4 30.674 1.322 0.068
#5 30.864 1.513 0.190
#6 30.868 1.517 0.004
#7 30.888 1.537 0.020
#8 30.905 1.554 0.017
#9 30.936 1.585 0.031
#10 30.948 1.597 0.012
#11 30.956 1.605 0.008
#12 30.957 1.606 0.000
#13 30.957 1.606 0.001
#14 30.957 1.606 0.000
#15 30.958 1.606 0.000
#16 30.958 1.607 0.000
#17 30.958 1.607 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.351 30.958 1.607
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +6.2238 -2.1570 -2.7219 +0.2873 -0.2780 -0.1636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.0 67.0 324.5 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 49 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC 0.52 0.03 0.11 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.831 31.497 1.666
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5435 -3.2673 -1.8519 -0.0387 +0.0305 -0.0407 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 82.9 134.7 FRAC 0.51 0.03 0.11 BFAC 0.00
REFINING SET # 50 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC -0.18 -0.28 0.06 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.588 31.456 1.868
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.6073 -3.2619 +1.6242 -0.0536 -0.0867 -0.3225 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.2 69.9 137.2 FRAC -0.19 -0.29 0.05 BFAC 0.00
REFINING SET # 51 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 199.7 172.7 248.8 FRAC 0.26 -0.03 -0.45 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.383 29.717 0.334
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.1600 -0.0378 -1.5678 +0.0505 -0.1046 +0.0086 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 200.7 173.0 247.8 FRAC 0.26 -0.03 -0.45 BFAC 0.00
REFINING SET # 52 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.27 0.01 0.45 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.193 29.959 0.766
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3947 +2.7830 +0.0179 -0.0585 +0.1560 -0.0682 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.9 76.6 313.9 FRAC -0.27 0.02 0.45 BFAC 0.00
REFINING SET # 53 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.42 0.33 0.21 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.491 29.799 0.308
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6914 -0.1183 +0.6262 +0.0458 -0.0801 -0.0305 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.3 115.3 139.0 FRAC 0.42 0.32 0.21 BFAC 0.00
REFINING SET # 54 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.56 -0.30 0.06 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.345 32.385 3.039
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3653 +3.3193 -2.2872 -0.2612 -0.1381 +0.0289 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 71.5 315.1 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 55 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.21 -0.45 0.10 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.017 29.469 0.452
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.8075 +1.5151 +0.6207 -0.0135 +0.0394 -0.0150 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.5 74.2 316.2 FRAC -0.21 -0.45 0.10 BFAC 0.00
REFINING SET # 56 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.70 -0.35 -0.30 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.327 30.610 1.283
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9702 -0.4399 +1.7338 -0.0405 +0.0017 +0.0412 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.1 110.9 139.3 FRAC -0.70 -0.35 -0.30 BFAC 0.00
REFINING SET # 57 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 83.5 67.0 329.8 FRAC 0.19 0.53 0.56 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.531 30.760 1.229
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.5474 +0.0428 -3.0019 +0.0551 +0.0330 +0.0668 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 84.6 68.0 324.9 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 58 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 95.0 115.3 146.2 FRAC -0.56 -0.09 -0.02 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 20 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.301 38.411 9.110
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3574 +6.0084 +7.4999 -0.2516 +0.0011 -0.0144 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.6 109.4 153.9 FRAC -0.57 -0.09 -0.02 BFAC 0.00
REFINING SET # 59 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 84.3 24.9 141.2 FRAC -0.44 -0.02 0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.341 29.806 0.466
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4099 +1.9829 -0.1368 +0.1027 +0.0880 -0.1911 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.1 24.9 136.6 FRAC -0.43 -0.01 0.03 BFAC 0.00
REFINING SET # 60 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.44 0.01 -0.05 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.802 30.167 1.365
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.7327 -0.7650 +1.2537 +0.0080 +0.0808 -0.0308 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.5 107.5 135.8 FRAC 0.44 0.02 -0.05 BFAC 0.00
REFINING SET # 61 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.8 110.2 145.0 FRAC 0.25 -0.23 -0.19 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.653 32.338 2.684
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.9200 -1.4401 -4.8050 +0.1292 -0.0197 -0.0765 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.5 111.0 138.8 FRAC 0.26 -0.24 -0.19 BFAC 0.00
REFINING SET # 62 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 95.0 115.3 146.2 FRAC 0.45 -0.08 -0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.899 35.256 6.357
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.0359 +4.6588 +6.4328 -0.1078 -0.0567 +0.2410 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.8 109.7 152.0 FRAC 0.45 -0.07 -0.02 BFAC 0.00
REFINING SET # 63 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.17 -0.54 -0.57 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.403 30.142 0.739
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9799 -1.3242 +0.9816 -0.1701 +0.0535 +0.0906 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.1 111.5 138.5 FRAC -0.18 -0.54 -0.57 BFAC 0.00
REFINING SET # 64 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC -0.11 -0.16 0.23 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.388 29.561 0.173
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5799 -0.1388 +0.1868 -0.0103 -0.0403 +0.0318 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.5 138.6 FRAC -0.11 -0.16 0.23 BFAC 0.00
REFINING SET # 49 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC 0.52 0.03 0.11 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.831
#1 31.186 1.355 1.355
#2 31.237 1.405 0.051
#3 31.481 1.650 0.244
#4 31.493 1.662 0.012
#5 31.493 1.662 0.000
#6 31.494 1.663 0.001
#7 31.496 1.665 0.002
#8 31.496 1.665 0.000
#9 31.496 1.665 0.000
#10 31.497 1.666 0.000
#11 31.497 1.666 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.831 31.497 1.666
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5435 -3.2673 -1.8519 -0.0387 +0.0305 -0.0407 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 82.9 134.7 FRAC 0.51 0.03 0.11 BFAC 0.00
REFINING SET # 50 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC -0.18 -0.28 0.06 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.588
#1 30.808 1.220 1.220
#2 31.162 1.575 0.354
#3 31.257 1.669 0.095
#4 31.389 1.801 0.132
#5 31.407 1.819 0.018
#6 31.453 1.865 0.046
#7 31.455 1.867 0.002
#8 31.456 1.868 0.001
#9 31.456 1.868 0.000
#10 31.456 1.868 0.000
#11 31.456 1.868 0.000
#12 31.456 1.868 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.588 31.456 1.868
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.6073 -3.2619 +1.6242 -0.0536 -0.0867 -0.3225 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.2 69.9 137.2 FRAC -0.19 -0.29 0.05 BFAC 0.00
REFINING SET # 51 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 199.7 172.7 248.8 FRAC 0.26 -0.03 -0.45 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.383
#1 29.605 0.222 0.222
#2 29.638 0.255 0.034
#3 29.659 0.276 0.021
#4 29.696 0.314 0.037
#5 29.697 0.314 0.001
#6 29.713 0.330 0.016
#7 29.714 0.331 0.001
#8 29.716 0.333 0.001
#9 29.716 0.334 0.001
#10 29.717 0.334 0.000
#11 29.717 0.334 0.000
#12 29.717 0.334 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.383 29.717 0.334
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.1600 -0.0378 -1.5678 +0.0505 -0.1046 +0.0086 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 200.7 173.0 247.8 FRAC 0.26 -0.03 -0.45 BFAC 0.00
REFINING SET # 52 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.27 0.01 0.45 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.193
#1 29.458 0.265 0.265
#2 29.722 0.529 0.263
#3 29.802 0.609 0.080
#4 29.851 0.658 0.050
#5 29.887 0.694 0.036
#6 29.919 0.726 0.032
#7 29.948 0.755 0.029
#8 29.951 0.758 0.003
#9 29.956 0.763 0.006
#10 29.957 0.764 0.000
#11 29.958 0.765 0.002
#12 29.959 0.766 0.001
#13 29.959 0.766 0.000
#14 29.959 0.766 0.000
#15 29.959 0.766 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.193 29.959 0.766
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3947 +2.7830 +0.0179 -0.0585 +0.1560 -0.0682 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.9 76.6 313.9 FRAC -0.27 0.02 0.45 BFAC 0.00
REFINING SET # 53 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.42 0.33 0.21 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.491
#1 29.591 0.101 0.101
#2 29.665 0.175 0.074
#3 29.682 0.191 0.016
#4 29.687 0.196 0.005
#5 29.687 0.196 0.000
#6 29.709 0.218 0.022
#7 29.766 0.275 0.057
#8 29.766 0.275 0.000
#9 29.775 0.284 0.009
#10 29.791 0.301 0.016
#11 29.796 0.305 0.005
#12 29.797 0.306 0.001
#13 29.798 0.308 0.002
#14 29.799 0.308 0.000
#15 29.799 0.308 0.000
#16 29.799 0.308 0.000
#17 29.799 0.308 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.491 29.799 0.308
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6914 -0.1183 +0.6262 +0.0458 -0.0801 -0.0305 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.3 115.3 139.0 FRAC 0.42 0.32 0.21 BFAC 0.00
REFINING SET # 54 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.56 -0.30 0.06 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.345
#1 30.713 1.367 1.367
#2 32.185 2.839 1.472
#3 32.270 2.925 0.086
#4 32.356 3.011 0.086
#5 32.370 3.025 0.014
#6 32.383 3.037 0.013
#7 32.384 3.038 0.001
#8 32.384 3.039 0.001
#9 32.385 3.039 0.000
#10 32.385 3.039 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.345 32.385 3.039
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3653 +3.3193 -2.2872 -0.2612 -0.1381 +0.0289 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 71.5 315.1 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 55 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.21 -0.45 0.10 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.017
#1 29.371 0.353 0.353
#2 29.397 0.380 0.027
#3 29.444 0.427 0.047
#4 29.458 0.440 0.013
#5 29.468 0.451 0.011
#6 29.469 0.451 0.000
#7 29.469 0.452 0.000
#8 29.469 0.452 0.000
#9 29.469 0.452 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.017 29.469 0.452
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.8075 +1.5151 +0.6207 -0.0135 +0.0394 -0.0150 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.5 74.2 316.2 FRAC -0.21 -0.45 0.10 BFAC 0.00
REFINING SET # 56 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.70 -0.35 -0.30 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.327
#1 30.478 1.151 1.151
#2 30.598 1.271 0.120
#3 30.603 1.277 0.005
#4 30.607 1.281 0.004
#5 30.609 1.282 0.001
#6 30.609 1.282 0.000
#7 30.609 1.282 0.000
#8 30.610 1.283 0.001
#9 30.610 1.283 0.000
#10 30.610 1.283 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.327 30.610 1.283
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9702 -0.4399 +1.7338 -0.0405 +0.0017 +0.0412 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.1 110.9 139.3 FRAC -0.70 -0.35 -0.30 BFAC 0.00
REFINING SET # 57 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 83.5 67.0 329.8 FRAC 0.19 0.53 0.56 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.531
#1 30.653 1.122 1.122
#2 30.735 1.204 0.082
#3 30.760 1.229 0.025
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.531 30.760 1.229
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.5474 +0.0428 -3.0019 +0.0551 +0.0330 +0.0668 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 84.6 68.0 324.9 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 58 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 95.0 115.3 146.2 FRAC -0.56 -0.09 -0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.301
#1 35.260 5.958 5.958
#2 38.070 8.769 2.811
#3 38.256 8.955 0.186
#4 38.307 9.005 0.050
#5 38.369 9.068 0.062
#6 38.388 9.086 0.019
#7 38.394 9.092 0.006
#8 38.397 9.095 0.003
#9 38.399 9.098 0.003
#10 38.402 9.101 0.003
#11 38.405 9.103 0.002
#12 38.405 9.104 0.000
#13 38.407 9.105 0.001
#14 38.407 9.106 0.000
#15 38.408 9.107 0.001
#16 38.411 9.109 0.002
#17 38.411 9.109 0.000
#18 38.411 9.110 0.000
#19 38.411 9.110 0.000
#20 38.411 9.110 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 20 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.301 38.411 9.110
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3574 +6.0084 +7.4999 -0.2516 +0.0011 -0.0144 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.6 109.4 153.9 FRAC -0.57 -0.09 -0.02 BFAC 0.00
REFINING SET # 59 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 84.3 24.9 141.2 FRAC -0.44 -0.02 0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.341
#1 29.560 0.219 0.219
#2 29.702 0.361 0.142
#3 29.750 0.409 0.048
#4 29.806 0.466 0.056
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.341 29.806 0.466
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4099 +1.9829 -0.1368 +0.1027 +0.0880 -0.1911 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.1 24.9 136.6 FRAC -0.43 -0.01 0.03 BFAC 0.00
REFINING SET # 60 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.44 0.01 -0.05 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.802
#1 29.779 0.977 0.977
#2 30.107 1.306 0.329
#3 30.148 1.346 0.041
#4 30.160 1.359 0.012
#5 30.166 1.364 0.006
#6 30.166 1.364 0.000
#7 30.167 1.365 0.000
#8 30.167 1.365 0.000
#9 30.167 1.365 0.000
#10 30.167 1.365 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.802 30.167 1.365
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.7327 -0.7650 +1.2537 +0.0080 +0.0808 -0.0308 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.5 107.5 135.8 FRAC 0.44 0.02 -0.05 BFAC 0.00
REFINING SET # 61 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.8 110.2 145.0 FRAC 0.25 -0.23 -0.19 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.653
#1 31.547 1.894 1.894
#2 32.122 2.468 0.575
#3 32.198 2.544 0.076
#4 32.252 2.599 0.054
#5 32.326 2.673 0.074
#6 32.337 2.684 0.011
#7 32.337 2.684 0.000
#8 32.338 2.684 0.000
#9 32.338 2.684 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.653 32.338 2.684
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.9200 -1.4401 -4.8050 +0.1292 -0.0197 -0.0765 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.5 111.0 138.8 FRAC 0.26 -0.24 -0.19 BFAC 0.00
REFINING SET # 62 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 95.0 115.3 146.2 FRAC 0.45 -0.08 -0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.899
#1 33.171 4.272 4.272
#2 34.613 5.714 1.442
#3 34.669 5.769 0.055
#4 35.195 6.295 0.526
#5 35.220 6.320 0.025
#6 35.245 6.346 0.026
#7 35.252 6.352 0.006
#8 35.255 6.355 0.003
#9 35.255 6.355 0.000
#10 35.256 6.356 0.001
#11 35.256 6.357 0.000
#12 35.256 6.357 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.899 35.256 6.357
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.0359 +4.6588 +6.4328 -0.1078 -0.0567 +0.2410 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.8 109.7 152.0 FRAC 0.45 -0.07 -0.02 BFAC 0.00
REFINING SET # 63 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.17 -0.54 -0.57 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.403
#1 30.055 0.652 0.652
#2 30.080 0.677 0.025
#3 30.108 0.706 0.029
#4 30.125 0.722 0.016
#5 30.134 0.731 0.009
#6 30.139 0.736 0.005
#7 30.140 0.737 0.001
#8 30.142 0.739 0.002
#9 30.142 0.739 0.000
#10 30.142 0.739 0.000
#11 30.142 0.739 0.000
#12 30.142 0.739 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.403 30.142 0.739
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9799 -1.3242 +0.9816 -0.1701 +0.0535 +0.0906 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.1 111.5 138.5 FRAC -0.18 -0.54 -0.57 BFAC 0.00
REFINING SET # 64 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC -0.11 -0.16 0.23 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.388
#1 29.505 0.117 0.117
#2 29.510 0.122 0.005
#3 29.545 0.157 0.035
#4 29.554 0.165 0.008
#5 29.556 0.168 0.002
#6 29.559 0.171 0.004
#7 29.561 0.173 0.001
#8 29.561 0.173 0.000
#9 29.561 0.173 0.000
#10 29.561 0.173 0.000
#11 29.561 0.173 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.388 29.561 0.173
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5799 -0.1388 +0.1868 -0.0103 -0.0403 +0.0318 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.5 138.6 FRAC -0.11 -0.16 0.23 BFAC 0.00
REFINING SET # 65 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC -0.48 -0.09 -0.04 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 21 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.335 29.742 0.407
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.5398 -0.0235 +1.6284 -0.0124 -0.0754 -0.0031 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.4 110.5 140.1 FRAC -0.49 -0.09 -0.04 BFAC 0.00
REFINING SET # 66 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 97.8 63.4 136.4 FRAC 0.30 -0.29 0.06 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.219 31.315 2.096
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.0626 +1.4776 -2.4522 +0.3305 -0.0060 +0.0529 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 68.7 135.9 FRAC 0.32 -0.30 0.06 BFAC 0.00
REFINING SET # 67 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.37 0.09 0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.007 29.447 0.440
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5239 +0.5210 +0.9139 -0.0526 -0.0616 +0.0140 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.6 110.0 137.8 FRAC -0.38 0.09 0.03 BFAC 0.00
REFINING SET # 68 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 199.7 172.7 248.8 FRAC -0.06 0.08 0.43 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.850 29.170 0.319
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7448 -1.6027 +0.6270 +0.0051 -0.0265 -0.0911 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 208.6 173.6 258.9 FRAC -0.06 0.08 0.43 BFAC 0.00
REFINING SET # 69 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.2 111.2 126.6 FRAC 0.28 0.52 0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.859 29.803 0.944
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.8433 +0.7441 +0.1286 -0.2393 -0.0238 -0.0363 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.7 115.1 129.8 FRAC 0.27 0.52 0.50 BFAC 0.00
REFINING SET # 70 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.14 0.13 0.52 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.928 30.202 1.274
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.2884 +1.7836 -1.1486 +0.0458 -0.2207 +0.0627 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.0 72.0 315.7 FRAC -0.14 0.12 0.52 BFAC 0.00
REFINING SET # 71 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 15.5 138.8 FRAC 0.47 0.10 0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.922 32.200 3.278
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.5302 +6.2149 +3.7689 -0.0512 +0.0667 -0.0641 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 300.1 11.8 112.9 FRAC 0.46 0.10 0.04 BFAC 0.00
REFINING SET # 72 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 112.6 149.9 FRAC 0.06 0.11 0.33 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.329 29.588 0.258
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.6470 -0.7364 -0.8044 +0.0855 +0.0093 +0.0499 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.1 112.2 147.9 FRAC 0.06 0.11 0.34 BFAC 0.00
REFINING SET # 73 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.1 28.0 137.0 FRAC -0.43 -0.01 0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.199 30.334 1.135
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.9292 +1.7937 +0.4302 -0.0035 -0.0265 -0.2582 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.2 24.3 133.0 FRAC -0.43 -0.02 0.03 BFAC 0.00
REFINING SET # 74 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.26 0.02 0.45 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.149 29.961 0.812
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.9444 -3.5004 +0.7835 -0.0856 -0.0258 +0.0154 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.5 76.9 314.1 FRAC -0.27 0.02 0.45 BFAC 0.00
REFINING SET # 75 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.3 112.3 150.4 FRAC -0.25 0.24 0.20 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.101 34.616 5.515
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.3284 +4.1063 -6.2820 +0.0091 -0.1994 -0.0662 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.4 111.3 143.5 FRAC -0.26 0.23 0.19 BFAC 0.00
REFINING SET # 76 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.7 61.9 322.9 FRAC 0.18 0.53 0.56 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.051 30.963 1.913
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.4360 +4.8219 +1.8404 +0.2649 -0.0788 -0.0320 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.7 66.4 324.0 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 77 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.43 -0.17 -0.08 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.431 29.854 0.423
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3579 +1.6327 +1.2886 +0.0561 +0.0051 -0.0572 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 265.6 75.4 317.0 FRAC -0.43 -0.17 -0.09 BFAC 0.00
REFINING SET # 78 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 74.1 138.1 FRAC -0.27 -0.22 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.006 30.409 1.403
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5555 +2.4869 -2.0065 -0.0501 -0.0379 +0.0499 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 278.9 75.4 135.7 FRAC -0.27 -0.22 -0.01 BFAC 0.00
REFINING SET # 79 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC -0.32 0.02 0.41 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.604 29.086 0.482
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5998 -0.4659 -0.7865 -0.0841 +0.1422 -0.0774 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.1 68.6 132.3 FRAC -0.32 0.02 0.41 BFAC 0.00
REFINING SET # 80 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC 0.37 -0.09 -0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.953 29.658 0.705
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3864 +1.1002 +0.6445 +0.0060 +0.1216 -0.0184 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.3 114.4 317.5 FRAC 0.38 -0.09 -0.03 BFAC 0.00
REFINING SET # 65 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC -0.48 -0.09 -0.04 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.335
#1 29.641 0.306 0.306
#2 29.643 0.308 0.002
#3 29.664 0.330 0.022
#4 29.671 0.337 0.007
#5 29.674 0.340 0.003
#6 29.683 0.348 0.009
#7 29.683 0.348 0.000
#8 29.697 0.363 0.014
#9 29.706 0.371 0.009
#10 29.714 0.380 0.008
#11 29.734 0.400 0.020
#12 29.734 0.400 0.000
#13 29.737 0.402 0.002
#14 29.739 0.404 0.002
#15 29.739 0.405 0.000
#16 29.739 0.405 0.000
#17 29.741 0.407 0.002
#18 29.741 0.407 0.000
#19 29.742 0.407 0.000
#20 29.742 0.407 0.000
#21 29.742 0.407 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 21 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.335 29.742 0.407
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.5398 -0.0235 +1.6284 -0.0124 -0.0754 -0.0031 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.4 110.5 140.1 FRAC -0.49 -0.09 -0.04 BFAC 0.00
REFINING SET # 66 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 97.8 63.4 136.4 FRAC 0.30 -0.29 0.06 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.219
#1 30.488 1.270 1.270
#2 30.535 1.316 0.047
#3 30.898 1.680 0.363
#4 31.195 1.976 0.296
#5 31.298 2.079 0.103
#6 31.307 2.088 0.009
#7 31.311 2.092 0.004
#8 31.312 2.093 0.001
#9 31.314 2.096 0.002
#10 31.315 2.096 0.000
#11 31.315 2.096 0.000
#12 31.315 2.096 0.000
#13 31.315 2.096 0.000
#14 31.315 2.096 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.219 31.315 2.096
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.0626 +1.4776 -2.4522 +0.3305 -0.0060 +0.0529 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 68.7 135.9 FRAC 0.32 -0.30 0.06 BFAC 0.00
REFINING SET # 67 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.37 0.09 0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.007
#1 29.391 0.385 0.385
#2 29.438 0.431 0.047
#3 29.439 0.432 0.001
#4 29.439 0.433 0.001
#5 29.439 0.433 0.000
#6 29.442 0.435 0.002
#7 29.442 0.435 0.000
#8 29.444 0.437 0.002
#9 29.446 0.439 0.001
#10 29.446 0.439 0.001
#11 29.447 0.440 0.001
#12 29.447 0.440 0.000
#13 29.447 0.440 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.007 29.447 0.440
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5239 +0.5210 +0.9139 -0.0526 -0.0616 +0.0140 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.6 110.0 137.8 FRAC -0.38 0.09 0.03 BFAC 0.00
REFINING SET # 68 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 199.7 172.7 248.8 FRAC -0.06 0.08 0.43 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.850
#1 29.000 0.150 0.150
#2 29.049 0.199 0.049
#3 29.049 0.199 0.000
#4 29.092 0.242 0.043
#5 29.125 0.275 0.033
#6 29.149 0.299 0.024
#7 29.162 0.312 0.013
#8 29.168 0.317 0.005
#9 29.169 0.318 0.001
#10 29.169 0.319 0.000
#11 29.170 0.319 0.000
#12 29.170 0.319 0.000
#13 29.170 0.319 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.850 29.170 0.319
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7448 -1.6027 +0.6270 +0.0051 -0.0265 -0.0911 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 208.6 173.6 258.9 FRAC -0.06 0.08 0.43 BFAC 0.00
REFINING SET # 69 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.2 111.2 126.6 FRAC 0.28 0.52 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.859
#1 29.676 0.818 0.818
#2 29.739 0.880 0.062
#3 29.752 0.893 0.013
#4 29.792 0.933 0.040
#5 29.799 0.940 0.007
#6 29.800 0.941 0.001
#7 29.802 0.943 0.002
#8 29.803 0.944 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.859 29.803 0.944
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.8433 +0.7441 +0.1286 -0.2393 -0.0238 -0.0363 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.7 115.1 129.8 FRAC 0.27 0.52 0.50 BFAC 0.00
REFINING SET # 70 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.14 0.13 0.52 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.928
#1 29.729 0.801 0.801
#2 29.975 1.047 0.246
#3 30.149 1.222 0.175
#4 30.185 1.258 0.036
#5 30.202 1.274 0.016
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.928 30.202 1.274
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.2884 +1.7836 -1.1486 +0.0458 -0.2207 +0.0627 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.0 72.0 315.7 FRAC -0.14 0.12 0.52 BFAC 0.00
REFINING SET # 71 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 15.5 138.8 FRAC 0.47 0.10 0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.922
#1 31.295 2.373 2.373
#2 32.012 3.089 0.716
#3 32.105 3.183 0.094
#4 32.160 3.237 0.054
#5 32.183 3.261 0.023
#6 32.189 3.267 0.006
#7 32.193 3.271 0.004
#8 32.196 3.274 0.003
#9 32.199 3.277 0.003
#10 32.200 3.277 0.001
#11 32.200 3.278 0.000
#12 32.200 3.278 0.000
#13 32.200 3.278 0.000
#14 32.200 3.278 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.922 32.200 3.278
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.5302 +6.2149 +3.7689 -0.0512 +0.0667 -0.0641 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 300.1 11.8 112.9 FRAC 0.46 0.10 0.04 BFAC 0.00
REFINING SET # 72 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 112.6 149.9 FRAC 0.06 0.11 0.33 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.329
#1 29.485 0.155 0.155
#2 29.494 0.165 0.009
#3 29.567 0.237 0.073
#4 29.583 0.253 0.016
#5 29.584 0.255 0.001
#6 29.587 0.257 0.003
#7 29.587 0.258 0.001
#8 29.588 0.258 0.000
#9 29.588 0.258 0.000
#10 29.588 0.258 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.329 29.588 0.258
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.6470 -0.7364 -0.8044 +0.0855 +0.0093 +0.0499 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.1 112.2 147.9 FRAC 0.06 0.11 0.34 BFAC 0.00
REFINING SET # 73 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.1 28.0 137.0 FRAC -0.43 -0.01 0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.199
#1 29.993 0.794 0.794
#2 30.131 0.932 0.138
#3 30.131 0.932 0.000
#4 30.311 1.112 0.180
#5 30.324 1.125 0.013
#6 30.333 1.134 0.009
#7 30.334 1.135 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.199 30.334 1.135
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.9292 +1.7937 +0.4302 -0.0035 -0.0265 -0.2582 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.2 24.3 133.0 FRAC -0.43 -0.02 0.03 BFAC 0.00
REFINING SET # 74 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.26 0.02 0.45 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.149
#1 29.613 0.464 0.464
#2 29.784 0.635 0.172
#3 29.912 0.763 0.127
#4 29.931 0.782 0.020
#5 29.957 0.808 0.026
#6 29.960 0.811 0.003
#7 29.960 0.812 0.001
#8 29.961 0.812 0.000
#9 29.961 0.812 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.149 29.961 0.812
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.9444 -3.5004 +0.7835 -0.0856 -0.0258 +0.0154 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.5 76.9 314.1 FRAC -0.27 0.02 0.45 BFAC 0.00
REFINING SET # 75 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.3 112.3 150.4 FRAC -0.25 0.24 0.20 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.101
#1 33.088 3.987 3.987
#2 34.477 5.376 1.389
#3 34.544 5.443 0.067
#4 34.599 5.497 0.055
#5 34.606 5.505 0.007
#6 34.610 5.508 0.004
#7 34.612 5.511 0.002
#8 34.614 5.512 0.001
#9 34.616 5.515 0.003
#10 34.616 5.515 0.000
#11 34.616 5.515 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.101 34.616 5.515
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.3284 +4.1063 -6.2820 +0.0091 -0.1994 -0.0662 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.4 111.3 143.5 FRAC -0.26 0.23 0.19 BFAC 0.00
REFINING SET # 76 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.7 61.9 322.9 FRAC 0.18 0.53 0.56 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.051
#1 30.577 1.526 1.526
#2 30.829 1.779 0.253
#3 30.896 1.845 0.066
#4 30.936 1.885 0.040
#5 30.959 1.908 0.023
#6 30.960 1.909 0.001
#7 30.962 1.911 0.002
#8 30.963 1.912 0.001
#9 30.963 1.913 0.001
#10 30.963 1.913 0.000
#11 30.963 1.913 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.051 30.963 1.913
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.4360 +4.8219 +1.8404 +0.2649 -0.0788 -0.0320 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.7 66.4 324.0 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 77 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.43 -0.17 -0.08 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.431
#1 29.770 0.339 0.339
#2 29.830 0.399 0.060
#3 29.843 0.412 0.013
#4 29.845 0.414 0.003
#5 29.848 0.417 0.002
#6 29.850 0.419 0.002
#7 29.851 0.420 0.001
#8 29.852 0.421 0.001
#9 29.853 0.422 0.001
#10 29.853 0.423 0.000
#11 29.854 0.423 0.000
#12 29.854 0.423 0.000
#13 29.854 0.423 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.431 29.854 0.423
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3579 +1.6327 +1.2886 +0.0561 +0.0051 -0.0572 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 265.6 75.4 317.0 FRAC -0.43 -0.17 -0.09 BFAC 0.00
REFINING SET # 78 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 74.1 138.1 FRAC -0.27 -0.22 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.006
#1 30.368 1.362 1.362
#2 30.378 1.372 0.010
#3 30.395 1.389 0.016
#4 30.408 1.402 0.014
#5 30.409 1.403 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.006 30.409 1.403
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5555 +2.4869 -2.0065 -0.0501 -0.0379 +0.0499 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 278.9 75.4 135.7 FRAC -0.27 -0.22 -0.01 BFAC 0.00
REFINING SET # 79 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC -0.32 0.02 0.41 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.604
#1 28.947 0.343 0.343
#2 29.069 0.465 0.122
#3 29.081 0.477 0.012
#4 29.081 0.477 0.000
#5 29.082 0.478 0.001
#6 29.084 0.480 0.002
#7 29.085 0.481 0.001
#8 29.086 0.481 0.000
#9 29.086 0.482 0.000
#10 29.086 0.482 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.604 29.086 0.482
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5998 -0.4659 -0.7865 -0.0841 +0.1422 -0.0774 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.1 68.6 132.3 FRAC -0.32 0.02 0.41 BFAC 0.00
REFINING SET # 80 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC 0.37 -0.09 -0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.953
#1 29.458 0.505 0.505
#2 29.595 0.642 0.137
#3 29.623 0.671 0.028
#4 29.646 0.693 0.023
#5 29.651 0.698 0.005
#6 29.652 0.700 0.002
#7 29.654 0.701 0.002
#8 29.658 0.705 0.004
#9 29.658 0.705 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.953 29.658 0.705
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3864 +1.1002 +0.6445 +0.0060 +0.1216 -0.0184 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.3 114.4 317.5 FRAC 0.38 -0.09 -0.03 BFAC 0.00
REFINING SET # 81 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.30 -0.46 0.08 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.774 29.766 0.992
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.9509 -1.0215 +2.0960 -0.1608 -0.0123 +0.0153 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.8 111.5 140.1 FRAC -0.31 -0.46 0.08 BFAC 0.00
REFINING SET # 82 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.35 0.31 -0.18 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.616 29.232 0.617
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.7992 -0.3128 -0.7438 -0.0221 +0.1089 +0.2590 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.9 71.6 316.2 FRAC 0.35 0.32 -0.17 BFAC 0.00
REFINING SET # 83 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.13 -0.13 -0.52 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.820 30.301 1.482
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.9623 -2.0948 -1.0703 -0.0333 +0.2287 -0.0635 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.8 70.8 134.1 FRAC 0.13 -0.13 -0.52 BFAC 0.00
REFINING SET # 84 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.28 0.50 0.50 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.146 29.644 0.498
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6203 -0.2814 -1.2532 -0.0007 -0.0480 +0.0535 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 72.2 315.0 FRAC 0.28 0.50 0.50 BFAC 0.00
REFINING SET # 85 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.46 -0.24 0.08 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 24 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.787 32.385 3.598
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3653 +3.3045 -2.2845 -1.6278 -1.0008 -0.5659 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 71.5 315.1 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 86 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC -0.15 0.00 -0.46 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.573 29.516 0.943
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3853 +1.9842 +0.9356 +0.1775 +0.0420 +0.0169 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 196.5 170.0 252.1 FRAC -0.14 0.01 -0.46 BFAC 0.00
REFINING SET # 87 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC -0.58 -0.30 0.06 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.926 32.385 3.458
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -7.1568 -0.3099 -1.5871 +0.1430 +0.0502 -0.2368 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 71.4 315.1 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 88 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 81.2 71.9 328.2 FRAC 0.19 0.54 0.56 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 20 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.745 30.960 2.215
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9878 -5.6661 -4.3058 +0.0287 -0.1993 -0.0191 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.3 67.0 324.4 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 89 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.40 0.37 0.12 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.777 29.095 0.318
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.0923 +0.1175 +0.9779 -0.0036 -0.0111 -0.0253 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 112.8 141.3 FRAC 0.40 0.37 0.12 BFAC 0.00
REFINING SET # 90 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC 0.09 0.11 0.33 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.968 29.472 0.504
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0983 -0.8880 -1.3474 +0.0331 +0.0097 +0.0059 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 83.1 35.6 143.3 FRAC 0.09 0.11 0.33 BFAC 0.00
REFINING SET # 91 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.5 78.7 140.0 FRAC -0.36 -0.32 0.18 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.658 30.011 1.353
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2060 +1.3458 -3.0738 +0.0542 +0.0005 -0.0562 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.8 80.4 137.2 FRAC -0.36 -0.32 0.17 BFAC 0.00
REFINING SET # 92 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 278.4 72.8 131.8 FRAC -0.27 -0.22 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.941 30.391 1.450
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.8598 -0.4537 +1.9442 -0.0241 -0.0258 -0.0363 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 279.0 74.9 135.4 FRAC -0.27 -0.22 -0.01 BFAC 0.00
REFINING SET # 93 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 291.4 10.5 120.2 FRAC 0.49 0.09 0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.950 31.510 2.559
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.1528 -0.6625 -6.6981 +0.1718 -0.0700 +0.1476 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 282.7 15.0 124.0 FRAC 0.49 0.08 0.04 BFAC 0.00
REFINING SET # 94 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.05 0.12 0.34 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.872 29.683 0.811
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3696 -0.8279 +2.3712 +0.1969 +0.0544 -0.1303 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 114.1 143.9 FRAC 0.06 0.12 0.34 BFAC 0.00
REFINING SET # 95 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC 0.17 0.02 0.46 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.973 29.748 0.775
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2156 -1.0220 +1.4464 +0.1959 -0.0375 +0.0205 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.4 79.4 135.9 FRAC 0.17 0.01 0.46 BFAC 0.00
REFINING SET # 96 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.50 -0.26 0.07 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.050 31.906 2.856
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2849 -1.1207 -3.7471 -1.1771 -0.6598 -0.1990 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.4 70.3 315.5 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 81 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.30 -0.46 0.08 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.774
#1 29.429 0.654 0.654
#2 29.660 0.886 0.231
#3 29.749 0.975 0.089
#4 29.757 0.982 0.007
#5 29.766 0.991 0.009
#6 29.766 0.992 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.774 29.766 0.992
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.9509 -1.0215 +2.0960 -0.1608 -0.0123 +0.0153 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.8 111.5 140.1 FRAC -0.31 -0.46 0.08 BFAC 0.00
REFINING SET # 82 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.35 0.31 -0.18 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.616
#1 28.927 0.312 0.312
#2 29.065 0.450 0.138
#3 29.171 0.555 0.105
#4 29.211 0.595 0.040
#5 29.225 0.609 0.014
#6 29.231 0.615 0.006
#7 29.231 0.616 0.000
#8 29.232 0.616 0.000
#9 29.232 0.616 0.000
#10 29.232 0.616 0.000
#11 29.232 0.617 0.000
#12 29.232 0.617 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.616 29.232 0.617
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.7992 -0.3128 -0.7438 -0.0221 +0.1089 +0.2590 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.9 71.6 316.2 FRAC 0.35 0.32 -0.17 BFAC 0.00
REFINING SET # 83 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.13 -0.13 -0.52 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.820
#1 29.654 0.834 0.834
#2 30.258 1.438 0.604
#3 30.289 1.469 0.032
#4 30.292 1.472 0.002
#5 30.300 1.480 0.009
#6 30.301 1.481 0.000
#7 30.301 1.481 0.000
#8 30.301 1.481 0.000
#9 30.301 1.482 0.000
#10 30.301 1.482 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.820 30.301 1.482
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.9623 -2.0948 -1.0703 -0.0333 +0.2287 -0.0635 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.8 70.8 134.1 FRAC 0.13 -0.13 -0.52 BFAC 0.00
REFINING SET # 84 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.28 0.50 0.50 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.146
#1 29.577 0.431 0.431
#2 29.614 0.468 0.037
#3 29.617 0.471 0.002
#4 29.638 0.492 0.021
#5 29.643 0.497 0.005
#6 29.644 0.498 0.001
#7 29.644 0.498 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.146 29.644 0.498
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6203 -0.2814 -1.2532 -0.0007 -0.0480 +0.0535 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 72.2 315.0 FRAC 0.28 0.50 0.50 BFAC 0.00
REFINING SET # 85 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.46 -0.24 0.08 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.787
#1 29.756 0.969 0.969
#2 29.980 1.193 0.224
#3 30.028 1.241 0.048
#4 30.113 1.326 0.085
#5 30.178 1.391 0.065
#6 30.252 1.465 0.074
#7 31.281 2.494 1.029
#8 31.677 2.890 0.396
#9 31.916 3.128 0.239
#10 32.096 3.309 0.181
#11 32.229 3.442 0.133
#12 32.291 3.504 0.062
#13 32.347 3.560 0.056
#14 32.363 3.576 0.016
#15 32.368 3.581 0.005
#16 32.372 3.584 0.003
#17 32.379 3.592 0.008
#18 32.383 3.595 0.003
#19 32.384 3.597 0.001
#20 32.384 3.597 0.000
#21 32.384 3.597 0.000
#22 32.385 3.598 0.000
#23 32.385 3.598 0.000
#24 32.385 3.598 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 24 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.787 32.385 3.598
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3653 +3.3045 -2.2845 -1.6278 -1.0008 -0.5659 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 71.5 315.1 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 86 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC -0.15 0.00 -0.46 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.573
#1 29.170 0.598 0.598
#2 29.392 0.819 0.221
#3 29.405 0.833 0.013
#4 29.495 0.922 0.090
#5 29.504 0.932 0.010
#6 29.506 0.933 0.001
#7 29.510 0.938 0.004
#8 29.513 0.940 0.002
#9 29.513 0.941 0.000
#10 29.516 0.943 0.003
#11 29.516 0.943 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.573 29.516 0.943
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3853 +1.9842 +0.9356 +0.1775 +0.0420 +0.0169 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 196.5 170.0 252.1 FRAC -0.14 0.01 -0.46 BFAC 0.00
REFINING SET # 87 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC -0.58 -0.30 0.06 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.926
#1 31.423 2.497 2.497
#2 31.773 2.847 0.350
#3 32.305 3.379 0.532
#4 32.343 3.417 0.038
#5 32.360 3.433 0.017
#6 32.372 3.446 0.012
#7 32.382 3.455 0.010
#8 32.384 3.457 0.002
#9 32.385 3.458 0.001
#10 32.385 3.458 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.926 32.385 3.458
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -7.1568 -0.3099 -1.5871 +0.1430 +0.0502 -0.2368 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 71.4 315.1 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 88 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 81.2 71.9 328.2 FRAC 0.19 0.54 0.56 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.745
#1 29.959 1.214 1.214
#2 30.377 1.632 0.418
#3 30.494 1.749 0.117
#4 30.619 1.874 0.125
#5 30.675 1.930 0.056
#6 30.731 1.986 0.056
#7 30.744 1.999 0.013
#8 30.759 2.013 0.014
#9 30.764 2.018 0.005
#10 30.777 2.032 0.013
#11 30.809 2.063 0.032
#12 30.864 2.119 0.055
#13 30.864 2.119 0.000
#14 30.932 2.186 0.068
#15 30.943 2.198 0.011
#16 30.956 2.211 0.013
#17 30.958 2.213 0.002
#18 30.960 2.214 0.002
#19 30.960 2.215 0.000
#20 30.960 2.215 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 20 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.745 30.960 2.215
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9878 -5.6661 -4.3058 +0.0287 -0.1993 -0.0191 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.3 67.0 324.4 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 89 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.40 0.37 0.12 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.777
#1 29.070 0.293 0.293
#2 29.078 0.302 0.009
#3 29.091 0.314 0.013
#4 29.094 0.317 0.002
#5 29.094 0.317 0.000
#6 29.094 0.318 0.001
#7 29.095 0.318 0.000
#8 29.095 0.318 0.000
#9 29.095 0.318 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.777 29.095 0.318
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.0923 +0.1175 +0.9779 -0.0036 -0.0111 -0.0253 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 112.8 141.3 FRAC 0.40 0.37 0.12 BFAC 0.00
REFINING SET # 90 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC 0.09 0.11 0.33 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.968
#1 29.353 0.385 0.385
#2 29.395 0.427 0.042
#3 29.467 0.499 0.072
#4 29.472 0.504 0.005
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.968 29.472 0.504
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0983 -0.8880 -1.3474 +0.0331 +0.0097 +0.0059 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 83.1 35.6 143.3 FRAC 0.09 0.11 0.33 BFAC 0.00
REFINING SET # 91 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.5 78.7 140.0 FRAC -0.36 -0.32 0.18 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.658
#1 29.659 1.001 1.001
#2 29.667 1.009 0.008
#3 30.000 1.342 0.333
#4 30.007 1.349 0.007
#5 30.009 1.351 0.002
#6 30.010 1.352 0.002
#7 30.011 1.353 0.001
#8 30.011 1.353 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.658 30.011 1.353
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.2060 +1.3458 -3.0738 +0.0542 +0.0005 -0.0562 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.8 80.4 137.2 FRAC -0.36 -0.32 0.17 BFAC 0.00
REFINING SET # 92 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 278.4 72.8 131.8 FRAC -0.27 -0.22 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.941
#1 30.255 1.314 1.314
#2 30.312 1.372 0.057
#3 30.367 1.426 0.055
#4 30.391 1.450 0.023
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.941 30.391 1.450
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.8598 -0.4537 +1.9442 -0.0241 -0.0258 -0.0363 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 279.0 74.9 135.4 FRAC -0.27 -0.22 -0.01 BFAC 0.00
REFINING SET # 93 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 291.4 10.5 120.2 FRAC 0.49 0.09 0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.950
#1 29.382 0.432 0.432
#2 29.382 0.432 0.000
#3 29.849 0.898 0.467
#4 30.230 1.279 0.381
#5 31.191 2.241 0.962
#6 31.253 2.303 0.062
#7 31.475 2.525 0.222
#8 31.506 2.555 0.030
#9 31.507 2.557 0.001
#10 31.509 2.559 0.002
#11 31.510 2.559 0.000
#12 31.510 2.559 0.000
#13 31.510 2.559 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.950 31.510 2.559
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.1528 -0.6625 -6.6981 +0.1718 -0.0700 +0.1476 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 282.7 15.0 124.0 FRAC 0.49 0.08 0.04 BFAC 0.00
REFINING SET # 94 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.05 0.12 0.34 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.872
#1 29.349 0.477 0.477
#2 29.592 0.720 0.243
#3 29.665 0.793 0.073
#4 29.672 0.799 0.007
#5 29.675 0.803 0.003
#6 29.681 0.809 0.006
#7 29.682 0.810 0.001
#8 29.683 0.810 0.001
#9 29.683 0.811 0.000
#10 29.683 0.811 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.872 29.683 0.811
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3696 -0.8279 +2.3712 +0.1969 +0.0544 -0.1303 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 114.1 143.9 FRAC 0.06 0.12 0.34 BFAC 0.00
REFINING SET # 95 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC 0.17 0.02 0.46 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.973
#1 29.596 0.623 0.623
#2 29.716 0.743 0.120
#3 29.734 0.761 0.018
#4 29.735 0.762 0.001
#5 29.745 0.772 0.010
#6 29.748 0.775 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.973 29.748 0.775
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2156 -1.0220 +1.4464 +0.1959 -0.0375 +0.0205 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.4 79.4 135.9 FRAC 0.17 0.01 0.46 BFAC 0.00
REFINING SET # 96 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.50 -0.26 0.07 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 29.050
#1 30.210 1.160 1.160
#2 30.396 1.346 0.186
#3 30.551 1.502 0.155
#4 30.673 1.623 0.121
#5 30.855 1.805 0.182
#6 31.838 2.788 0.982
#7 31.906 2.856 0.069
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
29.050 31.906 2.856
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2849 -1.1207 -3.7471 -1.1771 -0.6598 -0.1990 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.4 70.3 315.5 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 97 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.53 -0.08 -0.03 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.471 38.409 9.938
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +11.0209 +5.4494 +6.9551 -0.5995 -0.1705 -0.0519 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.6 109.4 153.9 FRAC -0.57 -0.09 -0.02 BFAC 0.00
REFINING SET # 98 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.00 -0.37 0.05 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.352 28.984 0.632
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6646 -1.1987 +0.0505 +0.0334 -0.0233 -0.0184 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 99.6 69.0 133.8 FRAC 0.00 -0.37 0.05 BFAC 0.00
REFINING SET # 99 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC 0.43 0.02 -0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.673 30.313 1.640
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3586 +0.4621 -3.4533 -0.0027 -0.0426 +0.1193 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.2 109.0 137.7 FRAC 0.43 0.01 -0.03 BFAC 0.00
REFINING SET # 100 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 74.1 138.1 FRAC 0.16 0.01 0.46 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.364 29.329 0.965
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.9558 -0.5034 -3.3203 +0.2585 +0.0089 -0.0735 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.5 75.4 135.2 FRAC 0.17 0.01 0.46 BFAC 0.00
REFINING SET # 101 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 79.7 138.5 FRAC -0.48 -0.11 -0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.919 32.655 3.736
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6817 +2.6089 -4.9999 -0.0134 -0.0538 +0.0452 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.0 83.6 134.6 FRAC -0.48 -0.11 -0.04 BFAC 0.00
REFINING SET # 102 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 291.4 10.5 120.2 FRAC 0.48 0.19 0.11 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.451 28.610 0.160
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.8159 +1.1638 +0.2760 +0.0283 -0.0280 -0.0261 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 298.5 9.8 112.8 FRAC 0.48 0.19 0.11 BFAC 0.00
REFINING SET # 103 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 115.1 146.5 FRAC 0.24 0.46 0.45 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.860 30.846 1.987
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.8897 +3.8885 -1.5859 +0.1773 +0.0243 +0.1023 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.1 111.9 143.5 FRAC 0.25 0.46 0.45 BFAC 0.00
REFINING SET # 104 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.27 0.22 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.145 29.986 1.841
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6455 -2.1076 -3.3171 +0.0172 +0.0632 -0.1041 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.4 117.0 138.3 FRAC 0.27 0.23 0.01 BFAC 0.00
REFINING SET # 105 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC -0.06 -0.53 -0.07 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.478 29.360 0.882
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.1799 +1.8322 -4.5815 -0.0731 -0.2607 +0.1665 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.3 115.0 132.8 FRAC -0.08 -0.54 -0.07 BFAC 0.00
REFINING SET # 106 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.46 -0.12 -0.31 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.433 33.329 4.896
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9324 +1.7087 -6.1768 +0.1290 -0.1616 -0.0067 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.0 112.2 137.2 FRAC -0.46 -0.13 -0.31 BFAC 0.00
REFINING SET # 107 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC -0.06 0.08 0.43 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.236 29.111 0.875
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.9513 +0.3327 -2.8687 +0.0800 -0.0070 -0.0251 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 198.3 172.9 248.7 FRAC -0.06 0.08 0.43 BFAC 0.00
REFINING SET # 108 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.28 -0.10 0.09 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.702 29.190 0.489
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5456 +2.3341 +0.7949 +0.0507 +0.0099 +0.0590 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 277.8 114.6 139.7 FRAC 0.29 -0.10 0.09 BFAC 0.00
REFINING SET # 109 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.21 -0.45 0.10 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.509 29.469 0.961
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.1844 -1.4590 -0.6918 -0.0321 +0.0092 +0.0333 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 74.2 316.2 FRAC -0.21 -0.45 0.10 BFAC 0.00
REFINING SET # 110 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC 0.36 0.24 0.15 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.610 29.292 0.682
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6449 -1.2590 -0.5546 +0.0686 +0.0012 +0.0254 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.3 69.0 320.7 FRAC 0.37 0.24 0.15 BFAC 0.00
REFINING SET # 111 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.4 117.3 125.9 FRAC 0.43 -0.03 -0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.486 29.469 0.983
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.5805 +1.3774 +5.5134 +0.1227 +0.0088 +0.3155 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.1 116.2 132.8 FRAC 0.44 -0.02 -0.03 BFAC 0.00
REFINING SET # 112 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.0 103.6 145.9 FRAC -0.31 -0.44 -0.12 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.005 29.476 1.471
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9638 -3.0617 -3.7438 -0.0300 +0.0379 -0.0913 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.5 107.4 143.2 FRAC -0.31 -0.44 -0.12 BFAC 0.00
REFINING SET # 97 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.53 -0.08 -0.03 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.471
#1 31.520 3.049 3.049
#2 35.829 7.358 4.309
#3 36.118 7.647 0.289
#4 38.067 9.596 1.949
#5 38.258 9.787 0.192
#6 38.328 9.857 0.070
#7 38.380 9.909 0.052
#8 38.381 9.910 0.001
#9 38.404 9.933 0.024
#10 38.406 9.935 0.002
#11 38.407 9.936 0.001
#12 38.408 9.937 0.001
#13 38.409 9.938 0.001
#14 38.409 9.938 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.471 38.409 9.938
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +11.0209 +5.4494 +6.9551 -0.5995 -0.1705 -0.0519 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.6 109.4 153.9 FRAC -0.57 -0.09 -0.02 BFAC 0.00
REFINING SET # 98 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.00 -0.37 0.05 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.352
#1 28.879 0.527 0.527
#2 28.903 0.551 0.024
#3 28.921 0.569 0.018
#4 28.944 0.592 0.023
#5 28.952 0.600 0.008
#6 28.979 0.628 0.028
#7 28.983 0.631 0.003
#8 28.983 0.631 0.000
#9 28.984 0.632 0.001
#10 28.984 0.632 0.000
#11 28.984 0.632 0.000
#12 28.984 0.632 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.352 28.984 0.632
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6646 -1.1987 +0.0505 +0.0334 -0.0233 -0.0184 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 99.6 69.0 133.8 FRAC 0.00 -0.37 0.05 BFAC 0.00
REFINING SET # 99 OF 256
------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC 0.43 0.02 -0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.673
#1 29.911 1.238 1.238
#2 30.025 1.352 0.114
#3 30.206 1.533 0.181
#4 30.258 1.585 0.052
#5 30.297 1.624 0.039
#6 30.309 1.637 0.013
#7 30.312 1.639 0.002
#8 30.312 1.639 0.000
#9 30.313 1.640 0.001
#10 30.313 1.640 0.000
#11 30.313 1.640 0.000
#12 30.313 1.640 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.673 30.313 1.640
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3586 +0.4621 -3.4533 -0.0027 -0.0426 +0.1193 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.2 109.0 137.7 FRAC 0.43 0.01 -0.03 BFAC 0.00
REFINING SET # 100 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 74.1 138.1 FRAC 0.16 0.01 0.46 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.364
#1 29.094 0.731 0.731
#2 29.187 0.823 0.093
#3 29.227 0.864 0.041
#4 29.227 0.864 0.000
#5 29.265 0.901 0.037
#6 29.293 0.930 0.029
#7 29.322 0.958 0.029
#8 29.329 0.965 0.007
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.364 29.329 0.965
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.9558 -0.5034 -3.3203 +0.2585 +0.0089 -0.0735 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.5 75.4 135.2 FRAC 0.17 0.01 0.46 BFAC 0.00
REFINING SET # 101 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 79.7 138.5 FRAC -0.48 -0.11 -0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.919
#1 32.132 3.213 3.213
#2 32.522 3.603 0.390
#3 32.633 3.714 0.111
#4 32.645 3.727 0.012
#5 32.647 3.729 0.002
#6 32.651 3.733 0.004
#7 32.653 3.735 0.002
#8 32.654 3.735 0.000
#9 32.654 3.736 0.000
#10 32.654 3.736 0.000
#11 32.655 3.736 0.000
#12 32.655 3.736 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.919 32.655 3.736
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6817 +2.6089 -4.9999 -0.0134 -0.0538 +0.0452 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.0 83.6 134.6 FRAC -0.48 -0.11 -0.04 BFAC 0.00
REFINING SET # 102 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 291.4 10.5 120.2 FRAC 0.48 0.19 0.11 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.451
#1 28.560 0.109 0.109
#2 28.560 0.109 0.000
#3 28.585 0.135 0.025
#4 28.600 0.149 0.014
#5 28.601 0.150 0.001
#6 28.609 0.159 0.008
#7 28.610 0.159 0.001
#8 28.610 0.160 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.451 28.610 0.160
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.8159 +1.1638 +0.2760 +0.0283 -0.0280 -0.0261 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 298.5 9.8 112.8 FRAC 0.48 0.19 0.11 BFAC 0.00
REFINING SET # 103 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 115.1 146.5 FRAC 0.24 0.46 0.45 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.860
#1 30.360 1.500 1.500
#2 30.405 1.545 0.045
#3 30.720 1.861 0.315
#4 30.795 1.935 0.074
#5 30.824 1.964 0.029
#6 30.831 1.972 0.008
#7 30.840 1.980 0.009
#8 30.843 1.984 0.003
#9 30.844 1.984 0.001
#10 30.845 1.985 0.001
#11 30.846 1.986 0.001
#12 30.846 1.987 0.000
#13 30.846 1.987 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.860 30.846 1.987
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.8897 +3.8885 -1.5859 +0.1773 +0.0243 +0.1023 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.1 111.9 143.5 FRAC 0.25 0.46 0.45 BFAC 0.00
REFINING SET # 104 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.27 0.22 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.145
#1 29.625 1.480 1.480
#2 29.776 1.632 0.152
#3 29.899 1.754 0.123
#4 29.963 1.818 0.064
#5 29.979 1.834 0.016
#6 29.980 1.835 0.001
#7 29.985 1.840 0.005
#8 29.985 1.840 0.000
#9 29.986 1.841 0.001
#10 29.986 1.841 0.000
#11 29.986 1.841 0.000
#12 29.986 1.841 0.000
#13 29.986 1.841 0.000
#14 29.986 1.841 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.145 29.986 1.841
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6455 -2.1076 -3.3171 +0.0172 +0.0632 -0.1041 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.4 117.0 138.3 FRAC 0.27 0.23 0.01 BFAC 0.00
REFINING SET # 105 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC -0.06 -0.53 -0.07 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.478
#1 28.551 0.073 0.073
#2 28.644 0.166 0.093
#3 28.663 0.185 0.019
#4 28.700 0.222 0.037
#5 28.700 0.222 0.000
#6 28.829 0.350 0.129
#7 28.829 0.350 0.000
#8 29.010 0.532 0.181
#9 29.187 0.709 0.178
#10 29.360 0.882 0.173
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.478 29.360 0.882
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.1799 +1.8322 -4.5815 -0.0731 -0.2607 +0.1665 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.3 115.0 132.8 FRAC -0.08 -0.54 -0.07 BFAC 0.00
REFINING SET # 106 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.46 -0.12 -0.31 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.433
#1 32.298 3.865 3.865
#2 33.130 4.697 0.833
#3 33.281 4.848 0.151
#4 33.320 4.887 0.039
#5 33.324 4.891 0.004
#6 33.328 4.895 0.005
#7 33.329 4.896 0.001
#8 33.329 4.896 0.000
#9 33.329 4.896 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.433 33.329 4.896
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9324 +1.7087 -6.1768 +0.1290 -0.1616 -0.0067 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.0 112.2 137.2 FRAC -0.46 -0.13 -0.31 BFAC 0.00
REFINING SET # 107 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC -0.06 0.08 0.43 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.236
#1 28.947 0.711 0.711
#2 29.062 0.826 0.115
#3 29.098 0.862 0.035
#4 29.100 0.864 0.002
#5 29.107 0.871 0.007
#6 29.108 0.872 0.001
#7 29.111 0.875 0.002
#8 29.111 0.875 0.000
#9 29.111 0.875 0.001
#10 29.111 0.875 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.236 29.111 0.875
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.9513 +0.3327 -2.8687 +0.0800 -0.0070 -0.0251 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 198.3 172.9 248.7 FRAC -0.06 0.08 0.43 BFAC 0.00
REFINING SET # 108 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.28 -0.10 0.09 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.702
#1 29.000 0.298 0.298
#2 29.145 0.443 0.145
#3 29.150 0.449 0.006
#4 29.169 0.467 0.019
#5 29.170 0.469 0.002
#6 29.175 0.474 0.005
#7 29.187 0.485 0.011
#8 29.190 0.488 0.003
#9 29.190 0.489 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.702 29.190 0.489
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5456 +2.3341 +0.7949 +0.0507 +0.0099 +0.0590 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 277.8 114.6 139.7 FRAC 0.29 -0.10 0.09 BFAC 0.00
REFINING SET # 109 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.21 -0.45 0.10 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.509
#1 29.312 0.803 0.803
#2 29.452 0.943 0.140
#3 29.454 0.945 0.002
#4 29.468 0.960 0.014
#5 29.469 0.960 0.000
#6 29.469 0.960 0.000
#7 29.469 0.960 0.000
#8 29.469 0.960 0.000
#9 29.469 0.961 0.000
#10 29.469 0.961 0.000
#11 29.469 0.961 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.509 29.469 0.961
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.1844 -1.4590 -0.6918 -0.0321 +0.0092 +0.0333 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 74.2 316.2 FRAC -0.21 -0.45 0.10 BFAC 0.00
REFINING SET # 110 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC 0.36 0.24 0.15 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.610
#1 29.209 0.600 0.600
#2 29.265 0.655 0.056
#3 29.286 0.676 0.021
#4 29.288 0.678 0.002
#5 29.290 0.680 0.002
#6 29.291 0.682 0.001
#7 29.292 0.682 0.000
#8 29.292 0.682 0.000
#9 29.292 0.682 0.000
#10 29.292 0.682 0.000
#11 29.292 0.682 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.610 29.292 0.682
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6449 -1.2590 -0.5546 +0.0686 +0.0012 +0.0254 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.3 69.0 320.7 FRAC 0.37 0.24 0.15 BFAC 0.00
REFINING SET # 111 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.4 117.3 125.9 FRAC 0.43 -0.03 -0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.486
#1 28.712 0.226 0.226
#2 28.845 0.359 0.133
#3 28.845 0.359 0.000
#4 28.955 0.469 0.110
#5 29.194 0.708 0.239
#6 29.229 0.743 0.036
#7 29.353 0.867 0.123
#8 29.450 0.964 0.097
#9 29.458 0.972 0.008
#10 29.464 0.977 0.005
#11 29.464 0.978 0.000
#12 29.466 0.980 0.002
#13 29.467 0.981 0.001
#14 29.468 0.982 0.001
#15 29.468 0.982 0.000
#16 29.469 0.983 0.000
#17 29.469 0.983 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.486 29.469 0.983
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.5805 +1.3774 +5.5134 +0.1227 +0.0088 +0.3155 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.1 116.2 132.8 FRAC 0.44 -0.02 -0.03 BFAC 0.00
REFINING SET # 112 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.0 103.6 145.9 FRAC -0.31 -0.44 -0.12 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.005
#1 29.055 1.050 1.050
#2 29.187 1.183 0.132
#3 29.435 1.430 0.247
#4 29.466 1.461 0.031
#5 29.474 1.469 0.008
#6 29.476 1.471 0.002
#7 29.476 1.471 0.000
#8 29.476 1.471 0.000
#9 29.476 1.471 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.005 29.476 1.471
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9638 -3.0617 -3.7438 -0.0300 +0.0379 -0.0913 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.5 107.4 143.2 FRAC -0.31 -0.44 -0.12 BFAC 0.00
REFINING SET # 113 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC 0.11 0.13 -0.22 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.803 30.225 1.422
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.5469 +0.3404 +0.1197 -0.0479 +0.1306 -0.0870 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 266.2 71.9 317.9 FRAC 0.11 0.13 -0.22 BFAC 0.00
REFINING SET # 114 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.06 -0.09 -0.43 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.445 29.780 1.335
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3624 +0.2875 -3.4415 -0.0003 +0.0320 +0.0960 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 72.6 312.0 FRAC 0.06 -0.08 -0.42 BFAC 0.00
REFINING SET # 115 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.17 0.21 0.22 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.333 29.034 0.701
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.2689 +0.9435 -1.9221 -0.0027 -0.0013 -0.0152 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.1 72.3 314.4 FRAC -0.17 0.21 0.22 BFAC 0.00
REFINING SET # 116 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.47 -0.24 0.08 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.808 32.385 3.576
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.4522 +0.0513 -3.7050 -1.5268 -0.9342 -0.5257 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 71.5 315.0 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 117 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC -0.08 -0.54 -0.07 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.263 29.684 1.421
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3018 +3.0823 -1.2314 -0.0467 -0.0497 +0.0631 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 116.1 131.0 FRAC -0.08 -0.54 -0.07 BFAC 0.00
REFINING SET # 118 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC 0.55 0.30 0.10 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.582 30.027 1.445
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.5517 -2.4445 -0.9047 -0.0271 +0.0169 +0.0951 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 73.4 316.2 FRAC 0.55 0.30 0.10 BFAC 0.00
REFINING SET # 119 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.17 -0.05 -0.44 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.539 31.245 2.706
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9713 -6.7968 -0.1831 +0.2223 +0.0628 +0.0358 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.9 72.0 315.9 FRAC -0.16 -0.05 -0.44 BFAC 0.00
REFINING SET # 120 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.42 -0.13 0.47 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.399 28.459 0.060
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5160 -0.3863 +0.3085 -0.0820 -0.0402 -0.0041 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.5 74.0 315.6 FRAC 0.41 -0.13 0.47 BFAC 0.00
REFINING SET # 121 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.0 103.6 145.9 FRAC 0.25 0.46 0.45 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.375 30.847 2.472
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1542 -0.8429 -6.9831 +0.0766 -0.2249 +0.0249 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.1 111.9 143.5 FRAC 0.25 0.46 0.45 BFAC 0.00
REFINING SET # 122 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.44 0.06 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.213 28.540 0.327
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6796 -0.0178 +1.1659 +0.0860 -0.0408 +0.1561 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.6 66.6 133.1 FRAC 0.45 0.07 0.01 BFAC 0.00
REFINING SET # 123 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.01 0.36 -0.05 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.268 29.293 1.025
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.1826 +2.4612 -1.1724 -0.1187 +0.0397 +0.0117 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.8 74.1 314.3 FRAC -0.02 0.36 -0.05 BFAC 0.00
REFINING SET # 124 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.70 -0.34 -0.30 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.477 30.612 2.135
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.8930 +0.5152 -3.3454 -0.0344 +0.0353 +0.0101 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.7 139.3 FRAC -0.70 -0.35 -0.30 BFAC 0.00
REFINING SET # 125 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.22 0.22 -0.44 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.321 29.203 0.882
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3944 -0.4441 -0.7872 -0.0765 -0.0660 +0.0084 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 71.9 315.9 FRAC -0.22 0.22 -0.44 BFAC 0.00
REFINING SET # 126 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 78.6 78.4 329.1 FRAC -0.37 -0.08 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.486 28.885 0.399
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5898 -1.8951 -0.5731 -0.0995 +0.0809 +0.0524 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 80.5 77.8 328.2 FRAC -0.37 -0.08 -0.01 BFAC 0.00
REFINING SET # 127 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.37 -0.25 -0.19 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.257 28.998 0.741
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.8442 -1.3364 +0.6253 +0.0333 +0.0483 +0.0629 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.3 118.8 141.6 FRAC 0.38 -0.24 -0.19 BFAC 0.00
REFINING SET # 128 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 81.2 71.9 328.2 FRAC 0.17 -0.22 -0.22 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.377 28.992 0.615
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.8222 +1.2583 +0.6567 +0.0184 +0.0232 -0.0010 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 78.8 70.7 330.9 FRAC 0.17 -0.22 -0.22 BFAC 0.00
REFINING SET # 113 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC 0.11 0.13 -0.22 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.803
#1 29.131 0.327 0.327
#2 30.103 1.299 0.972
#3 30.121 1.318 0.019
#4 30.201 1.398 0.080
#5 30.224 1.420 0.023
#6 30.225 1.421 0.001
#7 30.225 1.422 0.001
#8 30.225 1.422 0.000
#9 30.225 1.422 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.803 30.225 1.422
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.5469 +0.3404 +0.1197 -0.0479 +0.1306 -0.0870 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 266.2 71.9 317.9 FRAC 0.11 0.13 -0.22 BFAC 0.00
REFINING SET # 114 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.06 -0.09 -0.43 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.445
#1 29.674 1.229 1.229
#2 29.767 1.322 0.094
#3 29.777 1.332 0.010
#4 29.779 1.333 0.002
#5 29.780 1.334 0.001
#6 29.780 1.334 0.000
#7 29.780 1.335 0.000
#8 29.780 1.335 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.445 29.780 1.335
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3624 +0.2875 -3.4415 -0.0003 +0.0320 +0.0960 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 72.6 312.0 FRAC 0.06 -0.08 -0.42 BFAC 0.00
REFINING SET # 115 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.17 0.21 0.22 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.333
#1 28.943 0.610 0.610
#2 28.985 0.652 0.042
#3 29.001 0.669 0.017
#4 29.015 0.682 0.013
#5 29.026 0.693 0.011
#6 29.026 0.694 0.001
#7 29.032 0.699 0.005
#8 29.032 0.700 0.001
#9 29.033 0.700 0.001
#10 29.034 0.701 0.000
#11 29.034 0.701 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.333 29.034 0.701
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.2689 +0.9435 -1.9221 -0.0027 -0.0013 -0.0152 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.1 72.3 314.4 FRAC -0.17 0.21 0.22 BFAC 0.00
REFINING SET # 116 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.47 -0.24 0.08 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.808
#1 30.018 1.209 1.209
#2 30.050 1.242 0.033
#3 30.134 1.326 0.084
#4 30.162 1.353 0.028
#5 30.191 1.382 0.029
#6 30.367 1.559 0.176
#7 30.367 1.559 0.000
#8 30.421 1.612 0.054
#9 30.493 1.685 0.072
#10 31.131 2.323 0.638
#11 31.349 2.541 0.218
#12 31.578 2.769 0.229
#13 32.136 3.327 0.558
#14 32.374 3.565 0.238
#15 32.380 3.571 0.006
#16 32.383 3.574 0.003
#17 32.383 3.574 0.000
#18 32.385 3.576 0.002
#19 32.385 3.576 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.808 32.385 3.576
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.4522 +0.0513 -3.7050 -1.5268 -0.9342 -0.5257 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 71.5 315.0 FRAC -0.57 -0.30 0.06 BFAC 0.00
REFINING SET # 117 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC -0.08 -0.54 -0.07 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.263
#1 29.500 1.237 1.237
#2 29.635 1.372 0.135
#3 29.655 1.392 0.020
#4 29.673 1.410 0.018
#5 29.674 1.411 0.001
#6 29.683 1.420 0.009
#7 29.684 1.420 0.000
#8 29.684 1.421 0.000
#9 29.684 1.421 0.000
#10 29.684 1.421 0.000
#11 29.684 1.421 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.263 29.684 1.421
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3018 +3.0823 -1.2314 -0.0467 -0.0497 +0.0631 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 116.1 131.0 FRAC -0.08 -0.54 -0.07 BFAC 0.00
REFINING SET # 118 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC 0.55 0.30 0.10 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.582
#1 29.924 1.341 1.341
#2 30.004 1.422 0.080
#3 30.020 1.438 0.016
#4 30.027 1.444 0.006
#5 30.027 1.445 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.582 30.027 1.445
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.5517 -2.4445 -0.9047 -0.0271 +0.0169 +0.0951 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 73.4 316.2 FRAC 0.55 0.30 0.10 BFAC 0.00
REFINING SET # 119 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.17 -0.05 -0.44 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.539
#1 30.167 1.629 1.629
#2 30.875 2.336 0.707
#3 30.921 2.382 0.046
#4 31.207 2.668 0.286
#5 31.209 2.670 0.002
#6 31.236 2.697 0.027
#7 31.241 2.702 0.005
#8 31.242 2.703 0.001
#9 31.243 2.705 0.002
#10 31.244 2.705 0.001
#11 31.244 2.706 0.000
#12 31.244 2.706 0.000
#13 31.245 2.706 0.000
#14 31.245 2.706 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.539 31.245 2.706
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9713 -6.7968 -0.1831 +0.2223 +0.0628 +0.0358 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.9 72.0 315.9 FRAC -0.16 -0.05 -0.44 BFAC 0.00
REFINING SET # 120 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.42 -0.13 0.47 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.399
#1 28.441 0.042 0.042
#2 28.443 0.044 0.002
#3 28.453 0.054 0.010
#4 28.455 0.056 0.002
#5 28.458 0.058 0.002
#6 28.458 0.059 0.001
#7 28.459 0.059 0.001
#8 28.459 0.060 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.399 28.459 0.060
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5160 -0.3863 +0.3085 -0.0820 -0.0402 -0.0041 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.5 74.0 315.6 FRAC 0.41 -0.13 0.47 BFAC 0.00
REFINING SET # 121 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.0 103.6 145.9 FRAC 0.25 0.46 0.45 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.375
#1 30.002 1.627 1.627
#2 30.216 1.841 0.214
#3 30.584 2.209 0.368
#4 30.770 2.395 0.186
#5 30.800 2.426 0.031
#6 30.815 2.440 0.015
#7 30.825 2.450 0.010
#8 30.841 2.466 0.016
#9 30.843 2.468 0.003
#10 30.843 2.469 0.000
#11 30.845 2.470 0.002
#12 30.846 2.471 0.000
#13 30.846 2.471 0.000
#14 30.846 2.471 0.000
#15 30.846 2.472 0.000
#16 30.847 2.472 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.375 30.847 2.472
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1542 -0.8429 -6.9831 +0.0766 -0.2249 +0.0249 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.1 111.9 143.5 FRAC 0.25 0.46 0.45 BFAC 0.00
REFINING SET # 122 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.44 0.06 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.213
#1 28.504 0.291 0.291
#2 28.523 0.311 0.020
#3 28.532 0.320 0.009
#4 28.533 0.320 0.000
#5 28.538 0.326 0.006
#6 28.540 0.327 0.002
#7 28.540 0.327 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.213 28.540 0.327
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6796 -0.0178 +1.1659 +0.0860 -0.0408 +0.1561 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.6 66.6 133.1 FRAC 0.45 0.07 0.01 BFAC 0.00
REFINING SET # 123 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.01 0.36 -0.05 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.268
#1 28.850 0.582 0.582
#2 29.237 0.969 0.387
#3 29.290 1.022 0.053
#4 29.290 1.022 0.000
#5 29.292 1.024 0.002
#6 29.293 1.025 0.001
#7 29.293 1.025 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.268 29.293 1.025
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.1826 +2.4612 -1.1724 -0.1187 +0.0397 +0.0117 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.8 74.1 314.3 FRAC -0.02 0.36 -0.05 BFAC 0.00
REFINING SET # 124 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.70 -0.34 -0.30 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.477
#1 30.449 1.972 1.972
#2 30.595 2.118 0.146
#3 30.605 2.128 0.010
#4 30.609 2.133 0.004
#5 30.611 2.135 0.002
#6 30.612 2.135 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.477 30.612 2.135
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.8930 +0.5152 -3.3454 -0.0344 +0.0353 +0.0101 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.7 139.3 FRAC -0.70 -0.35 -0.30 BFAC 0.00
REFINING SET # 125 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.22 0.22 -0.44 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.321
#1 29.091 0.770 0.770
#2 29.159 0.838 0.068
#3 29.181 0.860 0.022
#4 29.182 0.861 0.001
#5 29.202 0.881 0.020
#6 29.203 0.882 0.001
#7 29.203 0.882 0.000
#8 29.203 0.882 0.000
#9 29.203 0.882 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.321 29.203 0.882
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3944 -0.4441 -0.7872 -0.0765 -0.0660 +0.0084 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 71.9 315.9 FRAC -0.22 0.22 -0.44 BFAC 0.00
REFINING SET # 126 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 78.6 78.4 329.1 FRAC -0.37 -0.08 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.486
#1 28.636 0.149 0.149
#2 28.802 0.316 0.167
#3 28.834 0.348 0.032
#4 28.860 0.374 0.026
#5 28.870 0.384 0.010
#6 28.872 0.386 0.002
#7 28.876 0.390 0.004
#8 28.881 0.395 0.005
#9 28.884 0.398 0.003
#10 28.884 0.398 0.000
#11 28.885 0.399 0.001
#12 28.885 0.399 0.000
#13 28.885 0.399 0.000
#14 28.885 0.399 0.000
#15 28.885 0.399 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.486 28.885 0.399
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5898 -1.8951 -0.5731 -0.0995 +0.0809 +0.0524 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 80.5 77.8 328.2 FRAC -0.37 -0.08 -0.01 BFAC 0.00
REFINING SET # 127 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC 0.37 -0.25 -0.19 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.257
#1 28.790 0.534 0.534
#2 28.916 0.659 0.126
#3 28.974 0.717 0.058
#4 28.991 0.735 0.017
#5 28.993 0.736 0.002
#6 28.993 0.736 0.000
#7 28.997 0.740 0.004
#8 28.998 0.741 0.001
#9 28.998 0.741 0.000
#10 28.998 0.741 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.257 28.998 0.741
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.8442 -1.3364 +0.6253 +0.0333 +0.0483 +0.0629 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.3 118.8 141.6 FRAC 0.38 -0.24 -0.19 BFAC 0.00
REFINING SET # 128 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 81.2 71.9 328.2 FRAC 0.17 -0.22 -0.22 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.377
#1 28.850 0.473 0.473
#2 28.982 0.605 0.131
#3 28.987 0.610 0.005
#4 28.991 0.614 0.003
#5 28.992 0.615 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.377 28.992 0.615
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.8222 +1.2583 +0.6567 +0.0184 +0.0232 -0.0010 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 78.8 70.7 330.9 FRAC 0.17 -0.22 -0.22 BFAC 0.00
REFINING SET # 129 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.34 -0.05 -0.13 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.274 31.054 2.780
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.6231 -2.3255 -3.1966 -0.1401 -0.0373 -0.0928 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 71.5 314.9 FRAC -0.35 -0.06 -0.13 BFAC 0.00
REFINING SET # 130 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.14 0.12 0.52 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.386 30.220 1.834
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3542 -1.2586 -2.2712 +0.0372 -0.0499 +0.0277 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.8 72.0 316.1 FRAC -0.14 0.12 0.52 BFAC 0.00
REFINING SET # 131 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC 0.21 -0.22 0.44 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.303 28.883 0.580
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3834 +1.4946 -0.8066 +0.0630 +0.0449 -0.0115 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 258.9 110.6 317.8 FRAC 0.22 -0.22 0.44 BFAC 0.00
REFINING SET # 132 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.54 -0.22 -0.08 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.039 28.432 0.393
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.9763 +1.1034 -1.4029 -0.0154 +0.0969 +0.0502 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.5 109.3 134.4 FRAC -0.54 -0.21 -0.08 BFAC 0.00
REFINING SET # 133 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.4 117.3 125.9 FRAC -0.08 -0.54 -0.06 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.299 29.685 1.385
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.2861 +2.0368 +3.9748 +0.0599 +0.0873 -0.2756 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 116.0 130.8 FRAC -0.08 -0.54 -0.07 BFAC 0.00
REFINING SET # 134 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.22 -0.15 -0.32 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.486 30.390 1.904
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.6748 +0.5848 +2.4083 +0.1807 +0.1274 +0.1119 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 117.7 136.2 FRAC 0.24 -0.13 -0.31 BFAC 0.00
REFINING SET # 135 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 341.4 14.4 78.6 FRAC 0.04 0.07 0.48 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.751 29.596 0.845
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.4328 -1.0439 +1.0512 -0.1145 -0.0356 -0.0033 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 347.1 11.9 72.8 FRAC 0.03 0.07 0.48 BFAC 0.00
REFINING SET # 136 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 316.8 15.3 102.6 FRAC -0.32 -0.18 0.43 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.503 30.104 1.601
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.4703 -0.2480 +2.6748 -0.1436 +0.1614 -0.0318 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 316.2 17.6 107.9 FRAC -0.32 -0.17 0.42 BFAC 0.00
REFINING SET # 137 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.44 -0.02 -0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.328 29.469 1.140
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.5711 +2.4758 +0.2228 +0.0253 -0.1000 +0.1093 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.2 116.3 132.8 FRAC 0.44 -0.02 -0.03 BFAC 0.00
REFINING SET # 138 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 88.9 142.0 FRAC -0.50 -0.31 -0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.335 29.188 0.853
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5581 +2.4646 -0.4889 +0.0246 -0.0949 +0.0695 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 89.0 141.4 FRAC -0.50 -0.31 -0.00 BFAC 0.00
REFINING SET # 139 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.42 -0.54 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.657 28.086 0.428
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7849 -0.8749 -0.8966 -0.0282 +0.0472 -0.0471 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.0 73.0 314.7 FRAC -0.42 -0.54 -0.01 BFAC 0.00
REFINING SET # 140 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.28 0.52 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.252 29.824 1.572
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6674 -4.8389 +0.4747 -0.2166 +0.0564 -0.1227 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.9 115.1 129.8 FRAC 0.27 0.52 0.50 BFAC 0.00
REFINING SET # 141 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 81.2 71.9 328.2 FRAC 0.48 0.14 0.32 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.109 34.626 6.517
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.5359 -5.9335 -5.7318 -0.3504 -0.1259 -0.2765 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.2 318.7 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 142 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC 0.11 0.15 -0.23 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.251 29.963 1.712
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.3963 +3.1974 -0.1273 +0.0258 -0.2357 +0.0140 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 266.3 70.9 318.8 FRAC 0.10 0.14 -0.22 BFAC 0.00
REFINING SET # 143 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC 0.26 -0.01 -0.44 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 21 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.853 29.661 1.809
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -7.4602 -0.2211 -4.1417 +0.1153 -0.3965 -0.0659 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 175.0 174.8 222.0 FRAC 0.26 -0.04 -0.45 BFAC 0.00
REFINING SET # 144 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 88.9 142.0 FRAC -0.10 -0.50 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.025 28.474 0.448
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6381 +1.4220 -0.0601 +0.1704 -0.0276 +0.1064 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.8 89.1 142.0 FRAC -0.09 -0.50 -0.00 BFAC 0.00
REFINING SET # 129 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.34 -0.05 -0.13 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.274
#1 30.717 2.443 2.443
#2 30.935 2.661 0.218
#3 31.015 2.742 0.081
#4 31.031 2.757 0.015
#5 31.047 2.773 0.016
#6 31.049 2.775 0.002
#7 31.053 2.779 0.004
#8 31.053 2.780 0.000
#9 31.053 2.780 0.000
#10 31.054 2.780 0.000
#11 31.054 2.780 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.274 31.054 2.780
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.6231 -2.3255 -3.1966 -0.1401 -0.0373 -0.0928 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 71.5 314.9 FRAC -0.35 -0.06 -0.13 BFAC 0.00
REFINING SET # 130 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.14 0.12 0.52 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.386
#1 29.994 1.608 1.608
#2 30.162 1.775 0.167
#3 30.192 1.806 0.030
#4 30.195 1.809 0.003
#5 30.215 1.829 0.020
#6 30.216 1.830 0.001
#7 30.217 1.831 0.001
#8 30.220 1.833 0.002
#9 30.220 1.834 0.000
#10 30.220 1.834 0.000
#11 30.220 1.834 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.386 30.220 1.834
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.3542 -1.2586 -2.2712 +0.0372 -0.0499 +0.0277 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.8 72.0 316.1 FRAC -0.14 0.12 0.52 BFAC 0.00
REFINING SET # 131 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC 0.21 -0.22 0.44 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.303
#1 28.814 0.512 0.512
#2 28.859 0.556 0.045
#3 28.866 0.563 0.007
#4 28.867 0.565 0.001
#5 28.870 0.568 0.003
#6 28.877 0.575 0.007
#7 28.878 0.576 0.001
#8 28.879 0.576 0.000
#9 28.882 0.579 0.003
#10 28.883 0.580 0.001
#11 28.883 0.580 0.000
#12 28.883 0.580 0.000
#13 28.883 0.580 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.303 28.883 0.580
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3834 +1.4946 -0.8066 +0.0630 +0.0449 -0.0115 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 258.9 110.6 317.8 FRAC 0.22 -0.22 0.44 BFAC 0.00
REFINING SET # 132 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.54 -0.22 -0.08 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.039
#1 28.263 0.224 0.224
#2 28.273 0.234 0.010
#3 28.302 0.264 0.030
#4 28.396 0.357 0.093
#5 28.396 0.357 0.000
#6 28.420 0.381 0.024
#7 28.431 0.392 0.011
#8 28.431 0.393 0.000
#9 28.432 0.393 0.000
#10 28.432 0.393 0.000
#11 28.432 0.393 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.039 28.432 0.393
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.9763 +1.1034 -1.4029 -0.0154 +0.0969 +0.0502 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.5 109.3 134.4 FRAC -0.54 -0.21 -0.08 BFAC 0.00
REFINING SET # 133 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.4 117.3 125.9 FRAC -0.08 -0.54 -0.06 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.299
#1 29.045 0.746 0.746
#2 29.173 0.873 0.128
#3 29.344 1.044 0.171
#4 29.366 1.066 0.022
#5 29.386 1.087 0.021
#6 29.424 1.125 0.038
#7 29.554 1.254 0.129
#8 29.631 1.332 0.078
#9 29.651 1.351 0.019
#10 29.660 1.360 0.009
#11 29.670 1.371 0.011
#12 29.675 1.376 0.005
#13 29.683 1.383 0.007
#14 29.684 1.384 0.001
#15 29.685 1.385 0.001
#16 29.685 1.385 0.000
#17 29.685 1.385 0.000
#18 29.685 1.385 0.000
#19 29.685 1.385 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.299 29.685 1.385
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.2861 +2.0368 +3.9748 +0.0599 +0.0873 -0.2756 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 116.0 130.8 FRAC -0.08 -0.54 -0.07 BFAC 0.00
REFINING SET # 134 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.22 -0.15 -0.32 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.486
#1 29.686 1.200 1.200
#2 29.961 1.475 0.274
#3 30.108 1.622 0.147
#4 30.265 1.779 0.158
#5 30.285 1.799 0.020
#6 30.366 1.880 0.080
#7 30.384 1.898 0.019
#8 30.387 1.901 0.003
#9 30.390 1.904 0.003
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.486 30.390 1.904
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.6748 +0.5848 +2.4083 +0.1807 +0.1274 +0.1119 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 117.7 136.2 FRAC 0.24 -0.13 -0.31 BFAC 0.00
REFINING SET # 135 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 341.4 14.4 78.6 FRAC 0.04 0.07 0.48 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.751
#1 29.479 0.728 0.728
#2 29.508 0.757 0.029
#3 29.566 0.815 0.058
#4 29.586 0.835 0.020
#5 29.590 0.839 0.004
#6 29.593 0.842 0.003
#7 29.595 0.844 0.001
#8 29.596 0.845 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.751 29.596 0.845
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.4328 -1.0439 +1.0512 -0.1145 -0.0356 -0.0033 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 347.1 11.9 72.8 FRAC 0.03 0.07 0.48 BFAC 0.00
REFINING SET # 136 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 316.8 15.3 102.6 FRAC -0.32 -0.18 0.43 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.503
#1 29.665 1.161 1.161
#2 29.752 1.248 0.087
#3 29.997 1.493 0.245
#4 30.040 1.537 0.044
#5 30.068 1.564 0.027
#6 30.082 1.579 0.015
#7 30.097 1.594 0.015
#8 30.100 1.596 0.002
#9 30.103 1.600 0.003
#10 30.104 1.601 0.001
#11 30.104 1.601 0.000
#12 30.104 1.601 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.503 30.104 1.601
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.4703 -0.2480 +2.6748 -0.1436 +0.1614 -0.0318 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 316.2 17.6 107.9 FRAC -0.32 -0.17 0.42 BFAC 0.00
REFINING SET # 137 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.44 -0.02 -0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.328
#1 29.079 0.751 0.751
#2 29.319 0.991 0.240
#3 29.385 1.057 0.066
#4 29.440 1.112 0.055
#5 29.440 1.112 0.000
#6 29.450 1.122 0.010
#7 29.461 1.132 0.010
#8 29.463 1.134 0.002
#9 29.466 1.138 0.004
#10 29.466 1.138 0.000
#11 29.467 1.138 0.001
#12 29.467 1.139 0.000
#13 29.467 1.139 0.000
#14 29.468 1.139 0.001
#15 29.469 1.140 0.001
#16 29.469 1.140 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.328 29.469 1.140
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.5711 +2.4758 +0.2228 +0.0253 -0.1000 +0.1093 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.2 116.3 132.8 FRAC 0.44 -0.02 -0.03 BFAC 0.00
REFINING SET # 138 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 88.9 142.0 FRAC -0.50 -0.31 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.335
#1 28.926 0.590 0.590
#2 29.149 0.814 0.224
#3 29.165 0.830 0.016
#4 29.172 0.836 0.007
#5 29.181 0.846 0.009
#6 29.183 0.847 0.002
#7 29.183 0.848 0.000
#8 29.187 0.852 0.004
#9 29.187 0.852 0.000
#10 29.188 0.852 0.001
#11 29.188 0.853 0.000
#12 29.188 0.853 0.000
#13 29.188 0.853 0.000
#14 29.188 0.853 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.335 29.188 0.853
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5581 +2.4646 -0.4889 +0.0246 -0.0949 +0.0695 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 89.0 141.4 FRAC -0.50 -0.31 -0.00 BFAC 0.00
REFINING SET # 139 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.42 -0.54 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.657
#1 27.879 0.222 0.222
#2 27.996 0.339 0.116
#3 28.030 0.373 0.034
#4 28.061 0.403 0.030
#5 28.075 0.418 0.014
#6 28.083 0.426 0.008
#7 28.084 0.427 0.001
#8 28.084 0.427 0.000
#9 28.085 0.428 0.001
#10 28.085 0.428 0.000
#11 28.086 0.428 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.657 28.086 0.428
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7849 -0.8749 -0.8966 -0.0282 +0.0472 -0.0471 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.0 73.0 314.7 FRAC -0.42 -0.54 -0.01 BFAC 0.00
REFINING SET # 140 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.28 0.52 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.252
#1 29.597 1.345 1.345
#2 29.727 1.475 0.130
#3 29.809 1.557 0.082
#4 29.819 1.566 0.009
#5 29.820 1.567 0.001
#6 29.822 1.570 0.003
#7 29.824 1.572 0.001
#8 29.824 1.572 0.000
#9 29.824 1.572 0.000
#10 29.824 1.572 0.000
#11 29.824 1.572 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.252 29.824 1.572
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6674 -4.8389 +0.4747 -0.2166 +0.0564 -0.1227 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.9 115.1 129.8 FRAC 0.27 0.52 0.50 BFAC 0.00
REFINING SET # 141 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 81.2 71.9 328.2 FRAC 0.48 0.14 0.32 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.109
#1 31.876 3.767 3.767
#2 33.888 5.779 2.012
#3 34.553 6.444 0.666
#4 34.560 6.451 0.006
#5 34.580 6.471 0.020
#6 34.600 6.491 0.020
#7 34.602 6.493 0.002
#8 34.621 6.512 0.019
#9 34.623 6.514 0.002
#10 34.625 6.516 0.002
#11 34.625 6.516 0.000
#12 34.626 6.517 0.001
#13 34.626 6.517 0.000
#14 34.626 6.517 0.000
#15 34.626 6.517 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.109 34.626 6.517
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.5359 -5.9335 -5.7318 -0.3504 -0.1259 -0.2765 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.2 318.7 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 142 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC 0.11 0.15 -0.23 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.251
#1 29.628 1.377 1.377
#2 29.798 1.548 0.170
#3 29.816 1.566 0.018
#4 29.855 1.605 0.039
#5 29.963 1.712 0.108
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.251 29.963 1.712
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.3963 +3.1974 -0.1273 +0.0258 -0.2357 +0.0140 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 266.3 70.9 318.8 FRAC 0.10 0.14 -0.22 BFAC 0.00
REFINING SET # 143 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC 0.26 -0.01 -0.44 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.853
#1 28.565 0.712 0.712
#2 28.942 1.089 0.377
#3 29.121 1.268 0.179
#4 29.370 1.517 0.249
#5 29.370 1.517 0.000
#6 29.462 1.609 0.092
#7 29.528 1.675 0.066
#8 29.599 1.746 0.071
#9 29.612 1.759 0.013
#10 29.618 1.765 0.006
#11 29.633 1.780 0.015
#12 29.634 1.781 0.000
#13 29.636 1.783 0.002
#14 29.641 1.788 0.005
#15 29.647 1.794 0.007
#16 29.651 1.799 0.004
#17 29.654 1.801 0.002
#18 29.659 1.806 0.006
#19 29.659 1.806 0.000
#20 29.661 1.808 0.002
#21 29.661 1.809 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 21 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.853 29.661 1.809
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -7.4602 -0.2211 -4.1417 +0.1153 -0.3965 -0.0659 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 175.0 174.8 222.0 FRAC 0.26 -0.04 -0.45 BFAC 0.00
REFINING SET # 144 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 88.9 142.0 FRAC -0.10 -0.50 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.025
#1 28.219 0.193 0.193
#2 28.445 0.419 0.226
#3 28.459 0.434 0.014
#4 28.465 0.439 0.006
#5 28.470 0.444 0.005
#6 28.473 0.448 0.003
#7 28.473 0.448 0.000
#8 28.474 0.448 0.001
#9 28.474 0.448 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.025 28.474 0.448
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6381 +1.4220 -0.0601 +0.1704 -0.0276 +0.1064 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.8 89.1 142.0 FRAC -0.09 -0.50 -0.00 BFAC 0.00
REFINING SET # 145 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC -0.57 -0.30 -0.10 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.791 29.460 1.669
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.9568 -0.6187 +0.2698 +0.0847 -0.0591 -0.1003 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.8 70.7 134.8 FRAC -0.57 -0.31 -0.10 BFAC 0.00
REFINING SET # 146 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.61 -0.24 -0.24 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.907 28.564 0.657
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.8684 -0.4924 +1.6758 -0.0060 -0.0523 +0.0572 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.2 108.7 137.4 FRAC -0.61 -0.24 -0.23 BFAC 0.00
REFINING SET # 147 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.5 78.7 140.0 FRAC 0.34 -0.23 -0.22 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.854 28.732 0.878
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.4013 -0.9694 -1.8645 +0.0522 -0.0844 +0.0046 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.2 81.8 140.1 FRAC 0.34 -0.24 -0.22 BFAC 0.00
REFINING SET # 148 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC 0.46 0.05 0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.941 29.450 1.510
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9105 +2.9512 -0.7535 -0.0036 +0.1544 +0.0254 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.5 32.7 137.2 FRAC 0.47 0.05 0.04 BFAC 0.00
REFINING SET # 149 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC -0.18 -0.02 -0.46 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.046 30.060 2.014
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9816 +2.2849 -1.5858 -0.2388 -0.0316 +0.0192 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.2 168.8 258.9 FRAC -0.19 -0.03 -0.46 BFAC 0.00
REFINING SET # 150 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC -0.10 0.30 0.18 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.170 28.338 0.168
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.1279 +0.3337 -0.6521 +0.0561 -0.0289 -0.0203 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 114.6 136.9 FRAC -0.10 0.30 0.18 BFAC 0.00
REFINING SET # 151 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 277.6 101.4 149.0 FRAC -0.27 0.22 0.19 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.047 34.617 6.570
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.1688 -5.0486 -9.2821 +0.0341 +0.0701 +0.0311 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.4 111.2 143.6 FRAC -0.26 0.23 0.19 BFAC 0.00
REFINING SET # 152 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 112.6 149.9 FRAC -0.05 -0.48 -0.38 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.291 29.035 0.744
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.9464 -0.6018 -3.1845 +0.0102 +0.0760 +0.0694 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.3 113.2 145.8 FRAC -0.04 -0.47 -0.38 BFAC 0.00
REFINING SET # 153 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 280.4 97.0 146.9 FRAC 0.02 0.06 0.32 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.296 28.766 0.470
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7094 -1.0257 +0.2442 +0.0987 +0.0791 +0.0596 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 279.7 97.8 147.6 FRAC 0.03 0.06 0.33 BFAC 0.00
REFINING SET # 154 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.44 0.21 -0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.798 28.652 0.855
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5879 +0.1864 +1.6159 +0.0120 +0.0212 +0.0519 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.6 110.5 139.0 FRAC 0.44 0.22 -0.02 BFAC 0.00
REFINING SET # 155 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.19 -0.54 -0.56 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.751 28.854 1.104
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3471 -2.5773 -0.1684 -0.0877 -0.1052 +0.0086 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.8 112.6 137.5 FRAC -0.20 -0.54 -0.56 BFAC 0.00
REFINING SET # 156 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 78.5 59.8 336.6 FRAC 0.18 0.52 0.55 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.904 30.960 3.056
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -12.8868 -2.1773 -2.0790 +0.1759 -0.0279 +0.0983 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.2 67.0 324.4 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 157 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.45 0.21 -0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.564 28.280 0.716
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3948 -1.1095 +1.8048 +0.0004 +0.0504 +0.1271 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 109.7 138.2 FRAC 0.45 0.22 -0.03 BFAC 0.00
REFINING SET # 158 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC -0.28 -0.42 -0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.135 29.230 1.095
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.1238 -1.6807 -2.2877 +0.0010 +0.0734 -0.0171 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.7 63.0 321.6 FRAC -0.28 -0.42 -0.04 BFAC 0.00
REFINING SET # 159 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 88.9 142.0 FRAC 0.12 0.46 -0.02 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.800 28.281 0.480
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5824 -1.5063 -0.5911 -0.0063 -0.0615 -0.0673 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 90.9 142.6 FRAC 0.12 0.46 -0.03 BFAC 0.00
REFINING SET # 160 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.15 0.12 0.52 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.775 29.228 1.453
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.0534 -0.3862 -2.2477 +0.0813 -0.0530 +0.0812 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.6 71.1 317.1 FRAC -0.15 0.12 0.53 BFAC 0.00
REFINING SET # 145 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC -0.57 -0.30 -0.10 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.791
#1 29.026 1.236 1.236
#2 29.130 1.339 0.103
#3 29.451 1.661 0.322
#4 29.452 1.661 0.001
#5 29.459 1.668 0.007
#6 29.459 1.668 0.000
#7 29.459 1.669 0.000
#8 29.460 1.669 0.001
#9 29.460 1.669 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.791 29.460 1.669
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.9568 -0.6187 +0.2698 +0.0847 -0.0591 -0.1003 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.8 70.7 134.8 FRAC -0.57 -0.31 -0.10 BFAC 0.00
REFINING SET # 146 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.61 -0.24 -0.24 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.907
#1 28.251 0.344 0.344
#2 28.522 0.615 0.271
#3 28.529 0.622 0.007
#4 28.535 0.628 0.006
#5 28.550 0.643 0.015
#6 28.554 0.648 0.005
#7 28.557 0.650 0.002
#8 28.560 0.654 0.004
#9 28.560 0.654 0.000
#10 28.561 0.655 0.001
#11 28.562 0.655 0.001
#12 28.562 0.655 0.000
#13 28.562 0.656 0.000
#14 28.563 0.656 0.000
#15 28.563 0.656 0.000
#16 28.563 0.657 0.001
#17 28.564 0.657 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.907 28.564 0.657
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.8684 -0.4924 +1.6758 -0.0060 -0.0523 +0.0572 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.2 108.7 137.4 FRAC -0.61 -0.24 -0.23 BFAC 0.00
REFINING SET # 147 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.5 78.7 140.0 FRAC 0.34 -0.23 -0.22 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.854
#1 28.481 0.627 0.627
#2 28.671 0.817 0.190
#3 28.730 0.876 0.059
#4 28.732 0.878 0.002
#5 28.732 0.878 0.000
#6 28.732 0.878 0.000
#7 28.732 0.878 0.000
#8 28.732 0.878 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.854 28.732 0.878
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.4013 -0.9694 -1.8645 +0.0522 -0.0844 +0.0046 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.2 81.8 140.1 FRAC 0.34 -0.24 -0.22 BFAC 0.00
REFINING SET # 148 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC 0.46 0.05 0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.941
#1 28.961 1.020 1.020
#2 29.199 1.258 0.238
#3 29.291 1.351 0.093
#4 29.383 1.442 0.091
#5 29.444 1.503 0.061
#6 29.445 1.504 0.001
#7 29.447 1.506 0.002
#8 29.449 1.508 0.002
#9 29.449 1.509 0.001
#10 29.450 1.510 0.001
#11 29.450 1.510 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.941 29.450 1.510
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9105 +2.9512 -0.7535 -0.0036 +0.1544 +0.0254 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.5 32.7 137.2 FRAC 0.47 0.05 0.04 BFAC 0.00
REFINING SET # 149 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC -0.18 -0.02 -0.46 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.046
#1 29.981 1.934 1.934
#2 30.007 1.961 0.026
#3 30.048 2.001 0.041
#4 30.055 2.009 0.008
#5 30.056 2.009 0.000
#6 30.060 2.014 0.005
#7 30.060 2.014 0.000
#8 30.060 2.014 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.046 30.060 2.014
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9816 +2.2849 -1.5858 -0.2388 -0.0316 +0.0192 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 205.2 168.8 258.9 FRAC -0.19 -0.03 -0.46 BFAC 0.00
REFINING SET # 150 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC -0.10 0.30 0.18 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.170
#1 28.264 0.094 0.094
#2 28.288 0.118 0.025
#3 28.329 0.159 0.041
#4 28.337 0.167 0.008
#5 28.337 0.167 0.001
#6 28.338 0.167 0.000
#7 28.338 0.168 0.000
#8 28.338 0.168 0.000
#9 28.338 0.168 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.170 28.338 0.168
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.1279 +0.3337 -0.6521 +0.0561 -0.0289 -0.0203 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 114.6 136.9 FRAC -0.10 0.30 0.18 BFAC 0.00
REFINING SET # 151 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 277.6 101.4 149.0 FRAC -0.27 0.22 0.19 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.047
#1 31.826 3.779 3.779
#2 33.191 5.144 1.365
#3 33.745 5.699 0.554
#4 34.259 6.212 0.514
#5 34.385 6.338 0.126
#6 34.481 6.434 0.096
#7 34.581 6.535 0.101
#8 34.595 6.549 0.014
#9 34.613 6.567 0.018
#10 34.615 6.569 0.002
#11 34.617 6.570 0.001
#12 34.617 6.570 0.000
#13 34.617 6.570 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.047 34.617 6.570
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.1688 -5.0486 -9.2821 +0.0341 +0.0701 +0.0311 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.4 111.2 143.6 FRAC -0.26 0.23 0.19 BFAC 0.00
REFINING SET # 152 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 112.6 149.9 FRAC -0.05 -0.48 -0.38 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.291
#1 28.786 0.495 0.495
#2 28.904 0.613 0.118
#3 29.021 0.729 0.116
#4 29.031 0.739 0.010
#5 29.031 0.740 0.000
#6 29.035 0.743 0.004
#7 29.035 0.744 0.000
#8 29.035 0.744 0.000
#9 29.035 0.744 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.291 29.035 0.744
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.9464 -0.6018 -3.1845 +0.0102 +0.0760 +0.0694 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.3 113.2 145.8 FRAC -0.04 -0.47 -0.38 BFAC 0.00
REFINING SET # 153 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 280.4 97.0 146.9 FRAC 0.02 0.06 0.32 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.296
#1 28.598 0.302 0.302
#2 28.674 0.378 0.076
#3 28.701 0.405 0.027
#4 28.753 0.457 0.051
#5 28.753 0.457 0.001
#6 28.759 0.463 0.005
#7 28.764 0.468 0.006
#8 28.765 0.469 0.001
#9 28.765 0.469 0.000
#10 28.765 0.469 0.000
#11 28.766 0.470 0.001
#12 28.766 0.470 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.296 28.766 0.470
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.7094 -1.0257 +0.2442 +0.0987 +0.0791 +0.0596 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 279.7 97.8 147.6 FRAC 0.03 0.06 0.33 BFAC 0.00
REFINING SET # 154 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.44 0.21 -0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.798
#1 28.149 0.351 0.351
#2 28.592 0.794 0.443
#3 28.639 0.842 0.048
#4 28.645 0.847 0.006
#5 28.649 0.851 0.004
#6 28.650 0.852 0.001
#7 28.650 0.852 0.000
#8 28.650 0.853 0.001
#9 28.652 0.854 0.001
#10 28.652 0.855 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.798 28.652 0.855
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5879 +0.1864 +1.6159 +0.0120 +0.0212 +0.0519 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.6 110.5 139.0 FRAC 0.44 0.22 -0.02 BFAC 0.00
REFINING SET # 155 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.19 -0.54 -0.56 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.751
#1 28.457 0.707 0.707
#2 28.585 0.834 0.128
#3 28.805 1.055 0.220
#4 28.846 1.096 0.041
#5 28.853 1.102 0.006
#6 28.853 1.102 0.000
#7 28.853 1.103 0.000
#8 28.854 1.103 0.001
#9 28.854 1.103 0.000
#10 28.854 1.104 0.000
#11 28.854 1.104 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.751 28.854 1.104
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.3471 -2.5773 -0.1684 -0.0877 -0.1052 +0.0086 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.8 112.6 137.5 FRAC -0.20 -0.54 -0.56 BFAC 0.00
REFINING SET # 156 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 78.5 59.8 336.6 FRAC 0.18 0.52 0.55 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.904
#1 28.707 0.802 0.802
#2 29.589 1.685 0.883
#3 29.589 1.685 0.000
#4 30.499 2.594 0.909
#5 30.837 2.933 0.338
#6 30.908 3.003 0.070
#7 30.947 3.042 0.039
#8 30.953 3.049 0.006
#9 30.958 3.054 0.005
#10 30.959 3.054 0.001
#11 30.960 3.055 0.001
#12 30.960 3.056 0.000
#13 30.960 3.056 0.000
#14 30.960 3.056 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.904 30.960 3.056
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -12.8868 -2.1773 -2.0790 +0.1759 -0.0279 +0.0983 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.2 67.0 324.4 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 157 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.45 0.21 -0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.564
#1 28.048 0.484 0.484
#2 28.230 0.666 0.182
#3 28.236 0.672 0.006
#4 28.263 0.700 0.027
#5 28.268 0.705 0.005
#6 28.274 0.710 0.005
#7 28.276 0.712 0.002
#8 28.279 0.715 0.003
#9 28.280 0.716 0.001
#10 28.280 0.716 0.000
#11 28.280 0.716 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.564 28.280 0.716
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3948 -1.1095 +1.8048 +0.0004 +0.0504 +0.1271 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 109.7 138.2 FRAC 0.45 0.22 -0.03 BFAC 0.00
REFINING SET # 158 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC -0.28 -0.42 -0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.135
#1 29.091 0.956 0.956
#2 29.183 1.048 0.092
#3 29.185 1.050 0.002
#4 29.219 1.083 0.034
#5 29.230 1.095 0.012
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.135 29.230 1.095
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.1238 -1.6807 -2.2877 +0.0010 +0.0734 -0.0171 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.7 63.0 321.6 FRAC -0.28 -0.42 -0.04 BFAC 0.00
REFINING SET # 159 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 88.9 142.0 FRAC 0.12 0.46 -0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.800
#1 28.191 0.390 0.390
#2 28.248 0.448 0.057
#3 28.249 0.449 0.001
#4 28.277 0.477 0.028
#5 28.280 0.480 0.003
#6 28.280 0.480 0.000
#7 28.281 0.480 0.000
#8 28.281 0.480 0.000
#9 28.281 0.480 0.000
#10 28.281 0.480 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.800 28.281 0.480
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5824 -1.5063 -0.5911 -0.0063 -0.0615 -0.0673 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 90.9 142.6 FRAC 0.12 0.46 -0.03 BFAC 0.00
REFINING SET # 160 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.15 0.12 0.52 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.775
#1 29.001 1.226 1.226
#2 29.058 1.283 0.057
#3 29.177 1.402 0.119
#4 29.187 1.412 0.010
#5 29.220 1.445 0.033
#6 29.228 1.453 0.008
#7 29.228 1.453 0.000
#8 29.228 1.453 0.000
#9 29.228 1.453 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.775 29.228 1.453
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.0534 -0.3862 -2.2477 +0.0813 -0.0530 +0.0812 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.6 71.1 317.1 FRAC -0.15 0.12 0.53 BFAC 0.00
REFINING SET # 161 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.31 -0.46 0.08 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.664 29.771 2.107
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0057 +0.1046 -3.2231 +0.0230 -0.0587 +0.0118 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.8 111.5 140.1 FRAC -0.31 -0.46 0.08 BFAC 0.00
REFINING SET # 162 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.19 0.29 -0.06 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.933 29.867 1.934
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.3281 -1.1025 +2.1303 -0.0413 +0.0881 +0.0657 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.1 112.6 141.1 FRAC 0.19 0.29 -0.06 BFAC 0.00
REFINING SET # 163 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.26 0.23 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.018 29.685 1.667
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6732 -2.3564 +1.0157 +0.0676 -0.0502 +0.1311 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.3 117.1 132.9 FRAC 0.26 0.23 0.00 BFAC 0.00
REFINING SET # 164 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.7 61.9 322.9 FRAC -0.28 -0.42 -0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.902 29.236 1.334
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.5006 +2.3622 -1.1902 +0.0026 +0.0192 +0.0120 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.6 63.0 321.6 FRAC -0.28 -0.42 -0.04 BFAC 0.00
REFINING SET # 165 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.18 0.44 -0.15 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.822 28.563 0.742
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6208 +1.5935 +0.6518 -0.1355 -0.0325 -0.0189 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.0 110.8 138.5 FRAC 0.17 0.44 -0.15 BFAC 0.00
REFINING SET # 166 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 291.4 10.5 120.2 FRAC 0.14 0.50 0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.995 28.492 0.497
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4239 +1.6201 -1.6583 +0.0568 +0.0648 +0.0647 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 296.9 12.8 114.0 FRAC 0.14 0.50 0.04 BFAC 0.00
REFINING SET # 167 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 83.5 67.0 329.8 FRAC 0.48 0.13 0.32 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.022 34.625 6.603
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -9.9376 -2.1087 -4.7751 -0.3610 -0.0613 -0.2924 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.2 318.6 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 168 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC 0.24 -0.04 -0.43 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.876 28.371 0.495
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.8768 +0.3974 +1.3868 -0.0735 +0.0811 +0.0628 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.5 81.7 137.0 FRAC 0.24 -0.04 -0.43 BFAC 0.00
REFINING SET # 169 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC 0.11 0.14 -0.22 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.071 30.226 2.155
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.0108 +3.9179 -2.1698 +0.0447 -0.1790 -0.0184 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 266.2 72.0 317.9 FRAC 0.11 0.13 -0.22 BFAC 0.00
REFINING SET # 170 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 75.9 135.7 FRAC 0.26 0.40 0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.157 28.650 0.492
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.8190 +0.8399 -1.0447 -0.0301 -0.0561 +0.0252 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.7 78.6 135.9 FRAC 0.26 0.40 0.03 BFAC 0.00
REFINING SET # 171 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC -0.36 0.19 -0.41 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.884 28.061 0.177
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3288 -0.2130 +0.7727 +0.0165 +0.0082 +0.0223 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.1 115.0 138.9 FRAC -0.36 0.19 -0.41 BFAC 0.00
REFINING SET # 172 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC 0.61 0.24 0.24 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.754 28.365 0.611
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.0153 +1.9046 -0.4859 -0.1081 +0.0575 -0.0703 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 258.9 112.0 317.2 FRAC 0.61 0.24 0.23 BFAC 0.00
REFINING SET # 173 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.9 104.7 127.6 FRAC -0.51 -0.03 -0.12 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.866 32.052 4.185
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.1281 -0.0742 +4.3254 -0.1132 -0.0560 +0.0342 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.7 108.0 135.6 FRAC -0.52 -0.04 -0.11 BFAC 0.00
REFINING SET # 174 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 74.5 129.5 FRAC -0.48 -0.12 -0.05 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.967 32.654 4.687
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.2853 -1.7918 -1.2912 -0.0930 -0.0148 +0.0743 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.0 83.7 134.6 FRAC -0.48 -0.11 -0.04 BFAC 0.00
REFINING SET # 175 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.3 80.5 137.5 FRAC -0.33 0.04 -0.47 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.532 27.968 0.436
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.4791 +0.9625 -0.1725 +0.1303 +0.1033 -0.0191 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.1 80.0 136.8 FRAC -0.32 0.04 -0.48 BFAC 0.00
REFINING SET # 176 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.52 -0.07 0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.540 28.506 0.966
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.1599 -4.3381 +1.5033 -0.1403 -0.2158 +0.0909 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.7 107.6 135.1 FRAC -0.53 -0.08 0.03 BFAC 0.00
REFINING SET # 161 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.31 -0.46 0.08 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.664
#1 29.621 1.957 1.957
#2 29.720 2.057 0.100
#3 29.768 2.104 0.047
#4 29.768 2.105 0.000
#5 29.768 2.105 0.000
#6 29.769 2.105 0.000
#7 29.770 2.106 0.001
#8 29.770 2.107 0.000
#9 29.771 2.107 0.000
#10 29.771 2.107 0.000
#11 29.771 2.107 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.664 29.771 2.107
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0057 +0.1046 -3.2231 +0.0230 -0.0587 +0.0118 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.8 111.5 140.1 FRAC -0.31 -0.46 0.08 BFAC 0.00
REFINING SET # 162 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.19 0.29 -0.06 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.933
#1 29.423 1.490 1.490
#2 29.460 1.527 0.037
#3 29.666 1.733 0.206
#4 29.819 1.887 0.153
#5 29.843 1.910 0.024
#6 29.847 1.914 0.004
#7 29.857 1.924 0.010
#8 29.860 1.927 0.003
#9 29.863 1.930 0.003
#10 29.864 1.931 0.001
#11 29.865 1.932 0.000
#12 29.866 1.934 0.002
#13 29.867 1.934 0.000
#14 29.867 1.934 0.000
#15 29.867 1.934 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.933 29.867 1.934
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.3281 -1.1025 +2.1303 -0.0413 +0.0881 +0.0657 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.1 112.6 141.1 FRAC 0.19 0.29 -0.06 BFAC 0.00
REFINING SET # 163 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.26 0.23 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.018
#1 29.203 1.185 1.185
#2 29.413 1.395 0.210
#3 29.587 1.568 0.173
#4 29.608 1.589 0.021
#5 29.676 1.658 0.069
#6 29.685 1.667 0.009
#7 29.685 1.667 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.018 29.685 1.667
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6732 -2.3564 +1.0157 +0.0676 -0.0502 +0.1311 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.3 117.1 132.9 FRAC 0.26 0.23 0.00 BFAC 0.00
REFINING SET # 164 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.7 61.9 322.9 FRAC -0.28 -0.42 -0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.902
#1 29.196 1.294 1.294
#2 29.215 1.313 0.019
#3 29.223 1.321 0.009
#4 29.233 1.331 0.010
#5 29.235 1.332 0.001
#6 29.235 1.333 0.001
#7 29.235 1.333 0.000
#8 29.236 1.334 0.000
#9 29.236 1.334 0.000
#10 29.236 1.334 0.000
#11 29.236 1.334 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.902 29.236 1.334
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.5006 +2.3622 -1.1902 +0.0026 +0.0192 +0.0120 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.6 63.0 321.6 FRAC -0.28 -0.42 -0.04 BFAC 0.00
REFINING SET # 165 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.18 0.44 -0.15 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.822
#1 28.273 0.451 0.451
#2 28.510 0.688 0.237
#3 28.525 0.703 0.015
#4 28.546 0.724 0.021
#5 28.561 0.739 0.015
#6 28.562 0.740 0.001
#7 28.563 0.741 0.000
#8 28.563 0.741 0.000
#9 28.563 0.741 0.000
#10 28.563 0.742 0.000
#11 28.563 0.742 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.822 28.563 0.742
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6208 +1.5935 +0.6518 -0.1355 -0.0325 -0.0189 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.0 110.8 138.5 FRAC 0.17 0.44 -0.15 BFAC 0.00
REFINING SET # 166 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 291.4 10.5 120.2 FRAC 0.14 0.50 0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.995
#1 28.149 0.154 0.154
#2 28.356 0.361 0.206
#3 28.356 0.361 0.000
#4 28.458 0.463 0.103
#5 28.465 0.470 0.007
#6 28.487 0.492 0.022
#7 28.488 0.493 0.001
#8 28.491 0.496 0.003
#9 28.492 0.497 0.001
#10 28.492 0.497 0.000
#11 28.492 0.497 0.000
#12 28.492 0.497 0.000
#13 28.492 0.497 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.995 28.492 0.497
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4239 +1.6201 -1.6583 +0.0568 +0.0648 +0.0647 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 296.9 12.8 114.0 FRAC 0.14 0.50 0.04 BFAC 0.00
REFINING SET # 167 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 83.5 67.0 329.8 FRAC 0.48 0.13 0.32 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.022
#1 31.490 3.468 3.468
#2 33.827 5.805 2.337
#3 34.097 6.075 0.270
#4 34.520 6.498 0.423
#5 34.542 6.519 0.021
#6 34.588 6.566 0.047
#7 34.605 6.582 0.016
#8 34.611 6.589 0.006
#9 34.617 6.595 0.006
#10 34.620 6.598 0.003
#11 34.623 6.600 0.002
#12 34.623 6.601 0.001
#13 34.624 6.602 0.001
#14 34.625 6.602 0.001
#15 34.625 6.603 0.000
#16 34.625 6.603 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.022 34.625 6.603
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -9.9376 -2.1087 -4.7751 -0.3610 -0.0613 -0.2924 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 71.2 318.6 FRAC 0.45 0.13 0.31 BFAC 0.00
REFINING SET # 168 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC 0.24 -0.04 -0.43 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.876
#1 28.321 0.445 0.445
#2 28.359 0.483 0.038
#3 28.366 0.491 0.008
#4 28.368 0.492 0.002
#5 28.370 0.494 0.001
#6 28.370 0.494 0.000
#7 28.370 0.495 0.001
#8 28.371 0.495 0.000
#9 28.371 0.495 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.876 28.371 0.495
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.8768 +0.3974 +1.3868 -0.0735 +0.0811 +0.0628 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.5 81.7 137.0 FRAC 0.24 -0.04 -0.43 BFAC 0.00
REFINING SET # 169 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC 0.11 0.14 -0.22 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.071
#1 29.443 1.372 1.372
#2 29.823 1.752 0.380
#3 29.831 1.759 0.007
#4 29.884 1.813 0.053
#5 29.884 1.813 0.000
#6 30.002 1.930 0.118
#7 30.002 1.930 0.000
#8 30.169 2.098 0.168
#9 30.199 2.128 0.030
#10 30.201 2.129 0.001
#11 30.226 2.154 0.025
#12 30.226 2.154 0.000
#13 30.226 2.155 0.000
#14 30.226 2.155 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.071 30.226 2.155
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.0108 +3.9179 -2.1698 +0.0447 -0.1790 -0.0184 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 266.2 72.0 317.9 FRAC 0.11 0.13 -0.22 BFAC 0.00
REFINING SET # 170 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 75.9 135.7 FRAC 0.26 0.40 0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.157
#1 28.582 0.425 0.425
#2 28.643 0.486 0.061
#3 28.648 0.491 0.005
#4 28.650 0.492 0.002
#5 28.650 0.492 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.157 28.650 0.492
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.8190 +0.8399 -1.0447 -0.0301 -0.0561 +0.0252 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.7 78.6 135.9 FRAC 0.26 0.40 0.03 BFAC 0.00
REFINING SET # 171 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC -0.36 0.19 -0.41 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.884
#1 27.939 0.055 0.055
#2 28.007 0.123 0.068
#3 28.040 0.156 0.033
#4 28.043 0.158 0.003
#5 28.045 0.161 0.003
#6 28.058 0.174 0.013
#7 28.060 0.176 0.002
#8 28.060 0.176 0.000
#9 28.061 0.177 0.001
#10 28.061 0.177 0.000
#11 28.061 0.177 0.000
#12 28.061 0.177 0.000
#13 28.061 0.177 0.000
#14 28.061 0.177 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.884 28.061 0.177
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3288 -0.2130 +0.7727 +0.0165 +0.0082 +0.0223 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.1 115.0 138.9 FRAC -0.36 0.19 -0.41 BFAC 0.00
REFINING SET # 172 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC 0.61 0.24 0.24 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.754
#1 28.280 0.526 0.526
#2 28.352 0.597 0.072
#3 28.355 0.600 0.003
#4 28.363 0.608 0.008
#5 28.363 0.609 0.000
#6 28.365 0.610 0.002
#7 28.365 0.611 0.000
#8 28.365 0.611 0.000
#9 28.365 0.611 0.000
#10 28.365 0.611 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.754 28.365 0.611
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.0153 +1.9046 -0.4859 -0.1081 +0.0575 -0.0703 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 258.9 112.0 317.2 FRAC 0.61 0.24 0.23 BFAC 0.00
REFINING SET # 173 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.9 104.7 127.6 FRAC -0.51 -0.03 -0.12 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.866
#1 31.406 3.539 3.539
#2 31.865 3.999 0.459
#3 31.993 4.127 0.128
#4 32.046 4.180 0.053
#5 32.051 4.185 0.005
#6 32.051 4.185 0.000
#7 32.051 4.185 0.000
#8 32.052 4.185 0.000
#9 32.052 4.185 0.000
#10 32.052 4.185 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.866 32.052 4.185
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.1281 -0.0742 +4.3254 -0.1132 -0.0560 +0.0342 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.7 108.0 135.6 FRAC -0.52 -0.04 -0.11 BFAC 0.00
REFINING SET # 174 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 74.5 129.5 FRAC -0.48 -0.12 -0.05 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.967
#1 30.906 2.938 2.938
#2 32.257 4.289 1.351
#3 32.494 4.526 0.237
#4 32.597 4.630 0.103
#5 32.647 4.680 0.050
#6 32.648 4.680 0.001
#7 32.649 4.682 0.001
#8 32.654 4.687 0.005
#9 32.654 4.687 0.000
#10 32.654 4.687 0.000
#11 32.654 4.687 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.967 32.654 4.687
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.2853 -1.7918 -1.2912 -0.0930 -0.0148 +0.0743 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.0 83.7 134.6 FRAC -0.48 -0.11 -0.04 BFAC 0.00
REFINING SET # 175 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.3 80.5 137.5 FRAC -0.33 0.04 -0.47 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.532
#1 27.902 0.370 0.370
#2 27.952 0.420 0.050
#3 27.956 0.424 0.004
#4 27.965 0.433 0.009
#5 27.966 0.434 0.001
#6 27.967 0.435 0.001
#7 27.967 0.435 0.000
#8 27.968 0.436 0.000
#9 27.968 0.436 0.000
#10 27.968 0.436 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.532 27.968 0.436
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.4791 +0.9625 -0.1725 +0.1303 +0.1033 -0.0191 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.1 80.0 136.8 FRAC -0.32 0.04 -0.48 BFAC 0.00
REFINING SET # 176 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.52 -0.07 0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.540
#1 27.740 0.200 0.200
#2 28.076 0.536 0.336
#3 28.289 0.749 0.213
#4 28.396 0.855 0.107
#5 28.398 0.858 0.002
#6 28.434 0.894 0.036
#7 28.493 0.953 0.059
#8 28.496 0.956 0.003
#9 28.505 0.965 0.009
#10 28.506 0.966 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.540 28.506 0.966
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.1599 -4.3381 +1.5033 -0.1403 -0.2158 +0.0909 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 86.7 107.6 135.1 FRAC -0.53 -0.08 0.03 BFAC 0.00
REFINING SET # 177 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.44 -0.06 0.02 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.513 28.663 1.151
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9668 +4.9374 -1.2054 -0.1233 -0.1052 -0.5588 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.8 72.7 315.8 FRAC -0.46 -0.07 -0.00 BFAC 0.00
REFINING SET # 178 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.41 0.24 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.531 30.295 2.764
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0540 +4.2611 -0.3910 +0.0197 +0.1109 +0.0183 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.2 72.2 317.1 FRAC -0.40 0.25 0.01 BFAC 0.00
REFINING SET # 179 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.24 -0.45 -0.45 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.889 29.002 1.113
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5759 +2.0565 -1.0613 -0.0356 +0.0301 -0.0087 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.8 72.7 315.4 FRAC -0.24 -0.44 -0.45 BFAC 0.00
REFINING SET # 180 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC -0.50 -0.32 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.736 29.185 1.449
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +8.9819 -2.7005 +0.3719 -0.0027 -0.1152 +0.0565 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.6 89.1 141.5 FRAC -0.50 -0.31 -0.00 BFAC 0.00
REFINING SET # 181 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC 0.37 0.24 0.15 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.830 29.292 1.462
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.1190 -1.3687 +1.6682 -0.0213 -0.0558 -0.0320 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.4 69.0 320.7 FRAC 0.37 0.24 0.15 BFAC 0.00
REFINING SET # 182 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC -0.26 0.13 0.30 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.964 29.359 1.395
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.2646 +1.1369 -1.2485 +0.1327 +0.0908 +0.0692 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.8 71.2 316.3 FRAC -0.25 0.14 0.30 BFAC 0.00
REFINING SET # 183 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC -0.68 -0.35 -0.36 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.317 28.149 0.832
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2823 -1.2701 -2.2283 +0.0749 +0.0187 -0.0543 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 262.8 112.2 316.5 FRAC -0.68 -0.35 -0.36 BFAC 0.00
REFINING SET # 184 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.43 -0.53 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.440 28.994 1.555
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.7837 +0.5690 -1.9919 -0.0685 +0.0546 -0.0458 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.2 71.0 315.2 FRAC -0.43 -0.53 -0.02 BFAC 0.00
REFINING SET # 185 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.49 0.38 -0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.600 28.396 0.796
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.6162 +1.0627 -1.0330 -0.0460 +0.0996 +0.0423 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.7 76.0 312.7 FRAC 0.49 0.38 -0.03 BFAC 0.00
REFINING SET # 186 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC -0.45 -0.07 0.05 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.497 28.233 0.736
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9426 -2.2117 +0.0812 -0.0712 +0.0314 -0.1584 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.2 67.7 133.6 FRAC -0.46 -0.08 0.05 BFAC 0.00
REFINING SET # 187 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.26 0.13 0.30 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.006 29.370 1.364
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6892 +0.4991 -3.4051 +0.1337 +0.0621 +0.1019 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.6 70.3 316.5 FRAC -0.25 0.14 0.30 BFAC 0.00
REFINING SET # 188 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC -0.34 -0.05 -0.13 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.547 31.054 3.507
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -7.2655 -2.7671 -0.9493 -0.1153 -0.0744 -0.2081 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.1 71.3 314.9 FRAC -0.35 -0.06 -0.13 BFAC 0.00
REFINING SET # 189 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC 0.34 0.53 -0.02 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.366 28.550 1.184
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.7794 -1.1885 -1.8448 +0.0387 +0.0391 -0.0613 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.2 110.0 140.2 FRAC 0.34 0.53 -0.02 BFAC 0.00
REFINING SET # 190 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 75.9 135.7 FRAC 0.39 -0.22 -0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 24 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.245 29.357 2.112
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.6568 +5.3028 +3.6810 +0.5994 -0.5412 -0.1686 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 278.1 70.6 134.9 FRAC 0.40 -0.25 -0.01 BFAC 0.00
REFINING SET # 191 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 69.4 316.4 FRAC 0.17 0.54 0.57 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.505 30.961 3.457
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +6.8414 +3.7898 +2.7777 +0.4563 -0.1498 -0.1093 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.7 66.5 323.9 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 192 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC 0.36 0.32 -0.17 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.669 29.232 1.563
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.9091 -3.4276 -1.8583 -0.0388 +0.0166 -0.0600 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.9 71.4 316.3 FRAC 0.35 0.32 -0.17 BFAC 0.00
REFINING SET # 177 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.44 -0.06 0.02 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.513
#1 28.185 0.673 0.673
#2 28.433 0.920 0.248
#3 28.514 1.002 0.082
#4 28.568 1.056 0.054
#5 28.637 1.125 0.069
#6 28.657 1.144 0.020
#7 28.663 1.151 0.006
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.513 28.663 1.151
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.9668 +4.9374 -1.2054 -0.1233 -0.1052 -0.5588 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.8 72.7 315.8 FRAC -0.46 -0.07 -0.00 BFAC 0.00
REFINING SET # 178 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.41 0.24 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.531
#1 29.439 1.908 1.908
#2 30.089 2.558 0.651
#3 30.176 2.645 0.087
#4 30.184 2.653 0.008
#5 30.275 2.744 0.091
#6 30.295 2.764 0.021
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 6 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.531 30.295 2.764
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0540 +4.2611 -0.3910 +0.0197 +0.1109 +0.0183 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.2 72.2 317.1 FRAC -0.40 0.25 0.01 BFAC 0.00
REFINING SET # 179 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.24 -0.45 -0.45 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.889
#1 28.884 0.995 0.995
#2 28.968 1.079 0.084
#3 28.996 1.107 0.028
#4 29.002 1.113 0.006
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 4 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.889 29.002 1.113
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5759 +2.0565 -1.0613 -0.0356 +0.0301 -0.0087 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.8 72.7 315.4 FRAC -0.24 -0.44 -0.45 BFAC 0.00
REFINING SET # 180 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC -0.50 -0.32 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.736
#1 28.672 0.936 0.936
#2 28.771 1.035 0.099
#3 28.957 1.221 0.186
#4 29.093 1.356 0.135
#5 29.175 1.438 0.082
#6 29.183 1.447 0.008
#7 29.185 1.449 0.002
#8 29.185 1.449 0.001
#9 29.185 1.449 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.736 29.185 1.449
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +8.9819 -2.7005 +0.3719 -0.0027 -0.1152 +0.0565 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.6 89.1 141.5 FRAC -0.50 -0.31 -0.00 BFAC 0.00
REFINING SET # 181 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC 0.37 0.24 0.15 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.830
#1 28.724 0.893 0.893
#2 29.135 1.305 0.412
#3 29.251 1.420 0.115
#4 29.259 1.429 0.009
#5 29.271 1.441 0.012
#6 29.290 1.460 0.019
#7 29.291 1.461 0.001
#8 29.292 1.462 0.000
#9 29.292 1.462 0.000
#10 29.292 1.462 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.830 29.292 1.462
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.1190 -1.3687 +1.6682 -0.0213 -0.0558 -0.0320 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.4 69.0 320.7 FRAC 0.37 0.24 0.15 BFAC 0.00
REFINING SET # 182 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC -0.26 0.13 0.30 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.964
#1 29.035 1.070 1.070
#2 29.241 1.276 0.206
#3 29.289 1.325 0.048
#4 29.345 1.381 0.056
#5 29.356 1.392 0.010
#6 29.358 1.394 0.002
#7 29.358 1.394 0.001
#8 29.359 1.394 0.000
#9 29.359 1.395 0.000
#10 29.359 1.395 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.964 29.359 1.395
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.2646 +1.1369 -1.2485 +0.1327 +0.0908 +0.0692 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.8 71.2 316.3 FRAC -0.25 0.14 0.30 BFAC 0.00
REFINING SET # 183 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 260.8 111.9 318.6 FRAC -0.68 -0.35 -0.36 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.317
#1 27.670 0.353 0.353
#2 28.083 0.767 0.414
#3 28.141 0.824 0.058
#4 28.143 0.826 0.002
#5 28.146 0.830 0.003
#6 28.148 0.831 0.001
#7 28.149 0.832 0.001
#8 28.149 0.832 0.000
#9 28.149 0.832 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.317 28.149 0.832
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.2823 -1.2701 -2.2283 +0.0749 +0.0187 -0.0543 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 262.8 112.2 316.5 FRAC -0.68 -0.35 -0.36 BFAC 0.00
REFINING SET # 184 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.43 -0.53 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.440
#1 28.199 0.760 0.760
#2 28.845 1.406 0.646
#3 28.928 1.488 0.083
#4 28.972 1.533 0.044
#5 28.973 1.534 0.001
#6 28.985 1.545 0.011
#7 28.986 1.547 0.002
#8 28.989 1.549 0.002
#9 28.989 1.549 0.000
#10 28.991 1.552 0.002
#11 28.992 1.552 0.000
#12 28.992 1.552 0.000
#13 28.993 1.553 0.001
#14 28.994 1.555 0.002
#15 28.994 1.555 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.440 28.994 1.555
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.7837 +0.5690 -1.9919 -0.0685 +0.0546 -0.0458 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.2 71.0 315.2 FRAC -0.43 -0.53 -0.02 BFAC 0.00
REFINING SET # 185 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.49 0.38 -0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.600
#1 27.921 0.321 0.321
#2 28.253 0.653 0.332
#3 28.365 0.765 0.112
#4 28.383 0.782 0.018
#5 28.385 0.784 0.002
#6 28.393 0.793 0.009
#7 28.395 0.795 0.002
#8 28.396 0.796 0.001
#9 28.396 0.796 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.600 28.396 0.796
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.6162 +1.0627 -1.0330 -0.0460 +0.0996 +0.0423 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.7 76.0 312.7 FRAC 0.49 0.38 -0.03 BFAC 0.00
REFINING SET # 186 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC -0.45 -0.07 0.05 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.497
#1 28.055 0.558 0.558
#2 28.220 0.723 0.165
#3 28.224 0.727 0.004
#4 28.225 0.728 0.001
#5 28.226 0.728 0.000
#6 28.227 0.730 0.001
#7 28.229 0.732 0.002
#8 28.230 0.733 0.001
#9 28.232 0.735 0.001
#10 28.232 0.735 0.001
#11 28.233 0.736 0.000
#12 28.233 0.736 0.000
#13 28.233 0.736 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.497 28.233 0.736
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.9426 -2.2117 +0.0812 -0.0712 +0.0314 -0.1584 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.2 67.7 133.6 FRAC -0.46 -0.08 0.05 BFAC 0.00
REFINING SET # 187 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC -0.26 0.13 0.30 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 28.006
#1 28.884 0.878 0.878
#2 29.090 1.084 0.205
#3 29.273 1.267 0.183
#4 29.344 1.338 0.072
#5 29.357 1.351 0.012
#6 29.360 1.354 0.003
#7 29.362 1.356 0.002
#8 29.366 1.360 0.004
#9 29.370 1.364 0.004
#10 29.370 1.364 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
28.006 29.370 1.364
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.6892 +0.4991 -3.4051 +0.1337 +0.0621 +0.1019 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.6 70.3 316.5 FRAC -0.25 0.14 0.30 BFAC 0.00
REFINING SET # 188 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC -0.34 -0.05 -0.13 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.547
#1 30.225 2.679 2.679
#2 30.755 3.208 0.530
#3 31.004 3.458 0.249
#4 31.034 3.487 0.030
#5 31.049 3.502 0.015
#6 31.053 3.506 0.004
#7 31.053 3.506 0.000
#8 31.054 3.507 0.001
#9 31.054 3.507 0.000
#10 31.054 3.507 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.547 31.054 3.507
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -7.2655 -2.7671 -0.9493 -0.1153 -0.0744 -0.2081 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.1 71.3 314.9 FRAC -0.35 -0.06 -0.13 BFAC 0.00
REFINING SET # 189 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC 0.34 0.53 -0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.366
#1 28.416 1.050 1.050
#2 28.539 1.173 0.123
#3 28.546 1.180 0.007
#4 28.547 1.181 0.001
#5 28.548 1.183 0.001
#6 28.549 1.183 0.001
#7 28.549 1.183 0.000
#8 28.550 1.184 0.001
#9 28.550 1.184 0.000
#10 28.550 1.184 0.000
#11 28.550 1.184 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.366 28.550 1.184
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.7794 -1.1885 -1.8448 +0.0387 +0.0391 -0.0613 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.2 110.0 140.2 FRAC 0.34 0.53 -0.02 BFAC 0.00
REFINING SET # 190 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 75.9 135.7 FRAC 0.39 -0.22 -0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.245
#1 28.032 0.787 0.787
#2 28.199 0.954 0.167
#3 28.346 1.101 0.147
#4 28.385 1.140 0.039
#5 28.456 1.211 0.071
#6 28.563 1.318 0.107
#7 28.666 1.421 0.103
#8 28.723 1.478 0.057
#9 28.726 1.481 0.003
#10 28.930 1.685 0.204
#11 28.994 1.749 0.065
#12 29.122 1.877 0.128
#13 29.295 2.050 0.173
#14 29.317 2.072 0.022
#15 29.320 2.076 0.003
#16 29.349 2.104 0.028
#17 29.353 2.108 0.004
#18 29.355 2.110 0.002
#19 29.355 2.111 0.001
#20 29.356 2.111 0.001
#21 29.356 2.112 0.000
#22 29.356 2.112 0.000
#23 29.357 2.112 0.001
#24 29.357 2.112 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 24 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.245 29.357 2.112
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.6568 +5.3028 +3.6810 +0.5994 -0.5412 -0.1686 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 278.1 70.6 134.9 FRAC 0.40 -0.25 -0.01 BFAC 0.00
REFINING SET # 191 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 69.4 316.4 FRAC 0.17 0.54 0.57 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.505
#1 30.287 2.783 2.783
#2 30.555 3.050 0.267
#3 30.691 3.186 0.136
#4 30.876 3.371 0.185
#5 30.935 3.430 0.059
#6 30.948 3.444 0.014
#7 30.951 3.446 0.003
#8 30.956 3.451 0.005
#9 30.961 3.456 0.005
#10 30.961 3.457 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.505 30.961 3.457
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +6.8414 +3.7898 +2.7777 +0.4563 -0.1498 -0.1093 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.7 66.5 323.9 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 192 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.9 71.6 319.6 FRAC 0.36 0.32 -0.17 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.669
#1 28.996 1.327 1.327
#2 29.125 1.456 0.130
#3 29.155 1.487 0.030
#4 29.190 1.521 0.035
#5 29.207 1.538 0.017
#6 29.229 1.560 0.022
#7 29.231 1.562 0.001
#8 29.231 1.562 0.000
#9 29.231 1.563 0.001
#10 29.232 1.563 0.000
#11 29.232 1.563 0.000
#12 29.232 1.563 0.000
#13 29.232 1.563 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.669 29.232 1.563
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.9091 -3.4276 -1.8583 -0.0388 +0.0166 -0.0600 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.9 71.4 316.3 FRAC 0.35 0.32 -0.17 BFAC 0.00
REFINING SET # 193 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 345.0 2.4 63.7 FRAC 0.47 0.09 0.03 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.626 32.195 4.569
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.7891 +0.1122 -2.2394 -0.1968 +0.1054 +0.2707 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 11.7 115.0 FRAC 0.46 0.10 0.04 BFAC 0.00
REFINING SET # 194 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 112.6 149.9 FRAC 0.41 -0.06 0.06 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.753 31.579 3.826
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.1317 +0.8750 -7.1014 +0.2722 +0.0647 -0.1309 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.7 111.8 140.3 FRAC 0.41 -0.06 0.05 BFAC 0.00
REFINING SET # 195 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 88.9 142.0 FRAC 0.43 0.07 0.40 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.333 27.944 0.611
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3524 +0.8297 -1.4944 -0.0138 +0.0340 -0.0157 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.5 90.6 141.4 FRAC 0.43 0.07 0.40 BFAC 0.00
REFINING SET # 196 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.16 0.22 -0.08 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.422 32.362 4.939
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6351 -2.8925 +4.4054 -0.3326 +0.9369 +0.9808 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.2 111.1 142.3 FRAC 0.18 0.29 -0.04 BFAC 0.00
REFINING SET # 197 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC -0.46 -0.02 -0.19 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.361 28.447 1.086
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.1538 +0.3503 +1.7669 -0.0960 +0.0852 -0.0682 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 101.8 69.1 134.9 FRAC -0.47 -0.02 -0.20 BFAC 0.00
REFINING SET # 198 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC 0.26 0.40 0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.676 28.687 1.010
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.8608 -1.4094 +0.8871 -0.0094 +0.0301 +0.0181 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.8 79.3 135.2 FRAC 0.26 0.40 0.03 BFAC 0.00
REFINING SET # 199 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC -0.23 0.06 -0.13 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.595 28.577 0.982
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.3294 -2.4841 +1.2058 -0.0028 -0.1058 -0.1248 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.1 116.7 132.8 FRAC -0.23 0.05 -0.13 BFAC 0.00
REFINING SET # 200 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.8 110.2 145.0 FRAC -0.71 -0.35 -0.29 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.741 30.610 2.868
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.8674 -1.8716 -4.1793 -0.0098 +0.0225 +0.0141 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.1 110.9 139.3 FRAC -0.70 -0.35 -0.30 BFAC 0.00
REFINING SET # 201 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.8 110.2 145.0 FRAC -0.48 -0.13 -0.32 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.543 33.331 5.788
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.9073 -0.9360 -6.8340 +0.3442 -0.1335 +0.2600 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.1 112.1 137.3 FRAC -0.46 -0.13 -0.31 BFAC 0.00
REFINING SET # 202 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.0 70.0 127.5 FRAC 0.50 0.45 0.18 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.096 27.282 0.186
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3264 +0.7015 +0.6955 -0.0162 +0.0100 +0.0062 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.8 69.3 127.4 FRAC 0.50 0.45 0.18 BFAC 0.00
REFINING SET # 203 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.24 -0.44 -0.45 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.913 29.007 1.094
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.2614 -4.4270 -0.4890 +0.0258 -0.0267 +0.0899 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.6 72.7 315.4 FRAC -0.24 -0.44 -0.45 BFAC 0.00
REFINING SET # 204 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.25 0.13 0.30 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.870 29.359 1.489
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0645 -1.9918 -1.1521 -0.0411 +0.0368 +0.0216 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.8 71.2 316.3 FRAC -0.25 0.14 0.30 BFAC 0.00
REFINING SET # 205 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.7 14.8 102.0 FRAC -0.12 -0.02 -0.43 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.679 28.600 0.921
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.8856 +1.3580 -0.9551 -0.0085 +0.0603 -0.0056 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 328.6 12.9 90.3 FRAC -0.13 -0.02 -0.43 BFAC 0.00
REFINING SET # 206 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.49 0.30 -0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.251 27.721 0.471
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4964 +1.7928 -0.3115 -0.0314 -0.0360 +0.2236 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 110.5 137.0 FRAC 0.49 0.30 0.01 BFAC 0.00
REFINING SET # 207 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.33 0.29 -0.07 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.187 30.406 3.218
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.8316 +1.0438 -4.1149 -0.1277 +0.0978 +0.1591 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.7 FRAC -0.33 0.30 -0.06 BFAC 0.00
REFINING SET # 208 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC -0.41 0.25 0.01 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.646 30.378 2.731
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -7.8265 +1.4133 -0.5142 +0.0250 +0.0852 +0.0309 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.0 73.0 315.9 FRAC -0.40 0.25 0.01 BFAC 0.00
REFINING SET # 193 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 345.0 2.4 63.7 FRAC 0.47 0.09 0.03 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.626
#1 30.913 3.288 3.288
#2 31.833 4.208 0.920
#3 32.118 4.492 0.284
#4 32.158 4.533 0.041
#5 32.186 4.561 0.028
#6 32.194 4.568 0.007
#7 32.194 4.569 0.001
#8 32.195 4.569 0.001
#9 32.195 4.569 0.000
#10 32.195 4.569 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.626 32.195 4.569
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +10.7891 +0.1122 -2.2394 -0.1968 +0.1054 +0.2707 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 297.6 11.7 115.0 FRAC 0.46 0.10 0.04 BFAC 0.00
REFINING SET # 194 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 112.6 149.9 FRAC 0.41 -0.06 0.06 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.753
#1 29.718 1.965 1.965
#2 30.548 2.795 0.831
#3 31.296 3.543 0.748
#4 31.515 3.762 0.218
#5 31.551 3.798 0.036
#6 31.572 3.819 0.021
#7 31.575 3.822 0.003
#8 31.578 3.825 0.003
#9 31.578 3.825 0.000
#10 31.578 3.825 0.000
#11 31.579 3.826 0.001
#12 31.579 3.826 0.000
#13 31.579 3.826 0.000
#14 31.579 3.826 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.753 31.579 3.826
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -6.1317 +0.8750 -7.1014 +0.2722 +0.0647 -0.1309 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.7 111.8 140.3 FRAC 0.41 -0.06 0.05 BFAC 0.00
REFINING SET # 195 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 88.9 142.0 FRAC 0.43 0.07 0.40 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.333
#1 27.835 0.501 0.501
#2 27.923 0.590 0.088
#3 27.934 0.601 0.011
#4 27.941 0.608 0.007
#5 27.943 0.610 0.002
#6 27.944 0.611 0.001
#7 27.944 0.611 0.000
#8 27.944 0.611 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.333 27.944 0.611
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3524 +0.8297 -1.4944 -0.0138 +0.0340 -0.0157 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.5 90.6 141.4 FRAC 0.43 0.07 0.40 BFAC 0.00
REFINING SET # 196 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.16 0.22 -0.08 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.422
#1 27.990 0.568 0.568
#2 28.381 0.958 0.390
#3 29.235 1.813 0.854
#4 29.647 2.225 0.413
#5 30.103 2.681 0.456
#6 31.416 3.994 1.313
#7 31.994 4.572 0.578
#8 32.187 4.764 0.193
#9 32.200 4.778 0.013
#10 32.316 4.893 0.116
#11 32.341 4.918 0.025
#12 32.351 4.929 0.011
#13 32.358 4.935 0.007
#14 32.361 4.939 0.003
#15 32.361 4.939 0.000
#16 32.362 4.939 0.000
#17 32.362 4.939 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.422 32.362 4.939
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.6351 -2.8925 +4.4054 -0.3326 +0.9369 +0.9808 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.2 111.1 142.3 FRAC 0.18 0.29 -0.04 BFAC 0.00
REFINING SET # 197 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC -0.46 -0.02 -0.19 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.361
#1 28.008 0.648 0.648
#2 28.385 1.024 0.376
#3 28.397 1.037 0.013
#4 28.436 1.076 0.039
#5 28.442 1.082 0.006
#6 28.445 1.084 0.002
#7 28.447 1.086 0.002
#8 28.447 1.086 0.000
#9 28.447 1.086 0.000
#10 28.447 1.086 0.000
#11 28.447 1.086 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.361 28.447 1.086
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.1538 +0.3503 +1.7669 -0.0960 +0.0852 -0.0682 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 101.8 69.1 134.9 FRAC -0.47 -0.02 -0.20 BFAC 0.00
REFINING SET # 198 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.8 81.8 135.6 FRAC 0.26 0.40 0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.676
#1 28.539 0.862 0.862
#2 28.650 0.973 0.111
#3 28.668 0.991 0.018
#4 28.680 1.004 0.012
#5 28.687 1.010 0.007
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.676 28.687 1.010
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.8608 -1.4094 +0.8871 -0.0094 +0.0301 +0.0181 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.8 79.3 135.2 FRAC 0.26 0.40 0.03 BFAC 0.00
REFINING SET # 199 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC -0.23 0.06 -0.13 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.595
#1 28.195 0.600 0.600
#2 28.446 0.851 0.251
#3 28.484 0.889 0.038
#4 28.562 0.967 0.077
#5 28.565 0.970 0.003
#6 28.572 0.976 0.007
#7 28.573 0.978 0.001
#8 28.576 0.981 0.003
#9 28.577 0.982 0.000
#10 28.577 0.982 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.595 28.577 0.982
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.3294 -2.4841 +1.2058 -0.0028 -0.1058 -0.1248 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.1 116.7 132.8 FRAC -0.23 0.05 -0.13 BFAC 0.00
REFINING SET # 200 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.8 110.2 145.0 FRAC -0.71 -0.35 -0.29 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.741
#1 30.268 2.527 2.527
#2 30.560 2.819 0.292
#3 30.568 2.826 0.007
#4 30.604 2.862 0.036
#5 30.606 2.864 0.002
#6 30.608 2.867 0.003
#7 30.609 2.868 0.001
#8 30.609 2.868 0.000
#9 30.610 2.868 0.000
#10 30.610 2.868 0.000
#11 30.610 2.868 0.000
#12 30.610 2.868 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.741 30.610 2.868
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.8674 -1.8716 -4.1793 -0.0098 +0.0225 +0.0141 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.1 110.9 139.3 FRAC -0.70 -0.35 -0.30 BFAC 0.00
REFINING SET # 201 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.8 110.2 145.0 FRAC -0.48 -0.13 -0.32 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.543
#1 31.087 3.544 3.544
#2 32.468 4.924 1.380
#3 33.197 5.654 0.729
#4 33.296 5.753 0.100
#5 33.303 5.760 0.007
#6 33.314 5.771 0.010
#7 33.325 5.782 0.012
#8 33.327 5.783 0.001
#9 33.327 5.784 0.001
#10 33.331 5.788 0.004
#11 33.331 5.788 0.000
#12 33.331 5.788 0.000
#13 33.331 5.788 0.000
#14 33.331 5.788 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.543 33.331 5.788
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.9073 -0.9360 -6.8340 +0.3442 -0.1335 +0.2600 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.1 112.1 137.3 FRAC -0.46 -0.13 -0.31 BFAC 0.00
REFINING SET # 202 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.0 70.0 127.5 FRAC 0.50 0.45 0.18 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.096
#1 27.200 0.104 0.104
#2 27.265 0.169 0.065
#3 27.273 0.177 0.008
#4 27.280 0.184 0.007
#5 27.281 0.185 0.001
#6 27.282 0.186 0.001
#7 27.282 0.186 0.000
#8 27.282 0.186 0.000
#9 27.282 0.186 0.000
#10 27.282 0.186 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.096 27.282 0.186
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.3264 +0.7015 +0.6955 -0.0162 +0.0100 +0.0062 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.8 69.3 127.4 FRAC 0.50 0.45 0.18 BFAC 0.00
REFINING SET # 203 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.24 -0.44 -0.45 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.913
#1 28.281 0.369 0.369
#2 28.898 0.985 0.617
#3 28.962 1.050 0.064
#4 28.999 1.086 0.037
#5 29.005 1.093 0.006
#6 29.006 1.094 0.001
#7 29.007 1.094 0.000
#8 29.007 1.094 0.000
#9 29.007 1.094 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.913 29.007 1.094
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.2614 -4.4270 -0.4890 +0.0258 -0.0267 +0.0899 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.6 72.7 315.4 FRAC -0.24 -0.44 -0.45 BFAC 0.00
REFINING SET # 204 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.25 0.13 0.30 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.870
#1 28.580 0.710 0.710
#2 29.197 1.327 0.617
#3 29.290 1.420 0.093
#4 29.303 1.433 0.013
#5 29.317 1.447 0.014
#6 29.339 1.470 0.023
#7 29.349 1.480 0.010
#8 29.352 1.483 0.003
#9 29.357 1.487 0.004
#10 29.359 1.489 0.002
#11 29.359 1.489 0.000
#12 29.359 1.489 0.000
#13 29.359 1.489 0.000
#14 29.359 1.489 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.870 29.359 1.489
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0645 -1.9918 -1.1521 -0.0411 +0.0368 +0.0216 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.8 71.2 316.3 FRAC -0.25 0.14 0.30 BFAC 0.00
REFINING SET # 205 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.7 14.8 102.0 FRAC -0.12 -0.02 -0.43 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.679
#1 28.118 0.439 0.439
#2 28.470 0.791 0.352
#3 28.490 0.811 0.020
#4 28.564 0.885 0.074
#5 28.577 0.897 0.013
#6 28.585 0.906 0.008
#7 28.600 0.921 0.015
#8 28.600 0.921 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.679 28.600 0.921
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.8856 +1.3580 -0.9551 -0.0085 +0.0603 -0.0056 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 328.6 12.9 90.3 FRAC -0.13 -0.02 -0.43 BFAC 0.00
REFINING SET # 206 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.49 0.30 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.251
#1 27.605 0.354 0.354
#2 27.667 0.417 0.063
#3 27.698 0.447 0.030
#4 27.704 0.453 0.006
#5 27.707 0.456 0.003
#6 27.708 0.458 0.002
#7 27.714 0.463 0.006
#8 27.718 0.467 0.004
#9 27.720 0.469 0.002
#10 27.721 0.470 0.001
#11 27.721 0.471 0.000
#12 27.721 0.471 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.251 27.721 0.471
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.4964 +1.7928 -0.3115 -0.0314 -0.0360 +0.2236 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 110.5 137.0 FRAC 0.49 0.30 0.01 BFAC 0.00
REFINING SET # 207 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.33 0.29 -0.07 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.187
#1 29.834 2.647 2.647
#2 29.835 2.648 0.001
#3 30.219 3.031 0.383
#4 30.345 3.158 0.127
#5 30.359 3.171 0.013
#6 30.388 3.201 0.030
#7 30.395 3.208 0.007
#8 30.403 3.215 0.008
#9 30.405 3.218 0.003
#10 30.405 3.218 0.000
#11 30.406 3.218 0.000
#12 30.406 3.218 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.187 30.406 3.218
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.8316 +1.0438 -4.1149 -0.1277 +0.0978 +0.1591 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.7 FRAC -0.33 0.30 -0.06 BFAC 0.00
REFINING SET # 208 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 268.2 66.7 321.1 FRAC -0.41 0.25 0.01 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.646
#1 29.863 2.217 2.217
#2 30.011 2.364 0.148
#3 30.098 2.452 0.087
#4 30.107 2.461 0.009
#5 30.115 2.469 0.009
#6 30.129 2.482 0.013
#7 30.144 2.498 0.016
#8 30.222 2.576 0.078
#9 30.231 2.585 0.009
#10 30.288 2.642 0.057
#11 30.298 2.652 0.010
#12 30.308 2.661 0.009
#13 30.339 2.693 0.032
#14 30.363 2.717 0.024
#15 30.372 2.726 0.009
#16 30.375 2.729 0.003
#17 30.377 2.731 0.002
#18 30.377 2.731 0.001
#19 30.378 2.731 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.646 30.378 2.731
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -7.8265 +1.4133 -0.5142 +0.0250 +0.0852 +0.0309 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.0 73.0 315.9 FRAC -0.40 0.25 0.01 BFAC 0.00
REFINING SET # 209 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC -0.28 -0.51 -0.49 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.522 30.884 3.361
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.8681 -6.8976 +5.9959 +0.2345 +0.3590 -0.2363 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 266.6 109.7 138.2 FRAC -0.27 -0.50 -0.50 BFAC 0.00
REFINING SET # 210 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.16 0.22 0.22 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.324 29.033 1.709
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0437 -5.7299 -1.3452 -0.2007 -0.0382 -0.0636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.1 72.3 314.4 FRAC -0.17 0.21 0.22 BFAC 0.00
REFINING SET # 211 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 69.4 316.4 FRAC 0.70 0.36 0.30 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.653 31.092 3.439
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.2806 +2.7597 +0.4676 +0.1442 -0.2038 -0.0259 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.8 66.8 320.1 FRAC 0.70 0.34 0.30 BFAC 0.00
REFINING SET # 212 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.05 -0.14 0.51 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.234 28.519 1.286
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.0258 -2.0073 -3.1433 +0.1807 -0.0914 +0.1441 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.7 73.1 311.5 FRAC -0.04 -0.14 0.52 BFAC 0.00
REFINING SET # 213 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.24 -0.50 -0.48 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.624 29.139 1.515
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.7466 +0.9817 -2.0058 +0.1940 +0.0552 -0.0518 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.8 71.0 315.2 FRAC -0.23 -0.49 -0.49 BFAC 0.00
REFINING SET # 214 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 74.1 138.1 FRAC -0.22 -0.57 -0.18 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.661 28.590 0.929
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2396 -0.3096 -2.9622 -0.0064 -0.0406 -0.0098 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.7 74.9 135.2 FRAC -0.22 -0.58 -0.18 BFAC 0.00
REFINING SET # 215 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC 0.20 0.30 -0.05 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.325 29.857 2.532
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.4013 -0.0138 -2.8725 -0.1222 +0.0331 -0.2035 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.2 112.4 141.3 FRAC 0.19 0.29 -0.06 BFAC 0.00
REFINING SET # 216 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.38 0.46 0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.431 28.944 1.513
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3279 -1.5069 -3.4491 -0.1013 +0.1069 -0.1059 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.0 116.8 138.1 FRAC 0.37 0.46 0.02 BFAC 0.00
REFINING SET # 217 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 341.4 14.4 78.6 FRAC -0.11 0.01 -0.43 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.373 28.426 1.053
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3333 -2.6827 -1.4608 -0.0126 -0.0462 +0.0229 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 333.1 12.1 85.2 FRAC -0.11 0.00 -0.42 BFAC 0.00
REFINING SET # 218 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.45 0.07 -0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.181 29.153 1.972
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6624 +3.6453 -1.9877 +0.1750 -0.0477 +0.0087 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 73.1 314.3 FRAC 0.46 0.07 -0.04 BFAC 0.00
REFINING SET # 219 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC 0.05 0.09 -0.26 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.274 27.870 0.596
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6456 -0.3460 -0.0185 -0.0054 +0.0735 -0.0807 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.1 72.4 317.1 FRAC 0.05 0.10 -0.26 BFAC 0.00
REFINING SET # 220 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.14 0.12 0.52 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.150 29.241 2.092
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.7853 +2.3946 -0.9652 -0.0056 -0.2310 +0.1248 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.0 71.0 316.9 FRAC -0.15 0.12 0.53 BFAC 0.00
REFINING SET # 221 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.5 75.3 128.3 FRAC 0.38 -0.23 -0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.172 28.640 1.468
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.1233 +1.4512 +5.7268 +0.4527 -0.2227 +0.3689 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.3 74.4 133.7 FRAC 0.40 -0.24 -0.01 BFAC 0.00
REFINING SET # 222 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.04 -0.12 -0.34 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.504 28.883 1.379
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.4225 -2.7914 -2.1302 -0.0888 +0.0382 -0.0409 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.7 114.6 136.5 FRAC -0.05 -0.12 -0.34 BFAC 0.00
REFINING SET # 223 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.13 0.02 -0.35 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.601 27.958 0.357
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3664 -0.7316 -0.5610 +0.1018 -0.0267 +0.0355 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.9 73.6 314.7 FRAC 0.14 0.02 -0.35 BFAC 0.00
REFINING SET # 224 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.30 -0.03 -0.41 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.109 28.646 1.537
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.8261 +0.1956 -1.9529 +0.1020 -0.1528 +0.0827 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.5 70.9 315.2 FRAC 0.31 -0.03 -0.41 BFAC 0.00
REFINING SET # 209 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.1 138.1 FRAC -0.28 -0.51 -0.49 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.522
#1 28.405 0.882 0.882
#2 29.164 1.642 0.760
#3 29.282 1.760 0.118
#4 29.582 2.060 0.300
#5 30.253 2.730 0.670
#6 30.414 2.892 0.162
#7 30.414 2.892 0.000
#8 30.610 3.087 0.195
#9 30.720 3.197 0.110
#10 30.856 3.333 0.136
#11 30.873 3.350 0.017
#12 30.879 3.357 0.007
#13 30.880 3.358 0.001
#14 30.881 3.359 0.001
#15 30.882 3.359 0.001
#16 30.883 3.361 0.001
#17 30.884 3.361 0.001
#18 30.884 3.361 0.000
#19 30.884 3.361 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.522 30.884 3.361
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.8681 -6.8976 +5.9959 +0.2345 +0.3590 -0.2363 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 266.6 109.7 138.2 FRAC -0.27 -0.50 -0.50 BFAC 0.00
REFINING SET # 210 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.16 0.22 0.22 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.324
#1 28.287 0.963 0.963
#2 28.711 1.387 0.424
#3 28.886 1.562 0.176
#4 28.954 1.629 0.067
#5 29.021 1.697 0.067
#6 29.027 1.702 0.006
#7 29.031 1.707 0.004
#8 29.033 1.708 0.002
#9 29.033 1.709 0.000
#10 29.033 1.709 0.000
#11 29.033 1.709 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.324 29.033 1.709
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.0437 -5.7299 -1.3452 -0.2007 -0.0382 -0.0636 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.1 72.3 314.4 FRAC -0.17 0.21 0.22 BFAC 0.00
REFINING SET # 211 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 69.4 316.4 FRAC 0.70 0.36 0.30 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.653
#1 30.435 2.782 2.782
#2 31.007 3.354 0.572
#3 31.073 3.420 0.066
#4 31.083 3.430 0.010
#5 31.090 3.437 0.007
#6 31.091 3.437 0.001
#7 31.091 3.438 0.000
#8 31.092 3.438 0.001
#9 31.092 3.439 0.000
#10 31.092 3.439 0.000
#11 31.092 3.439 0.000
#12 31.092 3.439 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.653 31.092 3.439
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.2806 +2.7597 +0.4676 +0.1442 -0.2038 -0.0259 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.8 66.8 320.1 FRAC 0.70 0.34 0.30 BFAC 0.00
REFINING SET # 212 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.05 -0.14 0.51 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.234
#1 27.960 0.727 0.727
#2 28.159 0.925 0.198
#3 28.268 1.034 0.109
#4 28.484 1.250 0.216
#5 28.519 1.286 0.036
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.234 28.519 1.286
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.0258 -2.0073 -3.1433 +0.1807 -0.0914 +0.1441 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.7 73.1 311.5 FRAC -0.04 -0.14 0.52 BFAC 0.00
REFINING SET # 213 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.24 -0.50 -0.48 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.624
#1 28.303 0.679 0.679
#2 28.890 1.266 0.587
#3 28.991 1.367 0.101
#4 29.099 1.475 0.108
#5 29.110 1.486 0.011
#6 29.129 1.505 0.019
#7 29.129 1.506 0.001
#8 29.137 1.513 0.007
#9 29.138 1.514 0.001
#10 29.139 1.515 0.001
#11 29.139 1.515 0.000
#12 29.139 1.515 0.000
#13 29.139 1.515 0.000
#14 29.139 1.515 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.624 29.139 1.515
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.7466 +0.9817 -2.0058 +0.1940 +0.0552 -0.0518 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.8 71.0 315.2 FRAC -0.23 -0.49 -0.49 BFAC 0.00
REFINING SET # 214 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.4 74.1 138.1 FRAC -0.22 -0.57 -0.18 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.661
#1 28.376 0.715 0.715
#2 28.485 0.824 0.109
#3 28.521 0.861 0.036
#4 28.578 0.917 0.057
#5 28.585 0.924 0.007
#6 28.586 0.925 0.001
#7 28.587 0.926 0.001
#8 28.588 0.927 0.000
#9 28.590 0.929 0.002
#10 28.590 0.929 0.000
#11 28.590 0.929 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.661 28.590 0.929
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.2396 -0.3096 -2.9622 -0.0064 -0.0406 -0.0098 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.7 74.9 135.2 FRAC -0.22 -0.58 -0.18 BFAC 0.00
REFINING SET # 215 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC 0.20 0.30 -0.05 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.325
#1 29.448 2.123 2.123
#2 29.766 2.441 0.318
#3 29.852 2.527 0.086
#4 29.853 2.528 0.001
#5 29.855 2.530 0.002
#6 29.856 2.531 0.001
#7 29.856 2.531 0.000
#8 29.857 2.532 0.001
#9 29.857 2.532 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.325 29.857 2.532
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.4013 -0.0138 -2.8725 -0.1222 +0.0331 -0.2035 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 92.2 112.4 141.3 FRAC 0.19 0.29 -0.06 BFAC 0.00
REFINING SET # 216 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.38 0.46 0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.431
#1 28.521 1.090 1.090
#2 28.731 1.300 0.210
#3 28.780 1.349 0.050
#4 28.822 1.391 0.042
#5 28.827 1.396 0.005
#6 28.859 1.428 0.032
#7 28.880 1.449 0.020
#8 28.920 1.489 0.041
#9 28.932 1.501 0.012
#10 28.940 1.509 0.007
#11 28.940 1.509 0.000
#12 28.943 1.512 0.003
#13 28.943 1.512 0.000
#14 28.944 1.513 0.001
#15 28.944 1.513 0.000
#16 28.944 1.513 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.431 28.944 1.513
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.3279 -1.5069 -3.4491 -0.1013 +0.1069 -0.1059 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.0 116.8 138.1 FRAC 0.37 0.46 0.02 BFAC 0.00
REFINING SET # 217 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 341.4 14.4 78.6 FRAC -0.11 0.01 -0.43 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.373
#1 28.254 0.881 0.881
#2 28.387 1.014 0.133
#3 28.426 1.053 0.040
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 3 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.373 28.426 1.053
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.3333 -2.6827 -1.4608 -0.0126 -0.0462 +0.0229 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 333.1 12.1 85.2 FRAC -0.11 0.00 -0.42 BFAC 0.00
REFINING SET # 218 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.45 0.07 -0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.181
#1 28.659 1.479 1.479
#2 28.971 1.791 0.312
#3 29.092 1.911 0.120
#4 29.123 1.943 0.032
#5 29.135 1.954 0.011
#6 29.147 1.967 0.013
#7 29.148 1.968 0.001
#8 29.149 1.968 0.000
#9 29.150 1.970 0.001
#10 29.152 1.971 0.001
#11 29.152 1.972 0.001
#12 29.153 1.972 0.000
#13 29.153 1.972 0.000
#14 29.153 1.972 0.000
#15 29.153 1.972 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.181 29.153 1.972
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.6624 +3.6453 -1.9877 +0.1750 -0.0477 +0.0087 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.5 73.1 314.3 FRAC 0.46 0.07 -0.04 BFAC 0.00
REFINING SET # 219 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC 0.05 0.09 -0.26 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.274
#1 27.785 0.511 0.511
#2 27.857 0.583 0.072
#3 27.866 0.592 0.008
#4 27.867 0.593 0.002
#5 27.868 0.594 0.001
#6 27.869 0.595 0.000
#7 27.869 0.595 0.000
#8 27.869 0.595 0.000
#9 27.869 0.595 0.000
#10 27.870 0.596 0.000
#11 27.870 0.596 0.000
#12 27.870 0.596 0.000
#13 27.870 0.596 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.274 27.870 0.596
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.6456 -0.3460 -0.0185 -0.0054 +0.0735 -0.0807 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.1 72.4 317.1 FRAC 0.05 0.10 -0.26 BFAC 0.00
REFINING SET # 220 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.14 0.12 0.52 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.150
#1 28.226 1.076 1.076
#2 28.980 1.831 0.754
#3 29.181 2.031 0.201
#4 29.223 2.074 0.043
#5 29.224 2.074 0.001
#6 29.229 2.080 0.005
#7 29.238 2.089 0.009
#8 29.240 2.090 0.002
#9 29.240 2.091 0.001
#10 29.241 2.091 0.000
#11 29.241 2.092 0.000
#12 29.241 2.092 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.150 29.241 2.092
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.7853 +2.3946 -0.9652 -0.0056 -0.2310 +0.1248 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 271.0 71.0 316.9 FRAC -0.15 0.12 0.53 BFAC 0.00
REFINING SET # 221 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.5 75.3 128.3 FRAC 0.38 -0.23 -0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.172
#1 27.727 0.555 0.555
#2 27.981 0.810 0.254
#3 28.255 1.083 0.274
#4 28.396 1.225 0.141
#5 28.464 1.292 0.068
#6 28.589 1.417 0.124
#7 28.640 1.468 0.051
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.172 28.640 1.468
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.1233 +1.4512 +5.7268 +0.4527 -0.2227 +0.3689 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 276.3 74.4 133.7 FRAC 0.40 -0.24 -0.01 BFAC 0.00
REFINING SET # 222 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.04 -0.12 -0.34 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.504
#1 28.086 0.582 0.582
#2 28.150 0.646 0.065
#3 28.158 0.654 0.007
#4 28.172 0.668 0.014
#5 28.202 0.698 0.030
#6 28.202 0.698 0.000
#7 28.228 0.724 0.025
#8 28.358 0.854 0.130
#9 28.679 1.175 0.321
#10 28.756 1.252 0.078
#11 28.792 1.288 0.036
#12 28.860 1.356 0.068
#13 28.878 1.374 0.018
#14 28.882 1.378 0.004
#15 28.883 1.379 0.000
#16 28.883 1.379 0.000
#17 28.883 1.379 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.504 28.883 1.379
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.4225 -2.7914 -2.1302 -0.0888 +0.0382 -0.0409 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.7 114.6 136.5 FRAC -0.05 -0.12 -0.34 BFAC 0.00
REFINING SET # 223 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.13 0.02 -0.35 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.601
#1 27.917 0.316 0.316
#2 27.948 0.347 0.031
#3 27.953 0.352 0.005
#4 27.954 0.353 0.001
#5 27.956 0.355 0.003
#6 27.958 0.357 0.001
#7 27.958 0.357 0.000
#8 27.958 0.357 0.000
#9 27.958 0.357 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.601 27.958 0.357
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3664 -0.7316 -0.5610 +0.1018 -0.0267 +0.0355 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.9 73.6 314.7 FRAC 0.14 0.02 -0.35 BFAC 0.00
REFINING SET # 224 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.30 -0.03 -0.41 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.109
#1 27.777 0.669 0.669
#2 28.487 1.379 0.710
#3 28.505 1.397 0.018
#4 28.619 1.510 0.114
#5 28.638 1.529 0.019
#6 28.639 1.531 0.001
#7 28.640 1.532 0.001
#8 28.641 1.533 0.001
#9 28.643 1.534 0.001
#10 28.644 1.535 0.001
#11 28.645 1.537 0.001
#12 28.645 1.537 0.000
#13 28.646 1.537 0.000
#14 28.646 1.537 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.109 28.646 1.537
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.8261 +0.1956 -1.9529 +0.1020 -0.1528 +0.0827 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.5 70.9 315.2 FRAC 0.31 -0.03 -0.41 BFAC 0.00
REFINING SET # 225 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC -0.43 -0.16 -0.07 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.892 29.060 1.168
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.3711 +1.6574 +4.4458 +0.1226 +0.2723 -0.1526 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.8 31.7 143.5 FRAC -0.42 -0.15 -0.08 BFAC 0.00
REFINING SET # 226 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.01 0.57 0.27 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.474 27.762 0.288
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0930 +0.0772 +0.9270 +0.0652 +0.0341 -0.0359 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 101.2 68.7 134.0 FRAC 0.01 0.57 0.26 BFAC 0.00
REFINING SET # 227 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC -0.05 -0.48 -0.39 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.701 28.975 1.274
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.1902 +1.3301 +3.4090 -0.0650 +0.0280 +0.0554 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.8 113.5 145.8 FRAC -0.04 -0.47 -0.38 BFAC 0.00
REFINING SET # 228 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.41 -0.31 -0.20 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.640 28.378 0.738
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.1411 -2.2093 -0.5718 -0.0403 -0.0850 +0.0579 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.2 72.3 316.2 FRAC -0.42 -0.31 -0.20 BFAC 0.00
REFINING SET # 229 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC 0.18 0.15 0.30 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.527 27.987 0.460
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5842 -2.1672 -1.7260 -0.1252 -0.1281 -0.1188 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.7 64.4 320.8 FRAC 0.17 0.14 0.29 BFAC 0.00
REFINING SET # 230 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.5 73.6 138.8 FRAC 0.32 0.16 0.02 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.300 28.728 1.428
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.0659 +7.7279 +1.7365 +0.0730 -0.1697 +0.0738 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 97.1 70.2 136.0 FRAC 0.32 0.15 0.02 BFAC 0.00
REFINING SET # 231 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.10 -0.41 0.14 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.947 27.851 0.904
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.0039 +0.0290 -3.0773 +0.0558 +0.0366 -0.0186 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 109.1 138.2 FRAC -0.10 -0.41 0.14 BFAC 0.00
REFINING SET # 232 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.7 61.9 322.9 FRAC 0.70 0.34 0.29 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.512 31.095 3.582
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.1932 +3.3630 -0.2492 -0.0506 +0.0797 -0.0056 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.9 66.8 320.1 FRAC 0.70 0.35 0.30 BFAC 0.00
REFINING SET # 233 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.54 -0.07 -0.06 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.039 35.258 8.219
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +9.2342 +3.2407 +10.8440 -0.2530 -0.1933 +0.6981 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.8 109.6 151.8 FRAC -0.55 -0.07 -0.02 BFAC 0.00
REFINING SET # 234 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.19 -0.52 -0.56 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 22 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.279 30.144 2.865
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.4155 -0.2996 -4.3575 +0.3241 -0.2017 -0.1658 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.2 111.8 138.7 FRAC -0.18 -0.54 -0.57 BFAC 0.00
REFINING SET # 235 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 327.3 8.7 82.4 FRAC 0.48 0.08 0.03 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.286 31.509 4.222
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.8897 -4.9948 -7.9184 +0.1575 -0.0242 +0.3689 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 282.9 15.0 123.7 FRAC 0.49 0.08 0.04 BFAC 0.00
REFINING SET # 236 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 115.1 146.5 FRAC -0.48 0.03 -0.04 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.403 31.101 3.697
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.4727 +7.2739 +3.6149 +0.3123 +0.3914 +0.3128 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 282.9 115.4 156.3 FRAC -0.44 0.06 -0.03 BFAC 0.00
REFINING SET # 237 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 277.6 101.4 149.0 FRAC 0.03 0.07 0.32 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.558 28.630 1.072
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.0439 +4.0412 +0.8873 +0.1292 -0.0292 +0.0865 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 280.4 97.8 148.4 FRAC 0.03 0.06 0.33 BFAC 0.00
REFINING SET # 238 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.15 0.04 -0.35 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.174 28.067 0.893
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6479 -1.4578 -1.2240 +0.1181 -0.0960 +0.0545 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.4 72.1 314.9 FRAC 0.15 0.04 -0.35 BFAC 0.00
REFINING SET # 239 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 75.9 135.7 FRAC 0.41 0.51 0.02 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.361 29.060 1.699
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.8267 -0.4223 -5.2403 +0.2229 -0.1474 -0.1634 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.4 82.9 134.2 FRAC 0.41 0.51 0.01 BFAC 0.00
REFINING SET # 240 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 115.1 146.5 FRAC 0.40 0.37 0.13 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.560 29.096 1.535
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.7700 +1.4723 -2.8442 +0.0597 +0.0632 -0.1378 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 112.7 141.3 FRAC 0.40 0.37 0.12 BFAC 0.00
REFINING SET # 225 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC -0.43 -0.16 -0.07 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.892
#1 28.120 0.228 0.228
#2 28.392 0.500 0.272
#3 28.631 0.739 0.239
#4 28.704 0.812 0.073
#5 28.917 1.025 0.213
#6 29.016 1.125 0.100
#7 29.053 1.162 0.037
#8 29.055 1.164 0.002
#9 29.059 1.168 0.004
#10 29.060 1.168 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.892 29.060 1.168
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.3711 +1.6574 +4.4458 +0.1226 +0.2723 -0.1526 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.8 31.7 143.5 FRAC -0.42 -0.15 -0.08 BFAC 0.00
REFINING SET # 226 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.4 66.8 131.8 FRAC 0.01 0.57 0.27 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.474
#1 27.609 0.135 0.135
#2 27.706 0.231 0.096
#3 27.732 0.258 0.027
#4 27.741 0.267 0.009
#5 27.754 0.280 0.013
#6 27.761 0.287 0.007
#7 27.762 0.287 0.000
#8 27.762 0.288 0.001
#9 27.762 0.288 0.000
#10 27.762 0.288 0.000
#11 27.762 0.288 0.000
#12 27.762 0.288 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.474 27.762 0.288
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.0930 +0.0772 +0.9270 +0.0652 +0.0341 -0.0359 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 101.2 68.7 134.0 FRAC 0.01 0.57 0.26 BFAC 0.00
REFINING SET # 227 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC -0.05 -0.48 -0.39 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.701
#1 28.935 1.234 1.234
#2 28.953 1.252 0.018
#3 28.962 1.261 0.009
#4 28.969 1.268 0.007
#5 28.972 1.271 0.003
#6 28.974 1.273 0.002
#7 28.975 1.274 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.701 28.975 1.274
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +3.1902 +1.3301 +3.4090 -0.0650 +0.0280 +0.0554 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.8 113.5 145.8 FRAC -0.04 -0.47 -0.38 BFAC 0.00
REFINING SET # 228 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 267.4 74.6 315.5 FRAC -0.41 -0.31 -0.20 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.640
#1 28.091 0.450 0.450
#2 28.344 0.704 0.254
#3 28.367 0.727 0.023
#4 28.370 0.730 0.003
#5 28.377 0.737 0.007
#6 28.378 0.737 0.001
#7 28.378 0.738 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 7 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.640 28.378 0.738
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.1411 -2.2093 -0.5718 -0.0403 -0.0850 +0.0579 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 269.2 72.3 316.2 FRAC -0.42 -0.31 -0.20 BFAC 0.00
REFINING SET # 229 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC 0.18 0.15 0.30 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.527
#1 27.681 0.155 0.155
#2 27.799 0.272 0.118
#3 27.920 0.393 0.121
#4 27.959 0.432 0.039
#5 27.969 0.442 0.011
#6 27.974 0.447 0.005
#7 27.978 0.451 0.003
#8 27.986 0.459 0.008
#9 27.987 0.460 0.001
#10 27.987 0.460 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.527 27.987 0.460
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.5842 -2.1672 -1.7260 -0.1252 -0.1281 -0.1188 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.7 64.4 320.8 FRAC 0.17 0.14 0.29 BFAC 0.00
REFINING SET # 230 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.5 73.6 138.8 FRAC 0.32 0.16 0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.300
#1 27.903 0.604 0.604
#2 28.285 0.985 0.382
#3 28.329 1.029 0.044
#4 28.425 1.125 0.096
#5 28.588 1.288 0.164
#6 28.588 1.288 0.000
#7 28.633 1.333 0.045
#8 28.658 1.359 0.025
#9 28.693 1.393 0.034
#10 28.704 1.404 0.011
#11 28.718 1.418 0.013
#12 28.720 1.421 0.003
#13 28.723 1.423 0.002
#14 28.726 1.426 0.003
#15 28.727 1.427 0.002
#16 28.728 1.428 0.001
#17 28.728 1.428 0.000
#18 28.728 1.428 0.000
#19 28.728 1.428 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.300 28.728 1.428
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.0659 +7.7279 +1.7365 +0.0730 -0.1697 +0.0738 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 97.1 70.2 136.0 FRAC 0.32 0.15 0.02 BFAC 0.00
REFINING SET # 231 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.10 -0.41 0.14 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.947
#1 27.569 0.622 0.622
#2 27.701 0.755 0.132
#3 27.709 0.763 0.008
#4 27.798 0.851 0.089
#5 27.817 0.870 0.019
#6 27.841 0.894 0.024
#7 27.842 0.895 0.001
#8 27.842 0.895 0.000
#9 27.850 0.903 0.008
#10 27.851 0.904 0.000
#11 27.851 0.904 0.000
#12 27.851 0.904 0.000
#13 27.851 0.904 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.947 27.851 0.904
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.0039 +0.0290 -3.0773 +0.0558 +0.0366 -0.0186 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 109.1 138.2 FRAC -0.10 -0.41 0.14 BFAC 0.00
REFINING SET # 232 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.7 61.9 322.9 FRAC 0.70 0.34 0.29 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.512
#1 30.709 3.197 3.197
#2 31.073 3.561 0.365
#3 31.082 3.570 0.009
#4 31.091 3.579 0.009
#5 31.091 3.579 0.000
#6 31.091 3.579 0.000
#7 31.092 3.579 0.000
#8 31.092 3.580 0.000
#9 31.092 3.580 0.000
#10 31.092 3.580 0.000
#11 31.093 3.581 0.001
#12 31.094 3.581 0.001
#13 31.094 3.582 0.000
#14 31.094 3.582 0.000
#15 31.094 3.582 0.000
#16 31.095 3.582 0.000
#17 31.095 3.582 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.512 31.095 3.582
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.1932 +3.3630 -0.2492 -0.0506 +0.0797 -0.0056 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.9 66.8 320.1 FRAC 0.70 0.35 0.30 BFAC 0.00
REFINING SET # 233 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.54 -0.07 -0.06 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.039
#1 29.610 2.571 2.571
#2 30.948 3.909 1.338
#3 33.293 6.255 2.345
#4 34.129 7.090 0.835
#5 34.804 7.765 0.675
#6 35.120 8.081 0.316
#7 35.232 8.193 0.112
#8 35.251 8.213 0.019
#9 35.254 8.215 0.003
#10 35.255 8.216 0.001
#11 35.256 8.217 0.001
#12 35.257 8.218 0.001
#13 35.257 8.218 0.000
#14 35.258 8.219 0.000
#15 35.258 8.219 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.039 35.258 8.219
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +9.2342 +3.2407 +10.8440 -0.2530 -0.1933 +0.6981 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 98.8 109.6 151.8 FRAC -0.55 -0.07 -0.02 BFAC 0.00
REFINING SET # 234 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 107.3 140.7 FRAC -0.19 -0.52 -0.56 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.279
#1 29.780 2.500 2.500
#2 30.048 2.769 0.268
#3 30.072 2.793 0.024
#4 30.083 2.803 0.010
#5 30.097 2.817 0.014
#6 30.106 2.827 0.010
#7 30.118 2.839 0.012
#8 30.124 2.844 0.006
#9 30.126 2.847 0.002
#10 30.132 2.852 0.006
#11 30.133 2.853 0.001
#12 30.138 2.858 0.005
#13 30.140 2.861 0.002
#14 30.140 2.861 0.000
#15 30.141 2.862 0.001
#16 30.142 2.862 0.000
#17 30.142 2.863 0.001
#18 30.143 2.864 0.001
#19 30.143 2.864 0.000
#20 30.144 2.864 0.001
#21 30.144 2.865 0.000
#22 30.144 2.865 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 22 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.279 30.144 2.865
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +2.4155 -0.2996 -4.3575 +0.3241 -0.2017 -0.1658 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.2 111.8 138.7 FRAC -0.18 -0.54 -0.57 BFAC 0.00
REFINING SET # 235 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 327.3 8.7 82.4 FRAC 0.48 0.08 0.03 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.286
#1 28.719 1.433 1.433
#2 29.327 2.041 0.608
#3 29.603 2.317 0.276
#4 30.106 2.820 0.503
#5 30.378 3.092 0.272
#6 31.003 3.717 0.625
#7 31.368 4.081 0.364
#8 31.371 4.085 0.003
#9 31.459 4.173 0.088
#10 31.496 4.210 0.037
#11 31.506 4.220 0.009
#12 31.508 4.222 0.002
#13 31.508 4.222 0.000
#14 31.509 4.222 0.000
#15 31.509 4.222 0.000
#16 31.509 4.222 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 16 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.286 31.509 4.222
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.8897 -4.9948 -7.9184 +0.1575 -0.0242 +0.3689 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 282.9 15.0 123.7 FRAC 0.49 0.08 0.04 BFAC 0.00
REFINING SET # 236 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 115.1 146.5 FRAC -0.48 0.03 -0.04 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.403
#1 28.219 0.815 0.815
#2 28.996 1.593 0.777
#3 29.377 1.973 0.380
#4 30.112 2.708 0.735
#5 30.850 3.447 0.739
#6 30.944 3.541 0.094
#7 30.988 3.585 0.044
#8 31.073 3.670 0.085
#9 31.085 3.682 0.011
#10 31.089 3.686 0.004
#11 31.093 3.690 0.005
#12 31.099 3.696 0.006
#13 31.100 3.697 0.001
#14 31.101 3.697 0.001
#15 31.101 3.697 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 15 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.403 31.101 3.697
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.4727 +7.2739 +3.6149 +0.3123 +0.3914 +0.3128 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 282.9 115.4 156.3 FRAC -0.44 0.06 -0.03 BFAC 0.00
REFINING SET # 237 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 277.6 101.4 149.0 FRAC 0.03 0.07 0.32 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.558
#1 28.258 0.700 0.700
#2 28.481 0.923 0.223
#3 28.611 1.053 0.130
#4 28.620 1.062 0.009
#5 28.630 1.072 0.010
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.558 28.630 1.072
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -2.0439 +4.0412 +0.8873 +0.1292 -0.0292 +0.0865 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 280.4 97.8 148.4 FRAC 0.03 0.06 0.33 BFAC 0.00
REFINING SET # 238 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.15 0.04 -0.35 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.174
#1 27.797 0.623 0.623
#2 28.014 0.839 0.217
#3 28.041 0.867 0.028
#4 28.048 0.874 0.007
#5 28.050 0.875 0.002
#6 28.057 0.883 0.008
#7 28.059 0.884 0.001
#8 28.067 0.892 0.008
#9 28.067 0.893 0.000
#10 28.067 0.893 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.174 28.067 0.893
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.6479 -1.4578 -1.2240 +0.1181 -0.0960 +0.0545 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.4 72.1 314.9 FRAC 0.15 0.04 -0.35 BFAC 0.00
REFINING SET # 239 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.3 75.9 135.7 FRAC 0.41 0.51 0.02 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.361
#1 27.644 0.283 0.283
#2 28.077 0.716 0.433
#3 28.077 0.716 0.000
#4 28.569 1.208 0.492
#5 28.912 1.551 0.343
#6 29.024 1.663 0.111
#7 29.037 1.676 0.014
#8 29.051 1.690 0.014
#9 29.053 1.692 0.002
#10 29.059 1.698 0.006
#11 29.059 1.698 0.000
#12 29.059 1.698 0.000
#13 29.060 1.699 0.001
#14 29.060 1.699 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.361 29.060 1.699
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +4.8267 -0.4223 -5.2403 +0.2229 -0.1474 -0.1634 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.4 82.9 134.2 FRAC 0.41 0.51 0.01 BFAC 0.00
REFINING SET # 240 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 115.1 146.5 FRAC 0.40 0.37 0.13 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.560
#1 28.730 1.170 1.170
#2 28.746 1.186 0.015
#3 29.044 1.484 0.299
#4 29.063 1.503 0.019
#5 29.078 1.518 0.015
#6 29.081 1.521 0.003
#7 29.092 1.532 0.011
#8 29.093 1.533 0.001
#9 29.095 1.535 0.002
#10 29.096 1.535 0.000
#11 29.096 1.535 0.000
#12 29.096 1.535 0.000
#13 29.096 1.535 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.560 29.096 1.535
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.7700 +1.4723 -2.8442 +0.0597 +0.0632 -0.1378 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.4 112.7 141.3 FRAC 0.40 0.37 0.12 BFAC 0.00
REFINING SET # 241 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.12 -0.22 -0.45 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.357 28.337 0.980
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4617 +1.8111 -1.4043 +0.0225 +0.0158 +0.0562 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.1 72.5 315.0 FRAC -0.11 -0.22 -0.44 BFAC 0.00
REFINING SET # 242 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.18 -0.15 -0.30 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.955 27.874 0.919
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.7324 -0.5773 +1.8027 +0.0621 +0.0655 +0.2219 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.7 139.2 FRAC -0.17 -0.14 -0.29 BFAC 0.00
REFINING SET # 243 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 341.4 14.4 78.6 FRAC -0.12 -0.02 -0.43 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.607 28.602 0.995
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.0943 -3.0139 -1.7190 -0.0359 +0.0048 +0.0041 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 328.4 13.0 90.3 FRAC -0.13 -0.02 -0.43 BFAC 0.00
REFINING SET # 244 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.22 0.45 0.45 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.335 30.883 3.548
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1238 +0.3574 +5.6873 +0.3055 +0.1312 -0.1039 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.3 138.6 FRAC 0.24 0.45 0.45 BFAC 0.00
REFINING SET # 245 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.33 -0.04 0.47 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.802 28.015 1.213
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.8049 -2.7866 +0.5417 -0.2447 -0.1634 +0.0782 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 108.9 135.4 FRAC 0.32 -0.05 0.47 BFAC 0.00
REFINING SET # 246 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.7 92.4 145.2 FRAC -0.49 -0.31 -0.00 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.504 29.190 1.686
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.8575 +1.2650 -1.1493 -0.0277 -0.0218 -0.0036 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.7 89.8 141.9 FRAC -0.50 -0.31 -0.00 BFAC 0.00
REFINING SET # 247 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC -0.44 -0.02 0.05 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 27 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.490 30.335 2.845
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.8811 +7.2631 +5.1888 +0.1937 +0.1712 -0.6527 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.9 23.5 132.3 FRAC -0.43 -0.02 0.03 BFAC 0.00
REFINING SET # 248 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC -0.25 0.05 0.43 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.742 27.191 0.449
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5481 +1.1109 -0.7916 +0.0685 -0.0560 -0.0043 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 198.1 171.4 251.5 FRAC -0.24 0.04 0.43 BFAC 0.00
REFINING SET # 249 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.22 0.58 0.18 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.024 28.157 1.132
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4268 -2.3603 -1.6993 +0.1064 +0.0463 +0.1266 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.2 116.0 139.5 FRAC 0.23 0.58 0.18 BFAC 0.00
REFINING SET # 250 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.30 0.07 -0.42 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.137 27.358 0.221
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5249 -1.1076 +0.2803 +0.0517 +0.0758 +0.0097 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 110.7 137.0 FRAC -0.30 0.07 -0.42 BFAC 0.00
REFINING SET # 251 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC -0.43 -0.20 0.40 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.227 28.273 1.046
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.3419 +2.6426 +0.3305 -0.0671 -0.0775 +0.0335 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.6 71.4 319.7 FRAC -0.43 -0.20 0.41 BFAC 0.00
REFINING SET # 252 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 69.4 316.4 FRAC 0.18 0.52 0.56 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.162 30.954 3.792
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.3743 +3.8081 +2.4414 -0.1238 +0.1125 +0.2233 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.5 65.9 324.0 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 253 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.57 0.51 0.12 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.931 27.569 0.637
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.8561 -0.1715 -1.1250 +0.0736 +0.0253 -0.0101 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.1 72.1 315.3 FRAC 0.58 0.51 0.12 BFAC 0.00
REFINING SET # 254 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC -0.12 -0.16 0.23 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 28 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.242 29.561 2.320
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.3135 +0.3331 +5.5481 +0.1149 -0.0009 -0.1623 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.5 138.6 FRAC -0.11 -0.16 0.23 BFAC 0.00
REFINING SET # 255 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC -0.19 0.37 -0.09 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.569 28.150 0.581
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3968 +2.2673 -0.8255 +0.0401 +0.0445 +0.0283 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.0 32.4 138.3 FRAC -0.19 0.37 -0.09 BFAC 0.00
REFINING SET # 256 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.7 14.8 102.0 FRAC -0.11 0.00 -0.43 BFAC 0.00
Performing Minimization...
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.001 28.444 1.443
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.2631 +1.8518 -0.9663 +0.0246 +0.0099 -0.0056 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 333.2 12.2 84.9 FRAC -0.11 0.00 -0.43 BFAC 0.00
REFINING SET # 241 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC -0.12 -0.22 -0.45 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.357
#1 28.120 0.763 0.763
#2 28.312 0.955 0.192
#3 28.317 0.961 0.006
#4 28.331 0.974 0.013
#5 28.335 0.978 0.004
#6 28.336 0.980 0.002
#7 28.337 0.980 0.000
#8 28.337 0.980 0.000
#9 28.337 0.980 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.357 28.337 0.980
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4617 +1.8111 -1.4043 +0.0225 +0.0158 +0.0562 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.1 72.5 315.0 FRAC -0.11 -0.22 -0.44 BFAC 0.00
REFINING SET # 242 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.18 -0.15 -0.30 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.955
#1 27.536 0.581 0.581
#2 27.683 0.728 0.147
#3 27.853 0.898 0.170
#4 27.868 0.913 0.015
#5 27.872 0.917 0.004
#6 27.872 0.917 0.000
#7 27.873 0.918 0.001
#8 27.874 0.919 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 8 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.955 27.874 0.919
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.7324 -0.5773 +1.8027 +0.0621 +0.0655 +0.2219 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.7 139.2 FRAC -0.17 -0.14 -0.29 BFAC 0.00
REFINING SET # 243 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 341.4 14.4 78.6 FRAC -0.12 -0.02 -0.43 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.607
#1 28.373 0.766 0.766
#2 28.526 0.919 0.153
#3 28.564 0.956 0.037
#4 28.584 0.977 0.021
#5 28.591 0.984 0.006
#6 28.593 0.985 0.002
#7 28.596 0.989 0.003
#8 28.599 0.992 0.003
#9 28.599 0.992 0.000
#10 28.601 0.993 0.002
#11 28.601 0.994 0.000
#12 28.601 0.994 0.000
#13 28.601 0.994 0.000
#14 28.601 0.994 0.000
#15 28.602 0.994 0.000
#16 28.602 0.995 0.000
#17 28.602 0.995 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 17 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.607 28.602 0.995
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.0943 -3.0139 -1.7190 -0.0359 +0.0048 +0.0041 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 328.4 13.0 90.3 FRAC -0.13 -0.02 -0.43 BFAC 0.00
REFINING SET # 244 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC 0.22 0.45 0.45 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.335
#1 28.770 1.434 1.434
#2 29.949 2.614 1.180
#3 30.502 3.167 0.552
#4 30.628 3.293 0.126
#5 30.677 3.342 0.049
#6 30.713 3.378 0.036
#7 30.805 3.470 0.092
#8 30.805 3.470 0.000
#9 30.827 3.492 0.022
#10 30.837 3.502 0.010
#11 30.860 3.525 0.023
#12 30.861 3.526 0.001
#13 30.871 3.535 0.010
#14 30.874 3.538 0.003
#15 30.878 3.543 0.004
#16 30.880 3.545 0.002
#17 30.882 3.547 0.002
#18 30.883 3.548 0.001
#19 30.883 3.548 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 19 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.335 30.883 3.548
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.1238 +0.3574 +5.6873 +0.3055 +0.1312 -0.1039 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.3 138.6 FRAC 0.24 0.45 0.45 BFAC 0.00
REFINING SET # 245 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC 0.33 -0.04 0.47 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.802
#1 27.382 0.579 0.579
#2 27.783 0.981 0.401
#3 27.933 1.131 0.150
#4 27.946 1.144 0.013
#5 27.956 1.154 0.010
#6 27.956 1.154 0.000
#7 27.973 1.171 0.017
#8 27.976 1.174 0.003
#9 27.993 1.190 0.017
#10 28.000 1.198 0.007
#11 28.013 1.211 0.013
#12 28.015 1.213 0.002
#13 28.015 1.213 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.802 28.015 1.213
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -1.8049 -2.7866 +0.5417 -0.2447 -0.1634 +0.0782 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 88.6 108.9 135.4 FRAC 0.32 -0.05 0.47 BFAC 0.00
REFINING SET # 246 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.7 92.4 145.2 FRAC -0.49 -0.31 -0.00 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.504
#1 29.024 1.521 1.521
#2 29.161 1.657 0.136
#3 29.180 1.677 0.020
#4 29.183 1.680 0.003
#5 29.186 1.682 0.002
#6 29.186 1.682 0.000
#7 29.188 1.684 0.002
#8 29.189 1.685 0.001
#9 29.189 1.686 0.001
#10 29.190 1.686 0.000
#11 29.190 1.686 0.000
#12 29.190 1.686 0.000
#13 29.190 1.686 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 13 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.504 29.190 1.686
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -3.8575 +1.2650 -1.1493 -0.0277 -0.0218 -0.0036 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.7 89.8 141.9 FRAC -0.50 -0.31 -0.00 BFAC 0.00
REFINING SET # 247 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC -0.44 -0.02 0.05 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.490
#1 28.361 0.872 0.872
#2 28.880 1.390 0.519
#3 29.011 1.521 0.131
#4 29.121 1.631 0.110
#5 29.140 1.650 0.019
#6 29.144 1.654 0.004
#7 29.147 1.657 0.003
#8 29.151 1.661 0.004
#9 29.151 1.661 0.000
#10 29.235 1.745 0.084
#11 29.235 1.745 0.000
#12 29.243 1.753 0.008
#13 29.406 1.916 0.163
#14 29.522 2.033 0.116
#15 29.694 2.204 0.172
#16 29.754 2.264 0.060
#17 29.905 2.415 0.151
#18 30.093 2.603 0.188
#19 30.255 2.765 0.162
#20 30.282 2.793 0.027
#21 30.317 2.827 0.034
#22 30.322 2.833 0.006
#23 30.327 2.837 0.005
#24 30.329 2.840 0.002
#25 30.334 2.844 0.004
#26 30.335 2.845 0.001
#27 30.335 2.845 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 27 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.490 30.335 2.845
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.8811 +7.2631 +5.1888 +0.1937 +0.1712 -0.6527 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 94.9 23.5 132.3 FRAC -0.43 -0.02 0.03 BFAC 0.00
REFINING SET # 248 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 202.1 172.1 256.5 FRAC -0.25 0.05 0.43 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.742
#1 27.053 0.311 0.311
#2 27.143 0.401 0.091
#3 27.160 0.418 0.016
#4 27.187 0.445 0.027
#5 27.189 0.447 0.002
#6 27.191 0.449 0.002
#7 27.191 0.449 0.000
#8 27.191 0.449 0.000
#9 27.191 0.449 0.000
#10 27.191 0.449 0.000
#11 27.191 0.449 0.000
#12 27.191 0.449 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 12 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.742 27.191 0.449
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -0.5481 +1.1109 -0.7916 +0.0685 -0.0560 -0.0043 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 198.1 171.4 251.5 FRAC -0.24 0.04 0.43 BFAC 0.00
REFINING SET # 249 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 272.3 113.4 140.5 FRAC 0.22 0.58 0.18 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.024
#1 27.728 0.703 0.703
#2 27.944 0.920 0.216
#3 28.013 0.988 0.068
#4 28.107 1.082 0.094
#5 28.157 1.132 0.050
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.024 28.157 1.132
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.4268 -2.3603 -1.6993 +0.1064 +0.0463 +0.1266 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 270.2 116.0 139.5 FRAC 0.23 0.58 0.18 BFAC 0.00
REFINING SET # 250 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 91.9 110.2 136.6 FRAC -0.30 0.07 -0.42 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.137
#1 27.330 0.192 0.192
#2 27.343 0.205 0.013
#3 27.348 0.211 0.005
#4 27.357 0.220 0.010
#5 27.358 0.221 0.001
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 5 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.137 27.358 0.221
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.5249 -1.1076 +0.2803 +0.0517 +0.0758 +0.0097 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 90.9 110.7 137.0 FRAC -0.30 0.07 -0.42 BFAC 0.00
REFINING SET # 251 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 89.0 67.2 321.7 FRAC -0.43 -0.20 0.40 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.227
#1 28.191 0.963 0.963
#2 28.242 1.015 0.052
#3 28.256 1.029 0.014
#4 28.261 1.033 0.005
#5 28.266 1.039 0.005
#6 28.266 1.039 0.000
#7 28.267 1.039 0.001
#8 28.269 1.042 0.003
#9 28.271 1.044 0.002
#10 28.272 1.044 0.000
#11 28.273 1.045 0.001
#12 28.273 1.046 0.000
#13 28.273 1.046 0.000
#14 28.273 1.046 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 14 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.227 28.273 1.046
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -4.3419 +2.6426 +0.3305 -0.0671 -0.0775 +0.0335 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.6 71.4 319.7 FRAC -0.43 -0.20 0.41 BFAC 0.00
REFINING SET # 252 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 93.9 69.4 316.4 FRAC 0.18 0.52 0.56 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.162
#1 29.907 2.745 2.745
#2 30.594 3.432 0.687
#3 30.876 3.714 0.282
#4 30.927 3.765 0.051
#5 30.947 3.785 0.020
#6 30.952 3.790 0.005
#7 30.953 3.791 0.001
#8 30.954 3.792 0.001
#9 30.954 3.792 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 9 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.162 30.954 3.792
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +7.3743 +3.8081 +2.4414 -0.1238 +0.1125 +0.2233 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.5 65.9 324.0 FRAC 0.19 0.53 0.56 BFAC 0.00
REFINING SET # 253 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.2 74.3 315.1 FRAC 0.57 0.51 0.12 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 26.931
#1 27.484 0.553 0.553
#2 27.560 0.629 0.076
#3 27.561 0.630 0.001
#4 27.564 0.633 0.003
#5 27.565 0.634 0.000
#6 27.567 0.636 0.002
#7 27.567 0.636 0.001
#8 27.568 0.637 0.001
#9 27.569 0.637 0.000
#10 27.569 0.637 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
26.931 27.569 0.637
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +1.8561 -0.1715 -1.1250 +0.0736 +0.0253 -0.0101 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 274.1 72.1 315.3 FRAC 0.58 0.51 0.12 BFAC 0.00
REFINING SET # 254 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 273.0 114.5 130.3 FRAC -0.12 -0.16 0.23 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.242
#1 28.491 1.249 1.249
#2 28.755 1.513 0.264
#3 28.940 1.698 0.185
#4 29.092 1.851 0.153
#5 29.233 1.991 0.140
#6 29.235 1.994 0.003
#7 29.313 2.072 0.078
#8 29.521 2.279 0.207
#9 29.521 2.279 0.000
#10 29.530 2.288 0.009
#11 29.540 2.298 0.010
#12 29.549 2.308 0.009
#13 29.555 2.313 0.005
#14 29.559 2.317 0.004
#15 29.560 2.318 0.001
#16 29.560 2.318 0.000
#17 29.560 2.319 0.001
#18 29.560 2.319 0.000
#19 29.560 2.319 0.000
#20 29.561 2.319 0.000
#21 29.561 2.319 0.000
#22 29.561 2.319 0.000
#23 29.561 2.319 0.000
#24 29.561 2.319 0.000
#25 29.561 2.319 0.000
#26 29.561 2.319 0.000
#27 29.561 2.320 0.000
#28 29.561 2.320 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 28 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.242 29.561 2.320
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +5.3135 +0.3331 +5.5481 +0.1149 -0.0009 -0.1623 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 275.2 115.5 138.6 FRAC -0.11 -0.16 0.23 BFAC 0.00
REFINING SET # 255 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 82.8 32.2 142.7 FRAC -0.19 0.37 -0.09 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.569
#1 28.033 0.464 0.464
#2 28.083 0.514 0.050
#3 28.116 0.547 0.033
#4 28.138 0.568 0.021
#5 28.143 0.573 0.005
#6 28.148 0.579 0.006
#7 28.149 0.579 0.000
#8 28.150 0.581 0.001
#9 28.150 0.581 0.000
#10 28.150 0.581 0.000
#11 28.150 0.581 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 11 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.569 28.150 0.581
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR +0.3968 +2.2673 -0.8255 +0.0401 +0.0445 +0.0283 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 87.0 32.4 138.3 FRAC -0.19 0.37 -0.09 BFAC 0.00
REFINING SET # 256 OF 256
-------------------------
Initial Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 319.7 14.8 102.0 FRAC -0.11 0.00 -0.43 BFAC 0.00
Performing Minimization...
Optimization statistics macrocycle #1
Cycle end-this-cycle change-from-start change-from-last
start 27.001
#1 27.845 0.844 0.844
#2 28.265 1.264 0.420
#3 28.422 1.421 0.157
#4 28.433 1.432 0.011
#5 28.441 1.439 0.008
#6 28.442 1.440 0.001
#7 28.442 1.441 0.000
#8 28.443 1.442 0.002
#9 28.444 1.443 0.001
#10 28.444 1.443 0.000
---CONVERGENCE OF MACROCYCLE---
Done
---Convergence before iteration limit (50) at cycle 10 ---
Start-this-macrocycle End-this-macrocycle Change-this-macrocycle
27.001 28.444 1.443
Perturbation of MR solutions (Degrees and Angstroms) and B-factor shift
#1 autoMR +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.0000 +0.00
#2 autoMR -5.2631 +1.8518 -0.9663 +0.0246 +0.0099 -0.0056 +0.00
Reset rotation and translation perturbations to zero, update solutions
Final Parameters:
SOLU SET
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 333.2 12.2 84.9 FRAC -0.11 0.00 -0.43 BFAC 0.00
Calculation of TFZ Equivalents
------------------------------
Refined TFZ equivalents calculated
1 top TFZ equivalents calculated
TFZ equivalent calculation for top solution #1 of 1
Spreading calculation onto 16 threads.
Generating Statistics
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.45564 (7.0566)
Refined TFZ equivalent = 5.1
$TABLE : Refinement After Placing Component #2 (autoMR 0.90A) :
$GRAPHS
:Solution Number vs LL-gain:AUTO:1,2,3: :Solution Number vs R-value:AUTO:1,4,5:
$$
Number final-LLG initial-LLG final-R initial-R
$$ loggraph $$
1 38.41 29.43 57.66 58.01
2 38.41 32.96 57.66 58.37
3 38.41 28.78 57.67 57.69
4 35.26 27.42 58.26 58.00
5 35.26 29.33 58.29 57.64
6 35.25 29.98 58.19 58.38
7 35.16 32.38 57.88 58.00
8 35.16 34.13 57.89 58.25
9 35.16 33.98 57.90 58.02
10 34.63 33.04 58.37 58.49
11 34.63 32.67 58.37 58.59
12 34.63 29.97 58.37 58.34
13 34.63 28.23 58.37 58.69
14 34.62 32.50 58.37 58.33
15 34.62 27.92 58.37 58.64
16 34.62 31.84 58.37 58.29
17 34.62 28.07 59.45 58.97
18 34.62 33.79 59.45 59.66
19 34.62 29.05 59.46 59.03
20 34.54 32.16 59.48 59.27
21 33.33 27.62 58.53 58.85
22 33.33 33.07 58.53 58.50
23 33.33 28.64 58.54 58.93
24 33.31 32.17 58.52 58.71
25 32.65 31.64 58.73 58.83
26 32.65 28.71 58.73 58.33
27 32.65 27.88 58.73 58.81
28 32.38 28.96 57.57 57.45
29 32.38 28.57 57.57 57.48
30 32.38 29.49 57.57 57.28
31 32.38 28.94 57.57 58.04
32 32.38 30.04 57.57 57.77
33 32.36 27.68 58.29 57.52
34 32.36 30.31 58.28 57.63
35 32.34 30.17 59.73 59.74
36 32.34 31.84 59.70 59.74
37 32.34 29.36 59.70 59.86
38 32.33 29.95 57.88 57.89
39 32.26 30.81 57.72 57.44
40 32.26 31.92 57.73 57.80
41 32.21 31.32 58.04 58.18
42 32.20 30.68 58.50 58.50
43 32.20 29.14 58.50 58.32
44 32.20 30.17 58.48 59.11
45 32.20 27.69 58.45 58.51
46 32.19 32.06 58.47 58.47
47 32.13 31.33 58.12 58.58
48 32.13 31.05 58.12 58.24
49 32.05 27.89 57.56 58.09
50 32.05 31.36 57.59 57.90
51 31.91 28.79 57.50 57.52
52 31.85 31.36 58.59 58.61
53 31.58 27.69 58.76 58.55
54 31.58 30.31 58.76 58.48
55 31.56 31.33 58.08 58.11
56 31.51 28.87 58.36 58.47
57 31.51 27.40 58.36 58.34
58 31.50 29.64 58.05 58.17
59 31.46 29.62 58.04 57.24
60 31.35 31.04 58.74 58.75
61 31.32 29.95 57.89 57.88
62 31.31 29.23 57.90 57.72
63 31.29 29.75 58.71 58.67
64 31.24 28.55 58.36 58.92
65 31.24 30.02 58.36 57.98
66 31.24 30.87 58.36 58.54
67 31.10 27.40 58.19 58.46
68 31.09 27.42 58.16 58.34
69 31.09 27.56 58.17 58.02
70 31.09 30.62 58.17 58.13
71 31.05 27.74 57.90 57.83
72 31.05 29.82 57.89 57.73
73 31.05 28.45 57.88 57.84
74 30.96 30.51 58.46 58.38
75 30.96 29.05 58.47 58.51
76 30.96 27.71 58.45 58.72
77 30.96 28.02 58.71 58.63
78 30.96 28.94 58.71 58.93
79 30.96 29.68 58.74 59.38
80 30.95 27.29 58.47 58.31
81 30.88 27.56 57.70 58.50
82 30.88 27.35 58.93 59.07
83 30.88 30.82 59.03 59.16
84 30.85 28.50 58.48 58.62
85 30.85 28.68 58.48 58.20
86 30.76 29.45 58.90 58.75
87 30.61 28.49 58.08 58.37
88 30.61 27.63 58.09 58.57
89 30.61 29.47 58.08 57.67
90 30.49 30.27 59.16 59.16
91 30.43 29.74 57.99 57.70
92 30.41 29.02 57.85 57.48
93 30.41 27.57 58.14 57.84
94 30.40 30.26 58.15 57.59
95 30.39 28.88 57.82 57.82
96 30.39 28.41 59.03 58.59
97 30.38 29.79 58.36 58.21
98 30.38 27.57 58.37 58.26
99 30.33 27.33 58.59 58.77
100 30.33 29.13 58.65 58.99
101 30.31 28.75 58.71 59.05
102 30.31 29.74 58.73 59.12
103 30.30 28.97 57.56 57.17
104 30.30 27.84 58.51 58.30
105 30.23 27.91 58.88 58.62
106 30.23 28.57 58.87 58.88
107 30.22 28.44 57.39 57.61
108 30.20 29.14 57.34 57.27
109 30.17 29.37 58.46 58.73
110 30.14 27.41 58.60 58.46
111 30.14 29.32 58.59 58.46
112 30.10 28.35 58.13 58.59
113 30.06 28.08 58.13 58.18
114 30.03 28.56 57.35 57.36
115 30.02 30.16 57.38 57.27
116 30.01 28.89 57.83 57.73
117 29.99 28.66 57.54 57.96
118 29.96 28.22 58.80 59.00
119 29.96 29.07 58.69 58.57
120 29.96 29.53 58.71 58.69
121 29.87 27.96 57.75 58.03
122 29.86 27.53 57.74 58.28
123 29.85 29.02 59.26 59.31
124 29.82 28.25 58.34 58.89
125 29.81 29.37 59.00 59.28
126 29.80 29.15 58.33 58.12
127 29.80 29.51 59.16 59.36
128 29.78 28.57 58.62 58.47
129 29.77 27.98 58.01 58.43
130 29.77 28.98 58.02 58.27
131 29.75 28.84 58.11 58.08
132 29.74 29.28 58.55 58.23
133 29.72 29.53 58.52 58.47
134 29.69 27.96 57.32 57.68
135 29.68 28.42 58.99 58.97
136 29.68 28.56 58.99 58.60
137 29.68 28.85 59.07 59.66
138 29.66 28.21 58.33 58.70
139 29.66 28.99 57.51 57.15
140 29.64 28.97 57.86 57.79
141 29.60 28.40 57.99 58.16
142 29.59 29.14 59.14 59.27
143 29.56 27.27 58.97 58.81
144 29.56 29.30 58.97 58.95
145 29.52 28.95 58.56 58.55
146 29.48 28.60 58.47 58.74
147 29.47 28.91 58.45 58.64
148 29.47 29.48 57.43 57.57
149 29.47 28.62 57.42 57.52
150 29.47 28.62 58.84 58.73
151 29.47 28.34 58.86 58.83
152 29.46 28.20 57.73 57.42
153 29.45 28.10 58.94 58.81
154 29.45 29.23 57.16 57.01
155 29.37 27.76 59.35 59.02
156 29.36 28.64 59.17 59.04
157 29.36 27.58 59.25 59.01
158 29.36 27.81 59.25 59.44
159 29.36 27.71 58.61 58.62
160 29.33 28.72 58.40 58.64
161 29.29 28.49 57.40 57.39
162 29.29 28.62 57.55 57.46
163 29.29 27.81 57.55 57.47
164 29.24 27.51 57.66 57.76
165 29.24 27.94 57.34 57.62
166 29.23 28.97 57.47 57.55
167 29.23 27.70 57.47 57.82
168 29.23 28.01 57.34 57.56
169 29.23 28.01 57.68 57.77
170 29.20 28.48 57.37 57.42
171 29.19 28.63 58.71 58.94
172 29.19 27.34 57.76 57.92
173 29.19 28.33 57.70 57.84
174 29.19 27.82 57.71 57.91
175 29.17 29.18 58.06 57.87
176 29.15 27.51 57.17 57.13
177 29.14 27.54 58.84 58.99
178 29.11 28.64 57.98 58.61
179 29.10 27.36 57.76 58.33
180 29.09 28.93 57.76 57.72
181 29.09 29.00 57.59 57.58
182 29.06 27.37 58.87 58.70
183 29.06 27.49 58.97 58.67
184 29.04 28.07 59.42 59.15
185 29.03 28.57 58.68 58.61
186 29.03 27.56 58.68 58.94
187 29.01 27.60 58.63 58.76
188 29.00 27.83 58.64 58.66
189 29.00 28.46 58.83 59.10
190 28.99 27.79 58.83 58.73
191 28.99 28.45 58.62 58.97
192 28.98 28.76 57.37 57.24
193 28.98 27.49 59.38 59.74
194 28.94 27.53 58.62 59.24
195 28.89 28.46 58.90 59.06
196 28.88 28.44 57.59 57.59
197 28.88 27.50 59.22 59.42
198 28.85 28.02 58.54 58.99
199 28.77 28.06 58.35 58.41
200 28.73 28.15 57.88 58.16
201 28.73 27.44 57.60 58.22
202 28.69 27.65 57.45 57.47
203 28.66 27.86 58.21 57.09
204 28.65 28.02 57.30 57.43
205 28.65 27.91 57.51 57.49
206 28.65 27.49 57.75 57.56
207 28.64 27.51 58.61 58.68
208 28.63 27.39 58.33 58.91
209 28.61 28.68 57.79 57.74
210 28.60 27.35 58.07 57.96
211 28.60 27.58 58.07 57.95
212 28.59 27.54 57.80 57.81
213 28.58 27.65 58.80 59.01
214 28.56 28.15 57.59 57.64
215 28.56 27.93 58.34 58.29
216 28.55 27.74 58.63 58.71
217 28.54 28.50 57.94 57.98
218 28.52 27.56 57.36 57.67
219 28.51 27.87 57.30 57.50
220 28.49 27.92 59.02 59.22
221 28.47 28.20 58.08 57.94
222 28.46 28.52 57.40 57.46
223 28.45 27.67 57.52 57.54
224 28.44 27.25 58.16 58.34
225 28.43 28.43 57.33 57.48
226 28.43 27.52 58.20 58.18
227 28.40 27.78 57.25 57.15
228 28.38 27.47 59.20 59.14
229 28.37 27.92 57.75 57.73
230 28.37 27.90 57.76 57.74
231 28.34 28.08 59.06 59.04
232 28.34 27.36 59.02 58.83
233 28.28 28.01 58.59 58.35
234 28.28 28.02 57.68 57.53
235 28.27 27.29 58.24 58.07
236 28.23 27.78 57.36 57.18
237 28.16 27.30 58.13 57.83
238 28.15 27.26 58.40 58.39
239 28.15 27.79 57.76 57.90
240 28.09 28.29 58.22 58.28
241 28.07 27.37 58.75 58.63
242 28.06 27.90 58.80 58.95
243 28.02 27.34 57.33 57.63
244 27.99 27.45 59.03 58.85
245 27.97 27.87 57.93 58.13
246 27.96 27.50 58.78 58.77
247 27.94 27.68 58.47 58.43
248 27.87 27.36 59.08 58.64
249 27.87 27.51 58.96 58.99
250 27.85 27.43 57.47 57.71
251 27.76 27.49 57.53 57.28
252 27.72 27.57 58.36 57.97
253 27.57 27.27 57.34 57.32
254 27.36 27.30 58.09 58.31
255 27.28 27.62 58.69 58.72
256 27.19 27.30 58.64 58.53
$$
---------------
FIND DUPLICATES
---------------
Check for nearly equivalent solutions
Spreading calculation onto 16 threads.
Calculating Duplicates for 256 solutions
0% 100%
|=================| DONE
No Template Solution for comparison
126 duplicate solutions pruned
Refinement Table (Unsorted)
---------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
1 --- 34.1 58.3 5.8 35.2 57.9 NO 7 P 1
2 --- 34.0 58.0 5.7 35.2 57.9 NO 7 P 1
3 --- 33.8 59.7 5.6 34.6 59.5 NO 17 P 1
4 --- 33.1 58.5 5.1 33.3 58.5 NO 21 P 1
5 4 33.0 58.5 5.1 34.6 58.4 YES P 1
6 --- 33.0 58.4 5.7 38.4 57.7 NO 1 P 1
7 --- 32.7 58.6 5.2 34.6 58.4 NO 10 P 1
8 --- 32.5 58.3 5.4 34.6 58.4 NO 10 P 1
9 3 32.4 58.0 5.2 35.2 57.9 YES P 1
10 --- 32.2 58.7 5.4 33.3 58.5 NO 21 P 1
11 --- 32.2 59.3 5.2 34.5 59.5 NO 17 P 1
12 --- 32.1 58.5 5.3 32.2 58.5 NO 25 P 1
13 --- 31.9 57.8 5.0 32.3 57.7 NO 39 P 1
14 --- 31.8 58.3 5.0 34.6 58.4 NO 10 P 1
15 --- 31.8 59.7 5.3 32.3 59.7 NO 35 P 1
16 7 31.6 58.8 5.3 32.7 58.7 YES P 1
17 --- 31.4 57.9 4.8 32.1 57.6 NO 49 P 1
18 15 31.4 58.6 5.5 31.9 58.6 YES P 1
19 13 31.3 58.6 4.9 32.1 58.1 YES P 1
20 17 31.3 58.1 5.5 31.6 58.1 YES P 1
21 12 31.3 58.2 5.5 32.2 58.0 YES P 1
22 --- 31.1 58.2 4.8 32.1 58.1 NO 47 P 1
23 19 31.0 58.8 4.3 31.4 58.7 YES P 1
24 --- 30.9 58.5 4.8 31.2 58.4 NO 65 P 1
25 --- 30.8 59.2 4.2 30.9 59.0 NO 82 P 1
26 --- 30.8 57.4 4.6 32.3 57.7 NO 28 P 1
27 --- 30.7 58.5 5.2 32.2 58.5 NO 25 P 1
28 --- 30.6 58.1 4.4 31.1 58.2 NO 68 P 1
29 23 30.5 58.4 4.6 31.0 58.5 YES P 1
30 --- 30.3 58.5 5.4 31.6 58.8 NO 53 P 1
31 --- 30.3 57.6 4.3 32.4 58.3 NO 33 P 1
32 27 30.3 59.2 4.1 30.5 59.2 YES P 1
33 --- 30.3 57.6 4.3 30.4 58.1 NO 61 P 1
34 10 30.2 59.7 5.0 32.3 59.7 YES P 1
35 --- 30.2 59.1 5.0 32.2 58.5 NO 25 P 1
36 --- 30.2 57.3 4.4 30.0 57.4 NO 114 P 1
37 --- 30.0 57.8 4.8 32.4 57.6 NO 28 P 1
38 --- 30.0 58.0 4.7 31.2 58.4 NO 47 P 1
39 --- 30.0 58.4 4.9 35.2 58.2 NO 4 P 1
40 --- 30.0 58.3 4.8 34.6 58.4 NO 10 P 1
41 20 30.0 57.9 4.3 31.3 57.9 YES P 1
42 11 29.9 57.9 4.2 32.3 57.9 YES P 1
43 --- 29.8 57.7 4.1 31.1 57.9 NO 38 P 1
44 29 29.8 58.2 4.6 30.4 58.4 YES P 1
45 --- 29.7 58.7 4.2 31.3 58.7 NO 60 P 1
46 28 29.7 57.7 4.5 30.4 58.0 YES P 1
47 --- 29.7 59.1 5.2 30.3 58.7 NO 99 P 1
48 --- 29.7 59.4 4.7 31.0 58.7 NO 74 P 1
49 --- 29.6 58.2 4.5 31.5 58.1 NO 49 P 1
50 --- 29.6 57.2 4.2 31.5 58.0 NO 33 P 1
51 47 29.5 58.5 4.7 29.7 58.5 YES P 1
52 --- 29.5 58.7 4.6 30.0 58.7 NO 119 P 1
53 43 29.5 59.4 3.8 29.8 59.2 YES P 1
54 --- 29.5 57.3 4.6 32.4 57.6 NO 28 P 1
55 58 29.5 57.6 3.9 29.5 57.4 YES P 1
56 --- 29.5 57.7 4.2 30.6 58.1 NO 68 P 1
57 --- 29.4 58.8 4.7 30.8 58.9 NO 74 P 1
58 1 29.4 58.0 4.7 38.4 57.7 YES P 1
59 --- 29.4 59.3 5.3 29.8 59.0 NO 99 P 1
60 33 29.4 58.7 5.3 30.2 58.5 YES P 1
61 --- 29.4 59.9 4.8 32.3 59.7 NO 35 P 1
62 --- 29.3 57.6 5.0 35.3 58.3 NO 4 P 1
63 --- 29.3 58.5 4.4 30.1 58.6 NO 110 P 1
64 --- 29.3 58.9 3.9 29.6 59.0 NO 143 P 1
65 46 29.3 58.2 4.8 29.7 58.6 YES P 1
66 --- 29.2 57.7 4.6 31.3 57.9 NO 61 P 1
67 --- 29.2 57.0 4.2 29.4 57.2 NO 139 P 1
68 --- 29.2 57.9 4.5 29.2 58.1 NO 128 P 1
69 --- 29.2 58.1 4.6 29.8 58.3 NO 124 P 1
70 --- 29.1 57.3 4.0 30.2 57.3 NO 103 P 1
71 --- 29.1 58.3 5.0 32.2 58.5 NO 25 P 1
72 --- 29.1 59.3 4.3 29.6 59.1 NO 137 P 1
73 --- 29.1 59.0 5.0 30.3 58.6 NO 99 P 1
74 39 29.1 58.6 4.4 30.0 58.7 YES P 1
75 --- 29.1 59.0 5.1 34.6 59.5 NO 17 P 1
76 --- 29.0 58.5 4.5 31.0 58.5 NO 74 P 1
77 41 29.0 59.3 4.0 29.9 59.3 YES P 1
78 --- 29.0 57.5 4.4 30.4 57.8 NO 91 P 1
79 73 29.0 57.6 4.0 29.1 57.6 YES P 1
80 51 29.0 57.1 4.1 29.7 57.5 YES P 1
81 --- 29.0 58.3 4.8 29.8 58.0 NO 129 P 1
82 66 29.0 57.6 4.1 29.2 57.5 YES P 1
83 31 29.0 57.2 4.0 30.3 57.6 YES P 1
84 52 29.0 57.8 3.9 29.6 57.9 YES P 1
85 8 29.0 57.5 4.5 32.4 57.6 YES P 1
86 55 28.9 58.6 5.3 29.5 58.6 YES P 1
87 --- 28.9 58.0 4.9 32.4 57.6 NO 28 P 1
88 --- 28.9 58.9 4.4 31.0 58.7 NO 74 P 1
89 --- 28.9 57.7 4.8 29.1 57.8 NO 179 P 1
90 57 28.9 58.6 4.8 29.5 58.5 YES P 1
91 38 28.9 57.7 4.2 30.0 57.8 YES P 1
92 --- 28.9 57.8 4.5 30.4 57.8 NO 91 P 1
93 18 28.9 58.5 4.8 31.5 58.4 YES P 1
94 50 28.9 59.7 4.4 29.7 59.1 YES P 1
95 --- 28.8 58.1 5.3 29.7 58.1 NO 113 P 1
96 --- 28.8 57.5 4.4 31.9 57.5 NO 39 P 1
97 --- 28.8 57.7 4.4 38.4 57.7 NO 1 P 1
98 --- 28.8 57.2 3.9 29.0 57.4 NO 161 P 1
99 --- 28.8 59.0 5.2 30.3 58.7 NO 99 P 1
100 --- 28.7 58.6 5.4 29.3 58.4 NO 131 P 1
101 --- 28.7 58.3 4.7 32.7 58.7 NO 25 P 1
102 89 28.7 57.7 4.7 28.6 57.8 YES P 1
103 --- 28.7 58.2 4.1 30.8 58.5 NO 84 P 1
104 --- 28.7 58.0 4.2 30.0 57.5 NO 92 P 1
105 --- 28.6 59.0 3.6 29.4 59.2 NO 135 P 1
106 --- 28.6 58.9 4.3 33.3 58.5 NO 21 P 1
107 --- 28.6 58.6 4.4 29.1 58.0 NO 175 P 1
108 68 28.6 58.9 3.7 29.2 58.7 YES P 1
109 --- 28.6 57.5 3.8 29.5 57.4 NO 148 P 1
110 63 28.6 57.5 4.2 29.3 57.6 YES P 1
111 59 28.6 58.7 4.4 29.5 58.8 YES P 1
112 56 28.6 58.7 4.2 29.5 58.5 YES P 1
113 --- 28.6 58.9 4.0 30.2 58.9 NO 105 P 1
114 44 28.6 58.5 4.4 29.8 58.6 YES P 1
115 77 28.6 58.6 4.5 29.0 58.7 YES P 1
116 --- 28.6 57.5 4.4 32.4 57.6 NO 28 P 1
117 --- 28.6 58.6 3.8 29.7 59.0 NO 135 P 1
118 37 28.6 57.4 4.1 30.0 57.3 YES P 1
119 --- 28.5 58.9 4.3 31.2 58.4 NO 47 P 1
120 101 28.5 57.5 4.2 28.5 57.4 YES P 1
121 26 28.5 58.6 4.3 30.8 58.5 YES P 1
122 96 28.5 58.0 3.9 28.5 57.9 YES P 1
123 62 28.5 57.4 3.8 29.3 57.4 YES P 1
124 --- 28.5 58.4 4.2 30.6 58.1 NO 68 P 1
125 67 28.5 57.4 4.3 29.2 57.4 YES P 1
126 80 28.5 59.1 4.7 28.9 58.9 YES P 1
127 78 28.5 59.1 3.4 29.0 58.8 YES P 1
128 --- 28.5 59.0 4.3 29.0 58.6 NO 185 P 1
129 --- 28.5 57.8 4.0 31.1 57.9 NO 38 P 1
130 --- 28.4 57.6 3.9 30.2 57.4 NO 103 P 1
131 --- 28.4 57.6 4.3 28.9 57.6 NO 170 P 1
132 104 28.4 57.5 4.0 28.4 57.3 YES P 1
133 49 28.4 59.0 4.2 29.7 59.0 YES P 1
134 --- 28.4 58.6 3.9 30.4 59.0 NO 90 P 1
135 53 28.4 58.2 4.7 29.6 58.0 YES P 1
136 35 28.4 58.6 4.8 30.1 58.1 YES P 1
137 --- 28.3 58.8 4.0 29.5 58.9 NO 150 P 1
138 --- 28.3 57.8 4.3 29.2 57.7 NO 172 P 1
139 115 28.3 58.3 4.1 28.1 58.2 YES P 1
140 42 28.2 58.9 3.9 29.8 58.3 YES P 1
141 --- 28.2 58.7 4.3 34.6 58.4 NO 10 P 1
142 --- 28.2 59.0 4.3 30.0 58.8 NO 105 P 1
143 --- 28.2 58.7 4.3 29.7 58.3 NO 133 P 1
144 100 28.2 57.9 4.3 28.5 58.1 YES P 1
145 --- 28.2 57.4 4.0 29.5 57.7 NO 114 P 1
146 93 28.2 57.6 4.1 28.6 57.6 YES P 1
147 84 28.1 58.2 4.2 28.7 57.9 YES P 1
148 60 28.1 58.8 4.5 29.5 58.9 YES P 1
149 36 28.1 58.2 5.1 30.1 58.1 YES P 1
150 108 28.1 59.0 3.4 28.3 59.1 YES P 1
151 5 28.1 59.0 4.4 34.6 59.4 YES P 1
152 76 28.1 59.2 3.9 29.0 59.4 YES P 1
153 83 28.1 58.4 4.4 28.8 58.3 YES P 1
154 87 28.0 57.4 3.6 28.7 57.3 YES P 1
155 82 28.0 59.0 4.3 28.9 58.5 YES P 1
156 --- 28.0 58.6 4.6 31.0 58.7 NO 74 P 1
157 111 28.0 57.5 4.1 28.3 57.7 YES P 1
158 --- 28.0 57.6 4.5 29.2 57.3 NO 165 P 1
159 110 28.0 58.3 4.6 28.3 58.6 YES P 1
160 --- 28.0 57.8 4.2 29.2 57.7 NO 164 P 1
161 45 28.0 58.4 4.7 29.8 58.0 YES P 1
162 40 28.0 58.0 4.2 29.9 57.8 YES P 1
163 48 28.0 57.7 4.4 29.7 57.3 YES P 1
164 65 27.9 57.6 4.6 29.2 57.3 YES P 1
165 94 27.9 58.3 4.1 28.6 58.3 YES P 1
166 99 27.9 59.2 4.2 28.5 59.0 YES P 1
167 --- 27.9 58.6 4.4 34.6 58.4 NO 10 P 1
168 107 27.9 57.7 4.7 28.4 57.7 YES P 1
169 32 27.9 58.6 3.9 30.2 58.9 YES P 1
170 --- 27.9 57.5 4.5 28.6 57.5 NO 202 P 1
171 117 27.9 58.9 3.6 28.1 58.8 YES P 1
172 --- 27.9 57.7 4.0 28.4 57.8 NO 214 P 1
173 14 27.9 58.1 4.5 32.1 57.6 YES P 1
174 --- 27.9 58.8 4.5 32.7 58.7 NO 25 P 1
175 120 27.9 58.1 4.6 28.0 57.9 YES P 1
176 98 27.9 57.5 3.7 28.5 57.3 YES P 1
177 86 27.9 57.1 3.9 28.7 58.2 YES P 1
178 --- 27.8 58.3 4.1 30.3 58.5 NO 97 P 1
179 --- 27.8 58.7 3.6 29.0 58.6 NO 82 P 1
180 --- 27.8 57.9 4.0 29.2 57.7 NO 172 P 1
181 --- 27.8 57.5 4.2 29.3 57.6 NO 162 P 1
182 --- 27.8 59.4 4.2 29.4 59.2 NO 155 P 1
183 114 27.8 57.9 3.8 28.1 57.8 YES P 1
184 --- 27.8 58.7 4.0 29.0 58.8 NO 182 P 1
185 105 27.8 57.2 3.7 28.4 57.2 YES P 1
186 --- 27.8 57.2 3.8 28.2 57.4 NO 176 P 1
187 61 27.8 59.0 3.8 29.4 59.3 YES P 1
188 --- 27.7 57.8 4.1 31.1 57.9 NO 38 P 1
189 95 27.7 58.7 4.1 28.5 58.6 YES P 1
190 --- 27.7 58.6 3.9 29.4 58.6 NO 97 P 1
191 --- 27.7 58.7 4.3 31.0 58.5 NO 74 P 1
192 --- 27.7 57.8 4.0 29.2 57.5 NO 166 P 1
193 --- 27.7 58.5 4.8 32.2 58.5 NO 25 P 1
194 16 27.7 58.6 4.7 31.6 58.8 YES P 1
195 122 27.7 58.4 3.8 27.9 58.5 YES P 1
196 9 27.7 57.5 3.6 32.4 58.3 YES P 1
197 102 27.7 57.5 4.0 28.4 57.5 YES P 1
198 --- 27.7 57.5 4.4 28.7 57.4 NO 165 P 1
199 92 27.6 59.0 3.6 28.6 58.8 YES P 1
200 --- 27.6 58.6 4.1 30.6 58.1 NO 68 P 1
201 6 27.6 58.8 4.2 33.3 58.5 YES P 1
202 129 27.6 58.7 4.5 27.3 58.7 YES P 1
203 --- 27.6 58.8 3.6 29.0 58.6 NO 82 P 1
204 --- 27.6 59.0 3.8 29.4 59.2 NO 155 P 1
205 --- 27.6 57.9 4.1 28.6 58.1 NO 210 P 1
206 126 27.6 58.0 4.0 27.7 58.4 YES P 1
207 --- 27.6 57.8 3.9 30.4 58.1 NO 61 P 1
208 --- 27.6 58.3 4.5 30.4 58.4 NO 97 P 1
209 24 27.6 58.5 3.4 30.9 57.7 YES P 1
210 --- 27.6 58.9 4.3 29.0 58.7 NO 185 P 1
211 --- 27.6 58.0 4.0 31.1 58.2 NO 68 P 1
212 97 27.6 57.7 3.8 28.5 57.4 YES P 1
213 71 27.5 59.0 3.6 29.1 58.8 YES P 1
214 91 27.5 57.8 4.2 28.6 57.8 YES P 1
215 --- 27.5 58.3 4.3 29.9 57.7 NO 121 P 1
216 79 27.5 59.2 4.4 28.9 58.6 YES P 1
217 --- 27.5 58.2 4.5 28.4 58.2 NO 224 P 1
218 70 27.5 57.1 3.7 29.2 57.2 YES P 1
219 123 27.5 59.0 4.5 27.9 59.0 YES P 1
220 64 27.5 57.8 3.9 29.2 57.7 YES P 1
221 88 27.5 58.7 3.8 28.6 58.6 YES P 1
222 81 27.5 59.4 4.3 28.9 59.2 YES P 1
223 121 27.5 58.8 3.9 28.0 58.8 YES P 1
224 --- 27.5 57.6 3.7 28.6 57.7 NO 181 P 1
225 75 27.5 58.7 4.4 29.1 59.0 YES P 1
226 125 27.5 57.3 3.8 27.8 57.5 YES P 1
227 --- 27.5 59.7 4.0 29.0 59.4 NO 184 P 1
228 106 27.5 59.1 3.5 28.4 59.2 YES P 1
229 119 27.4 58.8 3.8 28.0 59.0 YES P 1
230 85 27.4 58.2 4.2 28.7 57.6 YES P 1
231 124 27.4 57.7 3.8 27.9 57.5 YES P 1
232 22 27.4 58.3 4.1 31.1 58.2 YES P 1
233 2 27.4 58.0 4.1 35.3 58.3 YES P 1
234 34 27.4 58.5 4.1 30.1 58.6 YES P 1
235 --- 27.4 58.3 4.7 31.5 58.4 NO 56 P 1
236 21 27.4 58.5 4.3 31.1 58.2 YES P 1
237 --- 27.4 58.9 4.3 28.6 58.3 NO 199 P 1
238 116 27.4 58.6 3.8 28.1 58.8 YES P 1
239 74 27.4 58.7 3.9 29.1 58.9 YES P 1
240 72 27.4 58.3 4.7 29.1 57.8 YES P 1
241 109 27.4 58.8 3.6 28.3 59.0 YES P 1
242 --- 27.4 58.6 3.8 27.9 59.1 NO 244 P 1
243 90 27.4 58.0 4.4 28.6 58.1 YES P 1
244 25 27.3 59.1 3.6 30.9 58.9 YES P 1
245 118 27.3 57.6 4.4 28.0 57.3 YES P 1
246 69 27.3 57.9 4.3 29.2 57.8 YES P 1
247 30 27.3 58.8 4.6 30.3 58.6 YES P 1
248 130 27.3 58.5 4.6 27.2 58.6 YES P 1
249 --- 27.3 57.8 4.0 28.2 58.1 NO 212 P 1
250 128 27.3 58.3 4.2 27.4 58.1 YES P 1
251 112 27.3 58.1 3.9 28.3 58.2 YES P 1
252 --- 27.3 58.3 4.1 31.0 58.5 NO 74 P 1
253 127 27.3 57.3 3.6 27.6 57.3 YES P 1
254 54 27.3 58.8 3.7 29.6 59.0 YES P 1
255 113 27.3 58.4 4.4 28.2 58.4 YES P 1
256 103 27.2 58.3 4.1 28.4 58.2 YES P 1
Refinement Table (Sorted)
-------------------------
#+ = input number #* = results number
#+ #* (Start LLG Rval TFZ) (Refined LLG Rval) Unique =# Tmplt SpaceGroup
58 1 29.4 58.0 4.7 38.4 57.7 YES P 1
6 --- 33.0 58.4 5.7 38.4 57.7 NO 1 P 1
97 --- 28.8 57.7 4.4 38.4 57.7 NO 1 P 1
233 2 27.4 58.0 4.1 35.3 58.3 YES P 1
62 --- 29.3 57.6 5.0 35.3 58.3 NO 4 P 1
39 --- 30.0 58.4 4.9 35.2 58.2 NO 4 P 1
9 3 32.4 58.0 5.2 35.2 57.9 YES P 1
1 --- 34.1 58.3 5.8 35.2 57.9 NO 7 P 1
2 --- 34.0 58.0 5.7 35.2 57.9 NO 7 P 1
5 4 33.0 58.5 5.1 34.6 58.4 YES P 1
7 --- 32.7 58.6 5.2 34.6 58.4 NO 10 P 1
40 --- 30.0 58.3 4.8 34.6 58.4 NO 10 P 1
141 --- 28.2 58.7 4.3 34.6 58.4 NO 10 P 1
8 --- 32.5 58.3 5.4 34.6 58.4 NO 10 P 1
167 --- 27.9 58.6 4.4 34.6 58.4 NO 10 P 1
14 --- 31.8 58.3 5.0 34.6 58.4 NO 10 P 1
151 5 28.1 59.0 4.4 34.6 59.4 YES P 1
3 --- 33.8 59.7 5.6 34.6 59.5 NO 17 P 1
75 --- 29.1 59.0 5.1 34.6 59.5 NO 17 P 1
11 --- 32.2 59.3 5.2 34.5 59.5 NO 17 P 1
201 6 27.6 58.8 4.2 33.3 58.5 YES P 1
4 --- 33.1 58.5 5.1 33.3 58.5 NO 21 P 1
106 --- 28.6 58.9 4.3 33.3 58.5 NO 21 P 1
10 --- 32.2 58.7 5.4 33.3 58.5 NO 21 P 1
16 7 31.6 58.8 5.3 32.7 58.7 YES P 1
101 --- 28.7 58.3 4.7 32.7 58.7 NO 25 P 1
174 --- 27.9 58.8 4.5 32.7 58.7 NO 25 P 1
85 8 29.0 57.5 4.5 32.4 57.6 YES P 1
116 --- 28.6 57.5 4.4 32.4 57.6 NO 28 P 1
54 --- 29.5 57.3 4.6 32.4 57.6 NO 28 P 1
87 --- 28.9 58.0 4.9 32.4 57.6 NO 28 P 1
37 --- 30.0 57.8 4.8 32.4 57.6 NO 28 P 1
196 9 27.7 57.5 3.6 32.4 58.3 YES P 1
31 --- 30.3 57.6 4.3 32.4 58.3 NO 33 P 1
34 10 30.2 59.7 5.0 32.3 59.7 YES P 1
15 --- 31.8 59.7 5.3 32.3 59.7 NO 35 P 1
61 --- 29.4 59.9 4.8 32.3 59.7 NO 35 P 1
42 11 29.9 57.9 4.2 32.3 57.9 YES P 1
26 --- 30.8 57.4 4.6 32.3 57.7 NO 28 P 1
13 --- 31.9 57.8 5.0 32.3 57.7 NO 39 P 1
21 12 31.3 58.2 5.5 32.2 58.0 YES P 1
27 --- 30.7 58.5 5.2 32.2 58.5 NO 25 P 1
71 --- 29.1 58.3 5.0 32.2 58.5 NO 25 P 1
35 --- 30.2 59.1 5.0 32.2 58.5 NO 25 P 1
193 --- 27.7 58.5 4.8 32.2 58.5 NO 25 P 1
12 --- 32.1 58.5 5.3 32.2 58.5 NO 25 P 1
19 13 31.3 58.6 4.9 32.1 58.1 YES P 1
22 --- 31.1 58.2 4.8 32.1 58.1 NO 47 P 1
173 14 27.9 58.1 4.5 32.1 57.6 YES P 1
17 --- 31.4 57.9 4.8 32.1 57.6 NO 49 P 1
96 --- 28.8 57.5 4.4 31.9 57.5 NO 39 P 1
18 15 31.4 58.6 5.5 31.9 58.6 YES P 1
194 16 27.7 58.6 4.7 31.6 58.8 YES P 1
30 --- 30.3 58.5 5.4 31.6 58.8 NO 53 P 1
20 17 31.3 58.1 5.5 31.6 58.1 YES P 1
93 18 28.9 58.5 4.8 31.5 58.4 YES P 1
235 --- 27.4 58.3 4.7 31.5 58.4 NO 56 P 1
49 --- 29.6 58.2 4.5 31.5 58.1 NO 49 P 1
50 --- 29.6 57.2 4.2 31.5 58.0 NO 33 P 1
23 19 31.0 58.8 4.3 31.4 58.7 YES P 1
41 20 30.0 57.9 4.3 31.3 57.9 YES P 1
66 --- 29.2 57.7 4.6 31.3 57.9 NO 61 P 1
45 --- 29.7 58.7 4.2 31.3 58.7 NO 60 P 1
119 --- 28.5 58.9 4.3 31.2 58.4 NO 47 P 1
38 --- 30.0 58.0 4.7 31.2 58.4 NO 47 P 1
24 --- 30.9 58.5 4.8 31.2 58.4 NO 65 P 1
236 21 27.4 58.5 4.3 31.1 58.2 YES P 1
232 22 27.4 58.3 4.1 31.1 58.2 YES P 1
211 --- 27.6 58.0 4.0 31.1 58.2 NO 68 P 1
28 --- 30.6 58.1 4.4 31.1 58.2 NO 68 P 1
188 --- 27.7 57.8 4.1 31.1 57.9 NO 38 P 1
43 --- 29.8 57.7 4.1 31.1 57.9 NO 38 P 1
129 --- 28.5 57.8 4.0 31.1 57.9 NO 38 P 1
29 23 30.5 58.4 4.6 31.0 58.5 YES P 1
76 --- 29.0 58.5 4.5 31.0 58.5 NO 74 P 1
191 --- 27.7 58.7 4.3 31.0 58.5 NO 74 P 1
156 --- 28.0 58.6 4.6 31.0 58.7 NO 74 P 1
88 --- 28.9 58.9 4.4 31.0 58.7 NO 74 P 1
48 --- 29.7 59.4 4.7 31.0 58.7 NO 74 P 1
252 --- 27.3 58.3 4.1 31.0 58.5 NO 74 P 1
209 24 27.6 58.5 3.4 30.9 57.7 YES P 1
244 25 27.3 59.1 3.6 30.9 58.9 YES P 1
25 --- 30.8 59.2 4.2 30.9 59.0 NO 82 P 1
121 26 28.5 58.6 4.3 30.8 58.5 YES P 1
103 --- 28.7 58.2 4.1 30.8 58.5 NO 84 P 1
57 --- 29.4 58.8 4.7 30.8 58.9 NO 74 P 1
124 --- 28.5 58.4 4.2 30.6 58.1 NO 68 P 1
200 --- 27.6 58.6 4.1 30.6 58.1 NO 68 P 1
56 --- 29.5 57.7 4.2 30.6 58.1 NO 68 P 1
32 27 30.3 59.2 4.1 30.5 59.2 YES P 1
46 28 29.7 57.7 4.5 30.4 58.0 YES P 1
78 --- 29.0 57.5 4.4 30.4 57.8 NO 91 P 1
207 --- 27.6 57.8 3.9 30.4 58.1 NO 61 P 1
33 --- 30.3 57.6 4.3 30.4 58.1 NO 61 P 1
92 --- 28.9 57.8 4.5 30.4 57.8 NO 91 P 1
134 --- 28.4 58.6 3.9 30.4 59.0 NO 90 P 1
44 29 29.8 58.2 4.6 30.4 58.4 YES P 1
208 --- 27.6 58.3 4.5 30.4 58.4 NO 97 P 1
247 30 27.3 58.8 4.6 30.3 58.6 YES P 1
73 --- 29.1 59.0 5.0 30.3 58.6 NO 99 P 1
99 --- 28.8 59.0 5.2 30.3 58.7 NO 99 P 1
47 --- 29.7 59.1 5.2 30.3 58.7 NO 99 P 1
83 31 29.0 57.2 4.0 30.3 57.6 YES P 1
178 --- 27.8 58.3 4.1 30.3 58.5 NO 97 P 1
169 32 27.9 58.6 3.9 30.2 58.9 YES P 1
113 --- 28.6 58.9 4.0 30.2 58.9 NO 105 P 1
130 --- 28.4 57.6 3.9 30.2 57.4 NO 103 P 1
70 --- 29.1 57.3 4.0 30.2 57.3 NO 103 P 1
60 33 29.4 58.7 5.3 30.2 58.5 YES P 1
234 34 27.4 58.5 4.1 30.1 58.6 YES P 1
63 --- 29.3 58.5 4.4 30.1 58.6 NO 110 P 1
136 35 28.4 58.6 4.8 30.1 58.1 YES P 1
149 36 28.1 58.2 5.1 30.1 58.1 YES P 1
118 37 28.6 57.4 4.1 30.0 57.3 YES P 1
36 --- 30.2 57.3 4.4 30.0 57.4 NO 114 P 1
91 38 28.9 57.7 4.2 30.0 57.8 YES P 1
104 --- 28.7 58.0 4.2 30.0 57.5 NO 92 P 1
142 --- 28.2 59.0 4.3 30.0 58.8 NO 105 P 1
74 39 29.1 58.6 4.4 30.0 58.7 YES P 1
52 --- 29.5 58.7 4.6 30.0 58.7 NO 119 P 1
162 40 28.0 58.0 4.2 29.9 57.8 YES P 1
215 --- 27.5 58.3 4.3 29.9 57.7 NO 121 P 1
77 41 29.0 59.3 4.0 29.9 59.3 YES P 1
140 42 28.2 58.9 3.9 29.8 58.3 YES P 1
59 --- 29.4 59.3 5.3 29.8 59.0 NO 99 P 1
69 --- 29.2 58.1 4.6 29.8 58.3 NO 124 P 1
53 43 29.5 59.4 3.8 29.8 59.2 YES P 1
114 44 28.6 58.5 4.4 29.8 58.6 YES P 1
161 45 28.0 58.4 4.7 29.8 58.0 YES P 1
81 --- 29.0 58.3 4.8 29.8 58.0 NO 129 P 1
95 --- 28.8 58.1 5.3 29.7 58.1 NO 113 P 1
65 46 29.3 58.2 4.8 29.7 58.6 YES P 1
51 47 29.5 58.5 4.7 29.7 58.5 YES P 1
163 48 28.0 57.7 4.4 29.7 57.3 YES P 1
133 49 28.4 59.0 4.2 29.7 59.0 YES P 1
117 --- 28.6 58.6 3.8 29.7 59.0 NO 135 P 1
94 50 28.9 59.7 4.4 29.7 59.1 YES P 1
143 --- 28.2 58.7 4.3 29.7 58.3 NO 133 P 1
80 51 29.0 57.1 4.1 29.7 57.5 YES P 1
84 52 29.0 57.8 3.9 29.6 57.9 YES P 1
135 53 28.4 58.2 4.7 29.6 58.0 YES P 1
72 --- 29.1 59.3 4.3 29.6 59.1 NO 137 P 1
254 54 27.3 58.8 3.7 29.6 59.0 YES P 1
64 --- 29.3 58.9 3.9 29.6 59.0 NO 143 P 1
86 55 28.9 58.6 5.3 29.5 58.6 YES P 1
112 56 28.6 58.7 4.2 29.5 58.5 YES P 1
90 57 28.9 58.6 4.8 29.5 58.5 YES P 1
55 58 29.5 57.6 3.9 29.5 57.4 YES P 1
109 --- 28.6 57.5 3.8 29.5 57.4 NO 148 P 1
111 59 28.6 58.7 4.4 29.5 58.8 YES P 1
137 --- 28.3 58.8 4.0 29.5 58.9 NO 150 P 1
145 --- 28.2 57.4 4.0 29.5 57.7 NO 114 P 1
148 60 28.1 58.8 4.5 29.5 58.9 YES P 1
67 --- 29.2 57.0 4.2 29.4 57.2 NO 139 P 1
187 61 27.8 59.0 3.8 29.4 59.3 YES P 1
105 --- 28.6 59.0 3.6 29.4 59.2 NO 135 P 1
204 --- 27.6 59.0 3.8 29.4 59.2 NO 155 P 1
182 --- 27.8 59.4 4.2 29.4 59.2 NO 155 P 1
190 --- 27.7 58.6 3.9 29.4 58.6 NO 97 P 1
100 --- 28.7 58.6 5.4 29.3 58.4 NO 131 P 1
123 62 28.5 57.4 3.8 29.3 57.4 YES P 1
110 63 28.6 57.5 4.2 29.3 57.6 YES P 1
181 --- 27.8 57.5 4.2 29.3 57.6 NO 162 P 1
220 64 27.5 57.8 3.9 29.2 57.7 YES P 1
164 65 27.9 57.6 4.6 29.2 57.3 YES P 1
82 66 29.0 57.6 4.1 29.2 57.5 YES P 1
192 --- 27.7 57.8 4.0 29.2 57.5 NO 166 P 1
158 --- 28.0 57.6 4.5 29.2 57.3 NO 165 P 1
160 --- 28.0 57.8 4.2 29.2 57.7 NO 164 P 1
125 67 28.5 57.4 4.3 29.2 57.4 YES P 1
108 68 28.6 58.9 3.7 29.2 58.7 YES P 1
246 69 27.3 57.9 4.3 29.2 57.8 YES P 1
138 --- 28.3 57.8 4.3 29.2 57.7 NO 172 P 1
180 --- 27.8 57.9 4.0 29.2 57.7 NO 172 P 1
68 --- 29.2 57.9 4.5 29.2 58.1 NO 128 P 1
218 70 27.5 57.1 3.7 29.2 57.2 YES P 1
213 71 27.5 59.0 3.6 29.1 58.8 YES P 1
107 --- 28.6 58.6 4.4 29.1 58.0 NO 175 P 1
240 72 27.4 58.3 4.7 29.1 57.8 YES P 1
89 --- 28.9 57.7 4.8 29.1 57.8 NO 179 P 1
79 73 29.0 57.6 4.0 29.1 57.6 YES P 1
239 74 27.4 58.7 3.9 29.1 58.9 YES P 1
225 75 27.5 58.7 4.4 29.1 59.0 YES P 1
152 76 28.1 59.2 3.9 29.0 59.4 YES P 1
115 77 28.6 58.6 4.5 29.0 58.7 YES P 1
210 --- 27.6 58.9 4.3 29.0 58.7 NO 185 P 1
203 --- 27.6 58.8 3.6 29.0 58.6 NO 82 P 1
179 --- 27.8 58.7 3.6 29.0 58.6 NO 82 P 1
127 78 28.5 59.1 3.4 29.0 58.8 YES P 1
184 --- 27.8 58.7 4.0 29.0 58.8 NO 182 P 1
128 --- 28.5 59.0 4.3 29.0 58.6 NO 185 P 1
98 --- 28.8 57.2 3.9 29.0 57.4 NO 161 P 1
227 --- 27.5 59.7 4.0 29.0 59.4 NO 184 P 1
216 79 27.5 59.2 4.4 28.9 58.6 YES P 1
126 80 28.5 59.1 4.7 28.9 58.9 YES P 1
131 --- 28.4 57.6 4.3 28.9 57.6 NO 170 P 1
222 81 27.5 59.4 4.3 28.9 59.2 YES P 1
155 82 28.0 59.0 4.3 28.9 58.5 YES P 1
153 83 28.1 58.4 4.4 28.8 58.3 YES P 1
147 84 28.1 58.2 4.2 28.7 57.9 YES P 1
230 85 27.4 58.2 4.2 28.7 57.6 YES P 1
198 --- 27.7 57.5 4.4 28.7 57.4 NO 165 P 1
177 86 27.9 57.1 3.9 28.7 58.2 YES P 1
154 87 28.0 57.4 3.6 28.7 57.3 YES P 1
170 --- 27.9 57.5 4.5 28.6 57.5 NO 202 P 1
224 --- 27.5 57.6 3.7 28.6 57.7 NO 181 P 1
221 88 27.5 58.7 3.8 28.6 58.6 YES P 1
237 --- 27.4 58.9 4.3 28.6 58.3 NO 199 P 1
102 89 28.7 57.7 4.7 28.6 57.8 YES P 1
243 90 27.4 58.0 4.4 28.6 58.1 YES P 1
205 --- 27.6 57.9 4.1 28.6 58.1 NO 210 P 1
214 91 27.5 57.8 4.2 28.6 57.8 YES P 1
199 92 27.6 59.0 3.6 28.6 58.8 YES P 1
146 93 28.2 57.6 4.1 28.6 57.6 YES P 1
165 94 27.9 58.3 4.1 28.6 58.3 YES P 1
189 95 27.7 58.7 4.1 28.5 58.6 YES P 1
122 96 28.5 58.0 3.9 28.5 57.9 YES P 1
212 97 27.6 57.7 3.8 28.5 57.4 YES P 1
176 98 27.9 57.5 3.7 28.5 57.3 YES P 1
166 99 27.9 59.2 4.2 28.5 59.0 YES P 1
144 100 28.2 57.9 4.3 28.5 58.1 YES P 1
120 101 28.5 57.5 4.2 28.5 57.4 YES P 1
197 102 27.7 57.5 4.0 28.4 57.5 YES P 1
256 103 27.2 58.3 4.1 28.4 58.2 YES P 1
132 104 28.4 57.5 4.0 28.4 57.3 YES P 1
217 --- 27.5 58.2 4.5 28.4 58.2 NO 224 P 1
185 105 27.8 57.2 3.7 28.4 57.2 YES P 1
228 106 27.5 59.1 3.5 28.4 59.2 YES P 1
168 107 27.9 57.7 4.7 28.4 57.7 YES P 1
172 --- 27.9 57.7 4.0 28.4 57.8 NO 214 P 1
150 108 28.1 59.0 3.4 28.3 59.1 YES P 1
241 109 27.4 58.8 3.6 28.3 59.0 YES P 1
159 110 28.0 58.3 4.6 28.3 58.6 YES P 1
157 111 28.0 57.5 4.1 28.3 57.7 YES P 1
251 112 27.3 58.1 3.9 28.3 58.2 YES P 1
186 --- 27.8 57.2 3.8 28.2 57.4 NO 176 P 1
249 --- 27.3 57.8 4.0 28.2 58.1 NO 212 P 1
255 113 27.3 58.4 4.4 28.2 58.4 YES P 1
183 114 27.8 57.9 3.8 28.1 57.8 YES P 1
139 115 28.3 58.3 4.1 28.1 58.2 YES P 1
238 116 27.4 58.6 3.8 28.1 58.8 YES P 1
171 117 27.9 58.9 3.6 28.1 58.8 YES P 1
245 118 27.3 57.6 4.4 28.0 57.3 YES P 1
229 119 27.4 58.8 3.8 28.0 59.0 YES P 1
175 120 27.9 58.1 4.6 28.0 57.9 YES P 1
223 121 27.5 58.8 3.9 28.0 58.8 YES P 1
195 122 27.7 58.4 3.8 27.9 58.5 YES P 1
242 --- 27.4 58.6 3.8 27.9 59.1 NO 244 P 1
219 123 27.5 59.0 4.5 27.9 59.0 YES P 1
231 124 27.4 57.7 3.8 27.9 57.5 YES P 1
226 125 27.5 57.3 3.8 27.8 57.5 YES P 1
206 126 27.6 58.0 4.0 27.7 58.4 YES P 1
253 127 27.3 57.3 3.6 27.6 57.3 YES P 1
250 128 27.3 58.3 4.2 27.4 58.1 YES P 1
202 129 27.6 58.7 4.5 27.3 58.7 YES P 1
248 130 27.3 58.5 4.6 27.2 58.6 YES P 1
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (256 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 5.47 1 0.912 +0.000/+0.000 (0.912/0.912)
2 0.912 (0.912/0.912)
3 0.912 (0.912/0.912)
4 0.912 (0.912/0.912)
5 0.912 (0.912/0.912)
6 0.912 (0.912/0.912)
7 0.912 (0.912/0.912)
8 0.912 (0.912/0.912)
9 0.912 (0.912/0.912)
10 0.912 (0.912/0.912)
11 0.912 (0.912/0.912)
12 0.912 (0.912/0.912)
13 0.912 (0.912/0.912)
14 0.912 (0.912/0.912)
15 0.912 (0.912/0.912)
16 0.912 (0.912/0.912)
17 0.912 (0.912/0.912)
18 0.912 (0.912/0.912)
19 0.912 (0.912/0.912)
20 0.912 (0.912/0.912)
21 0.912 (0.912/0.912)
22 0.912 (0.912/0.912)
23 0.912 (0.912/0.912)
24 0.912 (0.912/0.912)
25 0.912 (0.912/0.912)
26 0.912 (0.912/0.912)
27 0.912 (0.912/0.912)
28 0.912 (0.912/0.912)
29 0.912 (0.912/0.912)
30 0.912 (0.912/0.912)
---------------
FINAL SELECTION
---------------
Purge solutions according to highest LLG from Refinement
--------------------------------------------------------
Top LLG = 38.4112
Mean LLG = 6.58339
Percent used for purge = 75%
Cutoff for acceptance = 30.5
All Z-scores over 8 retained
Number of solutions stored before purge = 130
Number of solutions stored (deleted) after purge = 27 (103)
------------
OUTPUT FILES
------------
A sharpening B-factor of 100% of the isotropic B-factor in the direction of
smallest falloff (i.e. highest resolution) has been added to the anisotropically
corrected structure factors (FWT,DELFWT)
Verbose results: F_ISO added to mtz file
Calculation of Map Coefficients
-------------------------------
1 top map coefficients calculated
Map coefficient calculated for top solution #1
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
SOLU 6DIM ENSE autoMR EULER 100.6 109.4 153.9 FRAC -0.57 -0.09 -0.02 BFAC 0.00
SOLU ENSEMBLE autoMR VRMS DELTA +0.0000 RMSD 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 #VRMS 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91
SOLU SOLPAR FSOL 1.050 CONSTRAIN ON
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.2.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.mtz
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.sol
CPU Time: 0 days 2 hrs 3 mins 54.85 secs ( 7434.85 secs)
Finished: Sun Aug 25 22:06:42 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
No definite solutions found with default cutoffs - decrease cutoff for peak
selection
Selection by percent
Rotation function peak cutoff = 60.00%
Rotation function purge percent = 60.00%
CPU Time: 0 days 2 hrs 3 mins 54.86 secs ( 7434.86 secs)
Finished: Sun Aug 25 22:06:42 2013
*************************************************************************************
*** Phaser Module: AUTOMATED MOLECULAR REPLACEMENT 2.5.4 ***
*************************************************************************************
Search Order (next search *):
#1: Ensemble autoMR
#2: Ensemble autoMR *
#3: Ensemble autoMR
CPU Time: 0 days 2 hrs 3 mins 54.86 secs ( 7434.86 secs)
Finished: Sun Aug 25 22:06:42 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT ROTATION FUNCTION 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
--------------------------
DATA FOR ROTATION FUNCTION
--------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 0.90 25.69 (23679)
Space Group Name (Number): P 1 (1)
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (23679)
- half number of centrics (0/2)
= -23679
With correction for SigF,
Wilson log(likelihood) = -23643.7
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1:
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #1 with respect to the real structure is 0.91
The input RmsD of model #2 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #2 with respect to the real structure is 0.91
The input RmsD of model #3 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #3 with respect to the real structure is 0.91
The input RmsD of model #4 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #4 with respect to the real structure is 0.91
The input RmsD of model #5 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #5 with respect to the real structure is 0.91
The input RmsD of model #6 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #6 with respect to the real structure is 0.91
The input RmsD of model #7 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #7 with respect to the real structure is 0.91
The input RmsD of model #8 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #8 with respect to the real structure is 0.91
The input RmsD of model #9 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #9 with respect to the real structure is 0.91
The input RmsD of model #10 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #10 with respect to the real structure is 0.91
The input RmsD of model #11 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #11 with respect to the real structure is 0.91
The input RmsD of model #12 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #12 with respect to the real structure is 0.91
The input RmsD of model #13 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #13 with respect to the real structure is 0.91
The input RmsD of model #14 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #14 with respect to the real structure is 0.91
The input RmsD of model #15 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #15 with respect to the real structure is 0.91
The input RmsD of model #16 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #16 with respect to the real structure is 0.91
The input RmsD of model #17 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #17 with respect to the real structure is 0.91
The input RmsD of model #18 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #18 with respect to the real structure is 0.91
The input RmsD of model #19 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #19 with respect to the real structure is 0.91
The input RmsD of model #20 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #20 with respect to the real structure is 0.91
The input RmsD of model #21 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #21 with respect to the real structure is 0.91
The input RmsD of model #22 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #22 with respect to the real structure is 0.91
The input RmsD of model #23 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #23 with respect to the real structure is 0.91
The input RmsD of model #24 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #24 with respect to the real structure is 0.91
The input RmsD of model #25 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #25 with respect to the real structure is 0.91
The input RmsD of model #26 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #26 with respect to the real structure is 0.91
The input RmsD of model #27 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #27 with respect to the real structure is 0.91
The input RmsD of model #28 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #28 with respect to the real structure is 0.91
The input RmsD of model #29 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #29 with respect to the real structure is 0.91
The input RmsD of model #30 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #30 with respect to the real structure is 0.91
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.007650
Final VRMS delta = 0.000000
RMSD upper limit(s): 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92
RMSD lower limit(s): 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91
Averages calculated from contents of pdb file(s)
Average molecular weight = 490.71
The unit cell for interpolation will be in a box equal to BOXSCALE times the
maximum extent of all the model
The extent of the model is: 14.6487 9.90943 8.27137
The boxscale is: 4
Unit Cell: 58.59 39.64 33.09 90.00 90.00 90.00
Resolution of Electron Density
The resolution will be extended so that interpolation can occur at the limit
The resolution limit for saved Ewald maps is 0.867168
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [ 0.720 -0.416 0.555]
[ 0.588 0.791 -0.170]
[-0.368 0.449 0.814]
Rotation (Euler): ( 342.970 35.490 50.631)
Translation: ( 0.119 -0.780 -0.329)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 240 160 128
Spreading calculation onto 16 threads.
Electron Density Calculation
0% 100%
|===============| DONE
Spreading calculation onto 16 threads.
Weighting Structure Factors
0% 100%
|=================| DONE
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (32 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 5.47 1 0.912 +0.000/+0.000 (0.912/0.912)
2 0.912 (0.912/0.912)
3 0.912 (0.912/0.912)
4 0.912 (0.912/0.912)
5 0.912 (0.912/0.912)
6 0.912 (0.912/0.912)
7 0.912 (0.912/0.912)
8 0.912 (0.912/0.912)
9 0.912 (0.912/0.912)
10 0.912 (0.912/0.912)
11 0.912 (0.912/0.912)
12 0.912 (0.912/0.912)
13 0.912 (0.912/0.912)
14 0.912 (0.912/0.912)
15 0.912 (0.912/0.912)
16 0.912 (0.912/0.912)
17 0.912 (0.912/0.912)
18 0.912 (0.912/0.912)
19 0.912 (0.912/0.912)
20 0.912 (0.912/0.912)
21 0.912 (0.912/0.912)
22 0.912 (0.912/0.912)
23 0.912 (0.912/0.912)
24 0.912 (0.912/0.912)
25 0.912 (0.912/0.912)
26 0.912 (0.912/0.912)
27 0.912 (0.912/0.912)
28 0.912 (0.912/0.912)
29 0.912 (0.912/0.912)
30 0.912 (0.912/0.912)
Ensemble Generation: autoMR
---------------------------
Ensemble configured for spherical harmonic decomposition
PDB file # 1:
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #1 with respect to the real structure is 0.91
The input RmsD of model #2 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #2 with respect to the real structure is 0.91
The input RmsD of model #3 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #3 with respect to the real structure is 0.91
The input RmsD of model #4 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #4 with respect to the real structure is 0.91
The input RmsD of model #5 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #5 with respect to the real structure is 0.91
The input RmsD of model #6 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #6 with respect to the real structure is 0.91
The input RmsD of model #7 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #7 with respect to the real structure is 0.91
The input RmsD of model #8 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #8 with respect to the real structure is 0.91
The input RmsD of model #9 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #9 with respect to the real structure is 0.91
The input RmsD of model #10 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #10 with respect to the real structure is 0.91
The input RmsD of model #11 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #11 with respect to the real structure is 0.91
The input RmsD of model #12 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #12 with respect to the real structure is 0.91
The input RmsD of model #13 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #13 with respect to the real structure is 0.91
The input RmsD of model #14 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #14 with respect to the real structure is 0.91
The input RmsD of model #15 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #15 with respect to the real structure is 0.91
The input RmsD of model #16 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #16 with respect to the real structure is 0.91
The input RmsD of model #17 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #17 with respect to the real structure is 0.91
The input RmsD of model #18 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #18 with respect to the real structure is 0.91
The input RmsD of model #19 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #19 with respect to the real structure is 0.91
The input RmsD of model #20 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #20 with respect to the real structure is 0.91
The input RmsD of model #21 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #21 with respect to the real structure is 0.91
The input RmsD of model #22 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #22 with respect to the real structure is 0.91
The input RmsD of model #23 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #23 with respect to the real structure is 0.91
The input RmsD of model #24 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #24 with respect to the real structure is 0.91
The input RmsD of model #25 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #25 with respect to the real structure is 0.91
The input RmsD of model #26 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #26 with respect to the real structure is 0.91
The input RmsD of model #27 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #27 with respect to the real structure is 0.91
The input RmsD of model #28 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #28 with respect to the real structure is 0.91
The input RmsD of model #29 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #29 with respect to the real structure is 0.91
The input RmsD of model #30 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #30 with respect to the real structure is 0.91
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.007650
Final VRMS delta = 0.000000
RMSD upper limit(s): 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92
RMSD lower limit(s): 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91
Averages calculated from contents of pdb file(s)
Average molecular weight = 490.71
Integration Sphere
The integration sphere is: 10.9432
The unit cell will be a box equal to the extent of the model + integration
sphere + resolution
The resolution limit is: 0.904138
Unit Cell: 26.50 21.76 20.12 90.00 90.00 90.00
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [ 0.720 -0.416 0.555]
[ 0.588 0.791 -0.170]
[-0.368 0.449 0.814]
Rotation (Euler): ( 342.970 35.490 50.631)
Translation: ( 0.119 -0.780 -0.329)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 100 80 80
Spreading calculation onto 16 threads.
Electron Density Calculation
0% 100%
|===============| DONE
Spreading calculation onto 16 threads.
Weighting Structure Factors
0% 100%
|===| DONE
--------------------------
ROTATION FUNCTION #1 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0105927
Sigma of Scores: 6.69289
Highest Score: 28.8558
Highest Z-score: 4.30983
Lowest Score: -27.7425
Lowest Z-score: -4.14665
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.8558 scaled to 100.
Mean 0.0105927 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1566 sites over 54% of top
1566 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 89.0 67.2 321.7 100.0 4.31
2 90.5 68.0 322.9 98.3 4.24
3 87.5 66.3 320.5 94.4 4.07
#SITES = 1566: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.275913
3 94.370336
$$
Top 1566 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #1 of 32
0% 100%
|==================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #1 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.50902 (3.89)
Highest Score (Z-score): 20.7656 (4.18)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 153 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 37 100.4 66.8 131.8 +20.77 4.18 0.0 23 84.0/ 88.2
2 144 274.2 74.3 315.1 +20.41 4.09 140.9 24 74.5/ 74.5
3 1 89.0 67.2 321.7 +20.41 4.09 174.6 17 100.0/100.0
#SITES = 153: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.765621 23
2 20.407932 24
3 20.406188 17
4 20.153597 18
5 19.950488 3
6 19.770568 23
7 19.491015 55
8 19.435591 5
9 19.425082 14
10 19.325188 10
11 19.265353 4
12 19.260271 13
13 19.259468 5
14 19.050561 1
15 19.035047 6
16 19.002312 9
17 18.851743 6
18 18.798321 5
19 18.777783 28
20 18.753050 4
21 18.578776 7
22 18.574182 4
23 18.515080 15
24 18.492718 3
25 18.363956 6
26 18.353116 8
27 18.351464 5
28 18.263995 15
29 18.157539 15
30 18.137814 6
31 18.123092 10
32 18.089462 5
33 18.066718 5
34 18.063931 3
35 17.976161 5
36 17.948506 6
37 17.937887 4
38 17.843125 3
39 17.827877 4
40 17.763446 3
41 17.709734 24
42 17.704585 12
43 17.697855 9
44 17.665453 1
45 17.557730 10
46 17.489960 2
47 17.459560 12
48 17.382521 1
49 17.357109 8
50 17.325057 3
51 17.285738 8
52 17.282351 1
53 17.255391 5
54 17.237653 17
55 17.225260 5
56 17.198576 10
57 17.158027 2
58 17.157705 2
59 17.126828 3
60 17.080891 2
61 17.002728 4
62 16.977523 10
63 16.915192 3
64 16.862429 3
65 16.860335 3
66 16.857908 2
67 16.782727 2
68 16.773826 2
69 16.652647 13
70 16.649410 3
71 16.603306 3
72 16.559286 6
73 16.438010 14
74 16.429804 4
75 16.404716 4
76 16.336845 1
77 16.333032 1
78 16.300147 5
79 16.221728 4
80 16.209822 2
81 16.156723 1
82 16.102526 3
83 16.083963 5
84 16.059634 3
85 16.053529 3
86 15.977233 3
87 15.972533 2
88 15.943596 7
89 15.942684 1
90 15.906316 4
91 15.896851 6
92 15.882812 3
93 15.874172 4
94 15.805336 7
95 15.693310 14
96 15.679441 4
97 15.675516 1
98 15.674941 4
99 15.655004 2
100 15.638770 2
$$
--------------------------
ROTATION FUNCTION #2 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00932782
Sigma of Scores: 7.02708
Highest Score: 32.6055
Highest Z-score: 4.63865
Lowest Score: -26.7911
Lowest Z-score: -3.81389
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.6055 scaled to 100.
Mean 0.00932782 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 964 sites over 54% of top
964 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.64
2 275.2 115.1 138.1 94.9 4.40
3 270.9 117.5 134.7 93.2 4.32
#SITES = 964: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.872240
3 93.159130
$$
Top 964 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #2 of 32
0% 100%
|==============================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #2 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 4.68072 (3.97)
Highest Score (Z-score): 22.4329 (4.47)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 107 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 275.2 115.1 138.1 +22.43 4.47 0.0 49 94.9/100.0
2 17 273.0 114.5 130.3 +21.16 4.15 7.2 11 86.1/ 87.5
3 86 100.4 66.8 131.8 +21.03 4.12 175.2 20 73.9/ 81.7
#SITES = 107: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.432901 49
2 21.163756 11
3 21.029354 20
4 20.930251 12
5 20.749962 23
6 20.557064 11
7 20.460989 13
8 20.125547 2
9 20.098660 10
10 19.994946 3
11 19.682539 5
12 19.665488 13
13 19.639080 11
14 19.516043 11
15 19.440072 5
16 19.395641 10
17 19.306913 6
18 19.224670 3
19 19.174213 27
20 19.145916 6
21 19.047639 13
22 19.012768 3
23 18.979667 10
24 18.849744 2
25 18.745127 6
26 18.744693 3
27 18.669671 9
28 18.635836 5
29 18.630837 3
30 18.609098 2
31 18.579289 3
32 18.460830 6
33 18.320754 3
34 18.311049 3
35 18.245455 3
36 18.153655 2
37 18.118136 2
38 18.097024 4
39 18.090941 7
40 18.078368 7
41 18.048315 3
42 17.934357 4
43 17.930445 2
44 17.926294 3
45 17.771222 4
46 17.712350 3
47 17.679382 10
48 17.591217 2
49 17.529467 4
50 17.394584 2
51 17.348063 4
52 17.300810 2
53 17.267881 2
54 17.192403 5
55 17.187706 1
56 17.148699 5
57 17.134758 3
58 17.096919 2
59 17.054278 2
60 17.038112 4
61 17.032810 2
62 16.991387 4
63 16.990313 4
64 16.964640 9
65 16.948939 10
66 16.918246 2
67 16.916716 4
68 16.896322 3
69 16.864826 1
70 16.842342 3
71 16.668953 1
72 16.667373 3
73 16.580771 3
74 16.537831 5
75 16.528721 3
76 16.512514 2
77 16.414726 4
78 16.347895 7
79 16.344901 1
80 16.320077 4
81 16.293516 3
82 16.293484 2
83 16.277997 2
84 16.261787 3
85 16.218513 4
86 16.187783 1
87 16.167950 2
88 16.163677 3
89 16.093025 2
90 16.073861 1
91 16.070496 1
92 16.021131 2
93 15.993088 4
94 15.992144 2
95 15.862469 2
96 15.855370 2
97 15.783158 3
98 15.760185 1
99 15.708215 1
100 15.624942 1
$$
--------------------------
ROTATION FUNCTION #3 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.011627
Sigma of Scores: 6.97157
Highest Score: 34.276
Highest Z-score: 4.91486
Lowest Score: -27.2262
Lowest Z-score: -3.90699
Normalizing the Fast Rotation Function Scores
Maximum peak of 34.276 scaled to 100.
Mean 0.011627 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 793 sites over 54% of top
793 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.91
2 274.2 74.3 315.1 92.6 4.55
3 267.4 74.6 315.5 91.3 4.49
#SITES = 793: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 92.597522
3 91.290285
$$
Top 793 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #3 of 32
0% 100%
|===================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #3 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.9271 (3.91)
Highest Score (Z-score): 21.4186 (4.73)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 86 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 274.2 74.3 315.1 +21.42 4.73 0.0 15 92.6/ 92.6
2 3 267.4 74.6 315.5 +21.18 4.67 6.7 41 91.3/ 91.3
3 1 269.9 71.6 319.6 +21.10 4.65 5.9 5 100.0/100.0
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.418565 15
2 21.175670 41
3 21.101349 5
4 19.317244 8
5 19.048582 15
6 18.968894 18
7 18.638405 13
8 18.503174 10
9 18.401065 4
10 18.305112 11
11 17.934421 5
12 17.750715 25
13 17.647380 5
14 17.568687 9
15 17.455775 8
16 17.397493 4
17 17.267206 8
18 17.224950 8
19 17.129939 2
20 17.052357 1
21 17.019398 6
22 16.968973 4
23 16.958432 2
24 16.843596 11
25 16.829277 9
26 16.766249 4
27 16.528930 2
28 16.452940 5
29 16.436829 2
30 16.407827 2
31 16.398979 8
32 16.389277 4
33 16.375721 1
34 16.360864 2
35 16.264151 11
36 16.260558 1
37 16.208947 7
38 16.187716 3
39 16.123854 2
40 16.060372 2
41 16.059141 5
42 15.980164 16
43 15.842496 3
44 15.796600 6
45 15.778557 10
46 15.708793 4
47 15.662050 5
48 15.573365 1
49 15.510477 6
50 15.500320 2
51 15.459140 2
52 15.458874 1
53 15.405117 1
54 15.374544 2
55 15.347698 2
56 15.340512 1
57 15.301226 2
58 15.263700 3
59 15.248111 2
60 15.183671 2
61 15.116546 1
62 15.100612 2
63 15.078053 1
64 15.068302 2
65 14.975468 6
66 14.858839 1
67 14.853015 1
68 14.819640 2
69 14.803624 1
70 14.768711 1
71 14.743187 2
72 14.722851 3
73 14.656406 1
74 14.612824 1
75 14.596336 2
76 14.542604 2
77 14.497179 2
78 14.488366 1
79 14.482701 3
80 14.302846 1
81 14.271616 1
82 14.209304 1
83 14.150695 1
84 14.103918 1
85 14.040757 1
86 14.023913 1
$$
--------------------------
ROTATION FUNCTION #4 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00571896
Sigma of Scores: 7.12124
Highest Score: 30.7151
Highest Z-score: 4.31236
Lowest Score: -26.1614
Lowest Z-score: -3.67452
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.7151 scaled to 100.
Mean 0.00571896 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1776 sites over 54% of top
1776 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.31
2 274.2 74.3 315.1 99.2 4.28
3 90.5 68.0 322.9 98.4 4.25
#SITES = 1776: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.189484
3 98.444395
$$
Top 1776 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #4 of 32
0% 100%
|========================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #4 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.3852 (3.95)
Highest Score (Z-score): 19.9808 (4.45)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 136 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 274.2 74.3 315.1 +19.98 4.45 0.0 47 99.2/ 99.2
2 57 91.9 110.2 136.6 +19.43 4.31 175.5 30 86.8/ 86.8
3 1 269.9 71.6 319.6 +18.96 4.19 5.9 4 100.0/100.0
#SITES = 136: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 19.980826 47
2 19.425060 30
3 18.957779 4
4 18.785330 7
5 18.544752 15
6 18.433754 34
7 18.432785 52
8 18.060479 16
9 18.017945 1
10 17.939267 4
11 17.859524 7
12 17.691987 12
13 17.436753 3
14 17.295043 7
15 17.281270 21
16 17.212160 3
17 17.202952 3
18 17.167664 6
19 17.153257 23
20 17.146033 4
21 17.019446 4
22 16.994080 23
23 16.948762 17
24 16.946930 6
25 16.902071 19
26 16.791420 5
27 16.694108 8
28 16.652404 8
29 16.634046 3
30 16.604575 4
31 16.587594 6
32 16.566657 5
33 16.368775 3
34 16.362867 14
35 16.296516 3
36 16.223525 3
37 16.214024 21
38 16.040266 11
39 15.966326 4
40 15.943367 9
41 15.936258 4
42 15.840776 10
43 15.825619 5
44 15.758321 6
45 15.756056 3
46 15.698568 7
47 15.692232 2
48 15.580240 9
49 15.540178 5
50 15.490623 3
51 15.413684 7
52 15.403136 4
53 15.394600 3
54 15.363464 3
55 15.281235 5
56 15.241129 5
57 15.182901 9
58 15.171859 3
59 15.164607 3
60 15.162119 3
61 15.136996 4
62 15.122012 2
63 15.099270 1
64 15.096698 12
65 15.032317 14
66 14.961041 3
67 14.948490 6
68 14.944313 4
69 14.933534 5
70 14.931030 7
71 14.902079 3
72 14.862504 1
73 14.849527 6
74 14.719901 2
75 14.712996 4
76 14.641568 1
77 14.577745 2
78 14.576182 3
79 14.539269 7
80 14.508645 2
81 14.496448 3
82 14.468762 4
83 14.419286 3
84 14.414819 7
85 14.405812 5
86 14.390412 6
87 14.342524 2
88 14.272779 3
89 14.266621 4
90 14.263243 1
91 14.227240 2
92 14.216960 6
93 14.214910 1
94 14.190031 1
95 14.083452 1
96 14.048332 3
97 14.046558 8
98 14.005805 4
99 14.001118 2
100 13.986986 3
$$
--------------------------
ROTATION FUNCTION #5 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00493196
Sigma of Scores: 7.48921
Highest Score: 35.4774
Highest Z-score: 4.73648
Lowest Score: -28.3424
Lowest Z-score: -3.78509
Normalizing the Fast Rotation Function Scores
Maximum peak of 35.4774 scaled to 100.
Mean 0.00493196 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1189 sites over 54% of top
1189 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.74
2 274.2 74.3 315.1 94.6 4.48
3 91.9 110.2 136.6 93.5 4.43
#SITES = 1189: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.596892
3 93.488806
$$
Top 1189 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #5 of 32
0% 100%
|============================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #5 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.37034 (3.98)
Highest Score (Z-score): 21.2724 (4.75)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 111 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 3 91.9 110.2 136.6 +21.27 4.75 0.0 28 93.5/ 93.5
2 2 274.2 74.3 315.1 +21.01 4.69 175.5 52 94.6/ 94.6
3 1 269.9 71.6 319.6 +20.75 4.62 178.2 4 100.0/100.0
#SITES = 111: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.272363 28
2 21.013154 52
3 20.752598 4
4 20.454879 4
5 19.585415 7
6 19.007199 20
7 18.692382 3
8 18.204881 6
9 18.072980 15
10 18.057770 29
11 17.839320 34
12 17.813873 5
13 17.489450 9
14 17.353173 21
15 17.093094 6
16 17.035075 6
17 17.002152 7
18 16.983796 13
19 16.874800 2
20 16.595800 5
21 16.451905 5
22 16.392015 2
23 16.387382 8
24 16.383848 5
25 16.380744 4
26 16.334134 6
27 16.328407 13
28 16.264666 3
29 16.251940 9
30 16.242478 3
31 16.236114 3
32 16.192976 2
33 16.185559 3
34 16.139945 3
35 16.136231 6
36 16.133478 3
37 16.083589 4
38 16.074155 6
39 16.060616 8
40 15.995021 6
41 15.944830 7
42 15.891760 5
43 15.841652 1
44 15.820119 5
45 15.744758 4
46 15.705550 16
47 15.654361 5
48 15.649342 2
49 15.637367 9
50 15.629945 5
51 15.502102 4
52 15.496638 2
53 15.458703 15
54 15.409516 1
55 15.394135 3
56 15.342243 3
57 15.308329 5
58 15.274782 2
59 15.274536 1
60 15.251654 2
61 15.222691 3
62 15.210729 2
63 15.176460 1
64 15.156123 2
65 15.125162 5
66 15.091547 1
67 15.062244 2
68 15.046002 4
69 15.035032 1
70 15.010441 1
71 14.977484 3
72 14.930020 1
73 14.924269 7
74 14.907026 2
75 14.849629 1
76 14.808974 12
77 14.799951 3
78 14.781208 2
79 14.780547 3
80 14.721160 4
81 14.712633 2
82 14.694075 3
83 14.685147 1
84 14.650445 2
85 14.632762 2
86 14.604634 2
87 14.544981 1
88 14.487456 1
89 14.484577 1
90 14.439511 1
91 14.429113 2
92 14.428843 1
93 14.398889 2
94 14.359542 2
95 14.328265 2
96 14.310188 5
97 14.282776 2
98 14.215818 1
99 14.197840 1
100 14.176076 1
$$
--------------------------
ROTATION FUNCTION #6 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00521597
Sigma of Scores: 7.18543
Highest Score: 32.475
Highest Z-score: 4.51883
Lowest Score: -26.4377
Lowest Z-score: -3.68007
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.475 scaled to 100.
Mean 0.00521597 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1499 sites over 54% of top
1499 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.52
2 267.4 111.0 135.5 94.4 4.26
3 271.4 108.8 138.7 93.7 4.23
#SITES = 1499: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.354433
3 93.653644
$$
Top 1499 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #6 of 32
0% 100%
|================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #6 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.57335 (3.99)
Highest Score (Z-score): 20.0041 (4.37)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 141 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 26 274.2 74.3 315.1 +20.00 4.37 0.0 41 88.2/ 88.2
2 72 91.9 110.2 136.6 +19.79 4.32 175.5 26 81.0/ 81.0
3 1 272.3 113.4 140.5 +19.36 4.21 174.7 47 100.0/100.0
#SITES = 141: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.004150 41
2 19.791176 26
3 19.363858 47
4 19.028118 4
5 18.776824 7
6 18.582423 7
7 18.487547 34
8 18.388458 4
9 18.376722 16
10 18.279845 39
11 18.074032 10
12 18.005551 8
13 17.563587 4
14 17.512831 7
15 17.494765 8
16 17.394964 26
17 17.368869 3
18 17.349056 3
19 17.316170 14
20 17.309272 6
21 17.241864 20
22 17.183176 3
23 17.169401 22
24 17.149123 4
25 17.092966 3
26 17.043598 3
27 16.981498 6
28 16.946698 4
29 16.927619 6
30 16.840827 18
31 16.798208 7
32 16.649829 7
33 16.645220 9
34 16.622532 5
35 16.548642 5
36 16.501946 7
37 16.387090 12
38 16.324347 2
39 16.289415 3
40 16.285397 3
41 16.262089 9
42 16.254715 6
43 16.232354 2
44 16.208074 6
45 16.203175 5
46 16.127500 4
47 16.116903 10
48 16.067891 3
49 16.016908 10
50 15.839269 2
51 15.786923 8
52 15.782789 6
53 15.776264 18
54 15.648626 6
55 15.601195 5
56 15.559122 6
57 15.444895 3
58 15.424083 3
59 15.377979 6
60 15.322245 4
61 15.271159 6
62 15.242333 3
63 15.216550 10
64 15.203250 4
65 15.162554 13
66 15.131225 2
67 15.121327 2
68 15.098003 1
69 15.087456 2
70 15.083089 2
71 15.070262 4
72 15.068459 2
73 15.028576 2
74 15.028543 3
75 15.011383 1
76 15.005461 14
77 15.004636 2
78 15.001707 2
79 14.997249 2
80 14.995436 4
81 14.991141 4
82 14.978584 2
83 14.949049 4
84 14.935727 7
85 14.893786 4
86 14.893633 4
87 14.881904 3
88 14.847565 2
89 14.797084 3
90 14.778486 1
91 14.737046 3
92 14.731078 5
93 14.719115 3
94 14.711099 2
95 14.597616 2
96 14.592810 6
97 14.415243 3
98 14.395246 6
99 14.280653 2
100 14.279424 4
$$
--------------------------
ROTATION FUNCTION #7 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00821746
Sigma of Scores: 7.14184
Highest Score: 30.4486
Highest Z-score: 4.26226
Lowest Score: -29.6913
Lowest Z-score: -4.15852
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.4486 scaled to 100.
Mean 0.00821746 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1515 sites over 54% of top
1515 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.26
2 271.4 108.8 138.7 93.5 3.99
3 273.2 109.3 146.2 92.0 3.92
#SITES = 1515: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 93.533817
3 92.010599
$$
Top 1515 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #7 of 32
0% 100%
|================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #7 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 1.70994 (4.06)
Highest Score (Z-score): 18.4228 (4.12)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 146 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 53 272.3 79.7 138.5 +18.42 4.12 0.0 15 81.4/ 81.4
2 87 272.5 83.6 133.1 +18.29 4.08 6.7 18 78.3/ 78.9
3 163 275.2 74.5 129.5 +18.25 4.07 10.3 16 73.7/ 75.2
#SITES = 146: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.422845 15
2 18.286575 18
3 18.250390 16
4 18.140278 56
5 17.768533 16
6 17.549411 5
7 17.242813 12
8 17.204259 9
9 17.116379 4
10 17.023156 16
11 16.860842 3
12 16.802012 4
13 16.745248 13
14 16.720521 27
15 16.716346 3
16 16.677580 4
17 16.648523 16
18 16.619807 11
19 16.579260 1
20 16.555593 3
21 16.512394 27
22 16.429033 13
23 16.373967 14
24 16.345913 13
25 16.333391 1
26 16.164926 9
27 16.105348 4
28 16.071587 8
29 16.015201 3
30 15.990510 3
31 15.973572 12
32 15.862928 13
33 15.756274 3
34 15.694474 12
35 15.664095 5
36 15.558831 3
37 15.548461 4
38 15.505258 4
39 15.484692 26
40 15.370108 3
41 15.348835 6
42 15.305525 3
43 15.260353 4
44 15.229681 3
45 15.136474 6
46 15.099326 1
47 15.014553 5
48 15.009988 2
49 14.935112 4
50 14.909630 3
51 14.908384 12
52 14.889367 3
53 14.846842 3
54 14.841232 4
55 14.837872 1
56 14.829116 6
57 14.799227 2
58 14.788708 3
59 14.756823 3
60 14.690101 1
61 14.654162 5
62 14.602569 7
63 14.598650 2
64 14.595696 3
65 14.555779 2
66 14.546386 2
67 14.525291 1
68 14.434928 3
69 14.398361 11
70 14.357782 2
71 14.291178 1
72 14.283817 3
73 14.252135 2
74 14.222407 3
75 14.156849 3
76 14.126527 3
77 14.086992 8
78 13.984810 4
79 13.905273 5
80 13.854294 5
81 13.839895 12
82 13.784404 4
83 13.724053 6
84 13.651969 3
85 13.641275 1
86 13.627434 2
87 13.610781 1
88 13.524655 2
89 13.501393 3
90 13.430990 3
91 13.413659 1
92 13.396225 10
93 13.389817 3
94 13.371848 2
95 13.358805 4
96 13.344289 3
97 13.335975 1
98 13.335356 2
99 13.288668 4
100 13.212522 3
$$
--------------------------
ROTATION FUNCTION #8 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0117069
Sigma of Scores: 6.95569
Highest Score: 30.8431
Highest Z-score: 4.43255
Lowest Score: -27.0624
Lowest Z-score: -3.89236
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.8431 scaled to 100.
Mean 0.0117069 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1307 sites over 54% of top
1307 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.43
2 351.5 30.0 287.9 94.4 4.18
3 4.7 31.7 275.8 93.0 4.12
#SITES = 1307: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.385849
3 93.013357
$$
Top 1307 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #8 of 32
0% 100%
|==========================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #8 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 2.05115 (4.05)
Highest Score (Z-score): 18.9719 (4.18)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 141 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 9 267.4 74.6 315.5 +18.97 4.18 0.0 43 90.0/ 90.0
2 5 274.2 74.3 315.1 +18.78 4.13 6.7 12 90.4/ 90.4
3 18 91.9 110.2 136.6 +18.67 4.11 175.1 23 84.3/ 84.3
#SITES = 141: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.971908 43
2 18.780881 12
3 18.674129 23
4 18.649502 5
5 17.857875 4
6 17.855273 2
7 17.327021 30
8 17.107343 17
9 17.080903 8
10 17.054442 3
11 16.777649 29
12 16.745487 11
13 16.563231 6
14 16.555451 14
15 16.535034 24
16 16.485527 3
17 16.332832 5
18 16.270308 4
19 16.257757 3
20 16.136650 4
21 16.104753 4
22 16.098845 5
23 16.096790 3
24 15.961193 3
25 15.944983 5
26 15.911216 11
27 15.895404 13
28 15.886477 27
29 15.830453 5
30 15.750219 5
31 15.673704 4
32 15.671723 7
33 15.649220 10
34 15.491268 9
35 15.380788 1
36 15.327140 5
37 15.284148 3
38 15.263860 5
39 15.213541 2
40 15.173295 3
41 15.169715 2
42 15.162735 1
43 15.107539 3
44 15.093370 12
45 15.069542 5
46 15.055325 3
47 15.053701 4
48 14.997702 2
49 14.991978 2
50 14.973425 8
51 14.934806 3
52 14.888026 8
53 14.851772 3
54 14.804066 1
55 14.753246 3
56 14.704425 5
57 14.647360 8
58 14.633213 1
59 14.627752 1
60 14.618406 6
61 14.585617 5
62 14.584947 5
63 14.497676 3
64 14.497521 3
65 14.493649 13
66 14.492518 2
67 14.466125 3
68 14.457171 2
69 14.434496 2
70 14.411786 3
71 14.366977 3
72 14.360034 4
73 14.331151 1
74 14.310613 3
75 14.308921 3
76 14.302202 2
77 14.288373 3
78 14.284248 2
79 14.279340 1
80 14.262046 4
81 14.262019 3
82 14.232460 4
83 14.193635 9
84 14.145323 3
85 14.128561 3
86 14.095886 4
87 14.062898 2
88 13.938929 8
89 13.925840 3
90 13.902954 6
91 13.873301 1
92 13.807883 3
93 13.797897 3
94 13.784239 2
95 13.769615 3
96 13.767815 5
97 13.703741 8
98 13.702993 1
99 13.685723 1
100 13.652791 2
$$
--------------------------
ROTATION FUNCTION #9 OF 32
--------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.012143
Sigma of Scores: 7.03047
Highest Score: 29.112
Highest Z-score: 4.1391
Lowest Score: -28.7225
Lowest Z-score: -4.08716
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.112 scaled to 100.
Mean 0.012143 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 2088 sites over 54% of top
2088 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 351.5 30.0 287.9 100.0 4.14
2 91.9 110.2 136.6 97.1 4.02
3 351.0 29.4 286.0 97.1 4.02
#SITES = 2088: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.138550
3 97.058065
$$
Top 2088 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #9 of 32
0% 100%
|==================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #9 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 1.86962 (3.95)
Highest Score (Z-score): 18.8279 (4.29)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 176 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 91.9 110.2 136.6 +18.83 4.29 0.0 29 97.1/ 97.1
2 4 269.9 71.6 319.6 +18.51 4.21 178.2 3 96.9/ 96.9
3 20 274.2 74.3 315.1 +18.38 4.18 175.5 18 87.8/ 87.8
#SITES = 176: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.827868 29
2 18.506168 3
3 18.380713 18
4 18.146441 40
5 17.877247 24
6 17.777192 2
7 17.658580 4
8 17.621316 11
9 17.603265 16
10 17.244233 7
11 17.238043 24
12 17.082874 5
13 16.943471 3
14 16.898937 21
15 16.807590 8
16 16.678180 9
17 16.581984 5
18 16.577718 19
19 16.577022 7
20 16.505400 13
21 16.458072 17
22 16.385085 10
23 16.189099 5
24 16.139697 9
25 15.988891 5
26 15.962310 28
27 15.904168 22
28 15.819395 5
29 15.699071 6
30 15.662150 14
31 15.544108 5
32 15.468906 7
33 15.455663 3
34 15.372542 17
35 15.348990 5
36 15.295354 14
37 15.282999 14
38 15.249698 6
39 15.233200 4
40 15.231889 9
41 15.229917 13
42 15.201607 2
43 15.200875 4
44 15.094387 3
45 15.074509 3
46 15.048692 3
47 15.011040 20
48 15.001332 3
49 14.972775 2
50 14.941215 13
51 14.920247 6
52 14.908152 8
53 14.859682 19
54 14.827413 4
55 14.806386 8
56 14.795273 4
57 14.708255 3
58 14.693255 7
59 14.675791 9
60 14.654484 3
61 14.626019 6
62 14.568405 5
63 14.552149 3
64 14.537752 3
65 14.523321 4
66 14.496910 11
67 14.494779 13
68 14.472204 1
69 14.462801 3
70 14.394005 3
71 14.385871 5
72 14.376669 1
73 14.373638 3
74 14.360202 4
75 14.344600 2
76 14.330768 2
77 14.327723 9
78 14.304924 1
79 14.287369 2
80 14.282601 6
81 14.252901 7
82 14.249643 3
83 14.245624 6
84 14.237183 2
85 14.227032 1
86 14.167634 1
87 14.161378 2
88 14.154859 3
89 14.153220 7
90 14.152201 3
91 14.146858 2
92 14.146131 3
93 14.127070 2
94 14.121006 3
95 14.120845 1
96 14.095459 3
97 14.071261 9
98 14.051749 6
99 13.998711 3
100 13.994060 2
$$
---------------------------
ROTATION FUNCTION #10 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0100116
Sigma of Scores: 7.24997
Highest Score: 32.2711
Highest Z-score: 4.44983
Lowest Score: -26.1657
Lowest Z-score: -3.61046
Normalizing the Fast Rotation Function Scores
Maximum peak of 32.2711 scaled to 100.
Mean 0.0100116 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1458 sites over 54% of top
1458 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 91.9 110.2 136.6 100.0 4.45
2 90.9 107.3 140.7 96.5 4.30
3 90.8 112.6 141.7 95.5 4.25
#SITES = 1458: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.521426
3 95.507301
$$
Top 1458 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #10 of 32
0% 100%
|===============================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #10 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 1.57337 (4.03)
Highest Score (Z-score): 20.2317 (4.64)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 123 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 91.9 110.2 136.6 +20.23 4.64 0.0 28 100.0/100.0
2 2 90.9 107.3 140.7 +19.26 4.40 5.4 4 96.5/ 96.5
3 4 94.8 110.2 145.0 +19.09 4.35 7.8 16 95.2/ 95.5
#SITES = 123: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.231718 28
2 19.264444 4
3 19.086301 16
4 18.303828 11
5 18.200365 3
6 18.017747 19
7 17.969270 25
8 17.878899 31
9 17.841386 17
10 17.809801 3
11 17.524096 3
12 17.198024 6
13 16.842544 8
14 16.773847 4
15 16.765720 27
16 16.738328 21
17 16.544380 6
18 16.335084 13
19 16.278531 15
20 16.263903 4
21 16.258457 12
22 16.081470 5
23 16.002582 14
24 15.949182 7
25 15.794004 13
26 15.768756 4
27 15.681251 7
28 15.591534 6
29 15.569882 2
30 15.512864 5
31 15.442416 3
32 15.420599 2
33 15.417594 5
34 15.374564 2
35 15.355629 5
36 15.353429 10
37 15.327102 4
38 15.282836 3
39 15.276991 15
40 15.262875 3
41 15.206443 8
42 15.196320 3
43 15.170712 10
44 15.165731 2
45 15.121521 3
46 15.052777 1
47 15.018990 5
48 14.975132 10
49 14.952593 2
50 14.907132 9
51 14.893762 6
52 14.847070 2
53 14.840002 3
54 14.838534 3
55 14.826244 9
56 14.817496 1
57 14.809200 3
58 14.720569 3
59 14.700320 5
60 14.692270 3
61 14.680954 2
62 14.652825 7
63 14.614856 3
64 14.559766 13
65 14.549379 10
66 14.545768 3
67 14.511517 3
68 14.510898 5
69 14.411565 5
70 14.348542 4
71 14.336987 2
72 14.290362 2
73 14.262878 2
74 14.223543 2
75 14.179033 2
76 14.169983 2
77 14.131015 3
78 14.121514 2
79 14.113036 3
80 14.100123 1
81 14.057003 3
82 14.021054 1
83 14.004200 1
84 13.984586 7
85 13.863219 1
86 13.855362 1
87 13.819589 1
88 13.818676 2
89 13.814228 3
90 13.788925 2
91 13.786305 3
92 13.688855 5
93 13.686300 2
94 13.671357 3
95 13.644577 1
96 13.623732 2
97 13.599232 1
98 13.574055 1
99 13.545103 2
100 13.532626 1
$$
---------------------------
ROTATION FUNCTION #11 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00526559
Sigma of Scores: 7.31725
Highest Score: 36.1363
Highest Z-score: 4.93779
Lowest Score: -28.3063
Lowest Z-score: -3.86915
Normalizing the Fast Rotation Function Scores
Maximum peak of 36.1363 scaled to 100.
Mean 0.00526559 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 926 sites over 54% of top
926 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.94
2 274.2 74.3 315.1 95.6 4.72
3 269.7 67.6 322.3 92.6 4.57
#SITES = 926: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 95.596454
3 92.578509
$$
Top 926 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #11 of 32
0% 100%
|===========================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #11 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 1.33784 (3.95)
Highest Score (Z-score): 19.7696 (4.67)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 108 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 274.2 74.3 315.1 +19.77 4.67 0.0 50 95.6/ 95.6
2 1 269.9 71.6 319.6 +19.50 4.60 5.9 4 100.0/100.0
3 11 91.9 110.2 136.6 +18.99 4.47 175.5 23 83.9/ 83.9
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 19.769587 50
2 19.500077 4
3 18.994722 23
4 18.234850 7
5 18.233782 4
6 17.243663 8
7 17.233555 5
8 17.002742 30
9 16.922764 13
10 16.687419 4
11 16.545646 3
12 16.521160 21
13 16.458950 2
14 16.275437 8
15 16.217890 2
16 16.191950 4
17 16.167448 3
18 16.117766 4
19 16.072053 2
20 16.022571 10
21 16.007459 16
22 15.952386 19
23 15.941784 17
24 15.837959 1
25 15.797534 6
26 15.712957 3
27 15.655886 4
28 15.576765 16
29 15.563064 5
30 15.544801 19
31 15.542812 11
32 15.469860 10
33 15.308446 3
34 15.256769 6
35 15.152768 2
36 15.150955 2
37 15.120539 7
38 15.108939 2
39 14.872026 3
40 14.866546 5
41 14.856288 3
42 14.840333 2
43 14.759147 4
44 14.757512 4
45 14.696295 3
46 14.673744 4
47 14.653619 1
48 14.613006 3
49 14.553572 2
50 14.508787 2
51 14.392167 5
52 14.391090 1
53 14.386300 4
54 14.385907 2
55 14.354865 1
56 14.342959 3
57 14.332129 4
58 14.317033 6
59 14.295688 1
60 14.287797 9
61 14.246018 5
62 14.242889 2
63 14.233474 4
64 14.232448 1
65 14.190211 2
66 14.117544 3
67 14.067193 4
68 14.062256 2
69 14.057325 2
70 14.046109 2
71 14.017307 1
72 14.000063 1
73 13.965077 6
74 13.918622 2
75 13.908065 7
76 13.863115 2
77 13.857531 2
78 13.787476 15
79 13.769003 2
80 13.729087 1
81 13.571723 4
82 13.536296 3
83 13.470493 1
84 13.464865 1
85 13.453580 1
86 13.438981 2
87 13.438943 1
88 13.271173 1
89 13.264886 11
90 12.993649 1
91 12.981280 2
92 12.971243 2
93 12.957668 2
94 12.956344 5
95 12.925515 1
96 12.922604 1
97 12.803929 1
98 12.788438 2
99 12.784592 1
100 12.779089 1
$$
---------------------------
ROTATION FUNCTION #12 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00887404
Sigma of Scores: 7.03645
Highest Score: 26.9379
Highest Z-score: 3.82708
Lowest Score: -29.5196
Lowest Z-score: -4.1965
Normalizing the Fast Rotation Function Scores
Maximum peak of 26.9379 scaled to 100.
Mean 0.00887404 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 2799 sites over 54% of top
2799 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 145.2 53.2 328.1 100.0 3.83
2 141.4 52.8 336.0 99.3 3.80
3 272.3 113.4 140.5 97.8 3.74
#SITES = 2799: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.295560
3 97.769237
$$
Top 2799 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #12 of 32
0% 100%
|===========================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #12 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.915804 (3.95)
Highest Score (Z-score): 16.5496 (3.96)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 225 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 96 267.4 74.6 315.5 +16.55 3.96 0.0 6 82.7/ 82.7
2 33 91.9 110.2 136.6 +16.53 3.95 175.1 21 89.0/ 89.0
3 62 274.2 74.3 315.1 +16.47 3.93 6.7 31 85.7/ 85.8
#SITES = 225: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.549648 6
2 16.526472 21
3 16.469874 31
4 16.278601 34
5 16.272368 5
6 16.211074 64
7 16.109350 19
8 16.071622 7
9 16.067954 31
10 15.777916 20
11 15.759819 4
12 15.645337 19
13 15.455756 16
14 15.264340 9
15 15.137477 8
16 14.939474 6
17 14.857653 10
18 14.709547 7
19 14.682522 3
20 14.608416 6
21 14.509068 11
22 14.501977 11
23 14.446119 3
24 14.377767 3
25 14.350570 5
26 14.292251 5
27 14.271295 5
28 14.261875 3
29 14.258908 13
30 14.248727 24
31 14.229589 11
32 14.203442 6
33 14.155508 15
34 14.152203 1
35 14.104471 10
36 14.097953 4
37 14.074767 7
38 13.982734 4
39 13.900386 3
40 13.894211 20
41 13.849179 12
42 13.836035 6
43 13.821656 4
44 13.760211 2
45 13.756256 7
46 13.750698 5
47 13.718380 2
48 13.703090 2
49 13.688556 3
50 13.603323 4
51 13.571591 15
52 13.567340 3
53 13.555917 5
54 13.510632 1
55 13.464709 15
56 13.449404 3
57 13.447490 18
58 13.433921 3
59 13.424812 3
60 13.415890 3
61 13.412922 6
62 13.411037 3
63 13.401397 4
64 13.371922 7
65 13.360647 16
66 13.332198 4
67 13.328518 4
68 13.211835 2
69 13.192639 10
70 13.182122 4
71 13.176129 3
72 13.164748 4
73 13.157373 16
74 13.134466 12
75 13.100169 3
76 13.041001 2
77 13.025412 7
78 13.016909 11
79 13.010523 5
80 13.002958 4
81 12.999035 13
82 12.997853 22
83 12.994611 12
84 12.964470 2
85 12.939161 4
86 12.934019 3
87 12.899698 2
88 12.895596 2
89 12.875913 5
90 12.853826 10
91 12.820218 6
92 12.779629 2
93 12.759601 5
94 12.744490 5
95 12.705462 2
96 12.679189 5
97 12.666846 3
98 12.660604 1
99 12.631390 11
100 12.622938 12
$$
---------------------------
ROTATION FUNCTION #13 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00512003
Sigma of Scores: 7.48839
Highest Score: 35.162
Highest Z-score: 4.69485
Lowest Score: -28.7849
Lowest Z-score: -3.84462
Normalizing the Fast Rotation Function Scores
Maximum peak of 35.162 scaled to 100.
Mean 0.00512003 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1183 sites over 54% of top
1183 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.69
2 91.9 110.2 136.6 96.1 4.51
3 274.2 74.3 315.1 95.3 4.47
#SITES = 1183: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.126941
3 95.310509
$$
Top 1183 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #13 of 32
0% 100%
|===========================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #13 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 1.13685 (3.97)
Highest Score (Z-score): 19.9559 (4.74)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 115 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 91.9 110.2 136.6 +19.96 4.74 0.0 24 96.1/ 96.1
2 3 274.2 74.3 315.1 +19.53 4.64 175.5 60 95.3/ 95.3
3 4 90.9 107.3 140.7 +19.13 4.54 5.4 4 93.7/ 93.7
#SITES = 115: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 19.955891 24
2 19.525082 60
3 19.130962 4
4 19.073385 3
5 18.913344 4
6 17.684525 7
7 17.613762 28
8 17.296084 3
9 16.739817 5
10 16.645720 13
11 16.410521 6
12 16.382230 33
13 16.242093 21
14 16.047932 10
15 15.928576 10
16 15.716526 14
17 15.687106 4
18 15.655841 8
19 15.612677 4
20 15.586137 8
21 15.545281 8
22 15.446148 6
23 15.440972 5
24 15.430244 8
25 15.414176 5
26 15.397773 1
27 15.365031 7
28 15.224142 6
29 15.202124 3
30 15.198760 8
31 15.182843 3
32 15.091448 5
33 15.063983 4
34 15.046704 17
35 15.010963 3
36 14.814714 3
37 14.793466 1
38 14.754359 14
39 14.689499 6
40 14.640147 5
41 14.626491 6
42 14.580481 4
43 14.544607 3
44 14.540395 6
45 14.538983 6
46 14.523859 3
47 14.521353 6
48 14.400457 3
49 14.396208 2
50 14.395607 3
51 14.379307 4
52 14.342920 2
53 14.305368 3
54 14.234853 7
55 14.234151 2
56 14.214802 4
57 14.200221 2
58 14.195001 4
59 14.189862 6
60 14.115943 3
61 14.096999 5
62 14.050747 1
63 14.045035 8
64 13.997413 2
65 13.900980 1
66 13.874761 2
67 13.864315 3
68 13.813935 16
69 13.807772 1
70 13.796327 1
71 13.690474 3
72 13.679482 4
73 13.659315 3
74 13.618578 2
75 13.600784 2
76 13.553373 4
77 13.548111 2
78 13.525767 3
79 13.515398 1
80 13.502248 2
81 13.489646 1
82 13.455624 7
83 13.413158 4
84 13.398433 6
85 13.388311 7
86 13.343135 1
87 13.330983 7
88 13.318489 3
89 13.286325 3
90 13.284355 2
91 13.263003 1
92 13.226955 1
93 13.219863 2
94 13.218076 2
95 13.116024 1
96 13.074730 4
97 13.070967 1
98 13.030398 1
99 13.027519 2
100 12.991301 2
$$
---------------------------
ROTATION FUNCTION #14 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00937166
Sigma of Scores: 7.02875
Highest Score: 29.6854
Highest Z-score: 4.22209
Lowest Score: -28.9748
Lowest Z-score: -4.12366
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.6854 scaled to 100.
Mean 0.00937166 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1715 sites over 54% of top
1715 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.22
2 276.3 111.1 143.8 94.6 3.99
3 273.3 118.1 142.5 93.6 3.95
#SITES = 1715: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.571397
3 93.592830
$$
Top 1715 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #14 of 32
0% 100%
|=======================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #14 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.793406 (3.94)
Highest Score (Z-score): 17.3303 (4.20)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 159 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 5 276.4 112.6 149.9 +17.33 4.20 0.0 30 92.9/ 92.9
2 1 272.3 113.4 140.5 +17.30 4.19 8.7 68 100.0/100.0
3 34 91.9 110.2 136.6 +16.62 4.01 179.7 10 83.0/ 83.0
#SITES = 159: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 17.330295 30
2 17.295425 68
3 16.617617 10
4 16.496404 34
5 16.176499 12
6 16.173562 7
7 16.133587 4
8 16.068170 12
9 15.986251 14
10 15.927409 4
11 15.806963 4
12 15.750994 15
13 15.737247 3
14 15.437866 12
15 15.216551 12
16 15.211330 6
17 15.206919 10
18 14.988041 25
19 14.923822 9
20 14.899054 10
21 14.883678 7
22 14.857763 9
23 14.786490 4
24 14.681988 13
25 14.680271 5
26 14.565277 14
27 14.508459 5
28 14.474027 4
29 14.396708 4
30 14.262174 4
31 14.213343 4
32 14.185085 3
33 14.177047 6
34 14.076308 1
35 14.041751 2
36 14.004782 3
37 13.962007 6
38 13.949537 6
39 13.915116 6
40 13.898310 12
41 13.875992 5
42 13.810695 11
43 13.699402 7
44 13.692703 6
45 13.675544 6
46 13.665065 2
47 13.615528 5
48 13.602392 2
49 13.587368 2
50 13.574819 10
51 13.566719 3
52 13.564396 3
53 13.518231 5
54 13.483042 4
55 13.467924 2
56 13.461996 10
57 13.451781 3
58 13.446313 5
59 13.445162 11
60 13.354576 2
61 13.314983 1
62 13.306142 3
63 13.282563 2
64 13.264998 4
65 13.240969 2
66 13.207543 3
67 13.165498 1
68 13.135796 5
69 13.132141 7
70 13.131772 3
71 13.057806 7
72 13.052775 4
73 13.047135 5
74 12.997162 3
75 12.995455 2
76 12.945044 4
77 12.918448 3
78 12.879340 2
79 12.857698 17
80 12.835157 14
81 12.808902 3
82 12.797698 2
83 12.782950 4
84 12.766834 7
85 12.757112 3
86 12.709389 5
87 12.679393 1
88 12.654952 1
89 12.622193 16
90 12.551906 5
91 12.529568 2
92 12.526058 7
93 12.520129 5
94 12.467871 1
95 12.412165 3
96 12.403458 1
97 12.374779 4
98 12.303497 3
99 12.233864 5
100 12.207949 2
$$
---------------------------
ROTATION FUNCTION #15 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00772073
Sigma of Scores: 7.21949
Highest Score: 31.6218
Highest Z-score: 4.37899
Lowest Score: -27.2306
Lowest Z-score: -3.77289
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.6218 scaled to 100.
Mean 0.00772073 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1748 sites over 54% of top
1748 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 167.6 173.0 220.5 100.0 4.38
2 202.1 172.1 256.5 96.6 4.23
3 91.9 110.2 136.6 96.6 4.23
#SITES = 1748: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.561531
3 96.554763
$$
Top 1748 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #15 of 32
0% 100%
|========================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #15 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.38034 (3.96)
Highest Score (Z-score): 18.1868 (4.50)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 125 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 3 91.9 110.2 136.6 +18.19 4.50 0.0 27 96.6/ 96.6
2 14 274.2 74.3 315.1 +18.17 4.49 175.5 48 93.4/ 93.4
3 22 291.4 10.5 120.2 +17.57 4.34 175.6 7 91.2/ 91.2
#SITES = 125: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.186777 27
2 18.174513 48
3 17.570971 7
4 17.284915 5
5 17.271222 4
6 16.883704 20
7 16.612567 32
8 16.319780 16
9 16.112367 7
10 15.904665 3
11 15.727868 28
12 15.692032 5
13 15.667731 18
14 15.664558 6
15 15.595815 5
16 15.522686 11
17 15.504137 20
18 15.454294 27
19 15.103990 7
20 15.076488 18
21 14.913404 29
22 14.892706 6
23 14.845570 11
24 14.818696 6
25 14.782420 8
26 14.658015 6
27 14.447731 10
28 14.411306 5
29 14.278707 4
30 14.275874 3
31 14.232243 3
32 14.109282 2
33 14.094096 6
34 14.052979 5
35 14.039201 3
36 14.023769 10
37 13.998914 12
38 13.860959 10
39 13.829007 11
40 13.777076 12
41 13.770876 5
42 13.736489 3
43 13.713079 4
44 13.689338 7
45 13.669956 3
46 13.625950 4
47 13.620135 30
48 13.544097 18
49 13.517270 3
50 13.450016 7
51 13.416644 13
52 13.391477 2
53 13.324245 2
54 13.242806 3
55 13.221458 2
56 13.190513 6
57 13.176704 11
58 13.163658 9
59 13.154121 2
60 13.135076 3
61 13.115152 2
62 13.108574 4
63 13.059984 4
64 13.046049 5
65 13.041209 2
66 13.026517 3
67 12.929384 8
68 12.829680 2
69 12.755000 3
70 12.708504 10
71 12.697669 2
72 12.695711 1
73 12.663036 2
74 12.652751 2
75 12.598856 3
76 12.581235 2
77 12.558452 4
78 12.513088 3
79 12.495959 9
80 12.440180 2
81 12.418869 3
82 12.399194 2
83 12.386497 4
84 12.376763 2
85 12.373664 2
86 12.318205 4
87 12.285726 2
88 12.279346 2
89 12.231691 4
90 12.228015 4
91 12.225478 1
92 12.211447 1
93 12.186941 6
94 12.180795 3
95 12.150066 4
96 12.128259 3
97 12.072073 1
98 12.054903 2
99 12.031277 2
100 11.992649 4
$$
---------------------------
ROTATION FUNCTION #16 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0088154
Sigma of Scores: 7.17513
Highest Score: 28.374
Highest Z-score: 3.95327
Lowest Score: -27.9816
Lowest Z-score: -3.90104
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.374 scaled to 100.
Mean 0.0088154 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 2407 sites over 54% of top
2407 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 3.95
2 4.7 31.7 275.8 99.0 3.91
3 269.9 71.6 319.6 97.5 3.86
#SITES = 2407: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.012175
3 97.541485
$$
Top 2407 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #16 of 32
0% 100%
|============================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #16 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.320716 (4.04)
Highest Score (Z-score): 16.825 (4.08)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 201 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 30 274.2 74.3 315.1 +16.82 4.08 0.0 22 89.7/ 89.7
2 3 269.9 71.6 319.6 +16.69 4.05 5.9 4 97.5/ 97.5
3 1 272.3 113.4 140.5 +16.33 3.96 174.7 55 100.0/100.0
#SITES = 201: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.824965 22
2 16.686094 4
3 16.329110 55
4 16.264550 21
5 16.249021 23
6 16.224910 31
7 15.827259 18
8 15.782249 3
9 15.738794 13
10 15.676925 20
11 15.659634 15
12 15.636116 7
13 15.600391 16
14 15.547368 47
15 15.482123 4
16 15.454176 17
17 15.380341 7
18 15.105207 8
19 15.063163 17
20 15.053278 3
21 14.850642 3
22 14.836489 6
23 14.827816 12
24 14.815827 8
25 14.811270 29
26 14.791239 4
27 14.679256 5
28 14.676968 16
29 14.668492 3
30 14.617364 4
31 14.480789 6
32 14.472201 5
33 14.398657 6
34 14.387027 8
35 14.372620 5
36 14.294358 28
37 14.223362 3
38 14.135755 5
39 14.080697 18
40 14.028440 11
41 14.018892 18
42 13.986823 3
43 13.894062 5
44 13.893483 23
45 13.885664 10
46 13.848428 3
47 13.813515 5
48 13.797408 36
49 13.758052 6
50 13.702285 2
51 13.637146 4
52 13.612843 1
53 13.571775 8
54 13.524218 17
55 13.518932 2
56 13.517256 3
57 13.516031 4
58 13.442752 8
59 13.315465 9
60 13.253574 6
61 13.183381 10
62 13.161079 15
63 13.135410 5
64 13.126576 2
65 13.116965 2
66 13.094375 5
67 13.041491 15
68 13.032200 3
69 13.016210 11
70 12.971438 3
71 12.967830 1
72 12.942461 6
73 12.933614 2
74 12.926416 6
75 12.915481 1
76 12.887651 4
77 12.851696 3
78 12.847830 1
79 12.828575 6
80 12.775033 2
81 12.771185 5
82 12.754288 2
83 12.750933 17
84 12.741568 6
85 12.693262 3
86 12.680963 2
87 12.634380 2
88 12.584713 4
89 12.574254 5
90 12.573685 1
91 12.564458 3
92 12.548494 2
93 12.474023 5
94 12.464439 2
95 12.428447 1
96 12.417022 4
97 12.414110 6
98 12.405113 2
99 12.380106 6
100 12.374819 2
$$
---------------------------
ROTATION FUNCTION #17 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00812351
Sigma of Scores: 7.09394
Highest Score: 33.0135
Highest Z-score: 4.65262
Lowest Score: -26.398
Lowest Z-score: -3.72234
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.0135 scaled to 100.
Mean 0.00812351 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1250 sites over 54% of top
1250 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 90.8 112.6 141.7 100.0 4.65
2 94.8 110.2 145.0 99.9 4.65
3 269.9 71.6 319.6 99.7 4.64
#SITES = 1250: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.897193
3 99.656003
$$
Top 1250 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #17 of 32
0% 100%
|========================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #17 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.583467 (3.96)
Highest Score (Z-score): 18.6629 (4.57)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 120 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 94.8 110.2 145.0 +18.66 4.57 0.0 3 99.9/100.0
2 5 91.9 110.2 136.6 +18.56 4.54 7.8 24 96.5/ 96.5
3 9 274.2 74.3 315.1 +18.35 4.49 175.5 16 93.8/ 93.8
#SITES = 120: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.662872 3
2 18.557240 24
3 18.353313 16
4 18.272674 7
5 18.216601 3
6 18.198192 40
7 17.556549 19
8 17.037005 25
9 16.914377 8
10 16.609660 13
11 16.595841 6
12 16.576218 8
13 16.391652 22
14 16.321741 32
15 16.136987 10
16 15.558702 3
17 15.555504 7
18 15.408107 2
19 15.396518 12
20 15.151650 9
21 15.017823 5
22 14.973984 6
23 14.750021 10
24 14.724145 7
25 14.631044 5
26 14.598235 5
27 14.520394 7
28 14.502814 20
29 14.498003 7
30 14.395798 2
31 14.315958 13
32 14.286567 12
33 14.285979 9
34 14.279051 4
35 14.245122 5
36 14.187366 5
37 14.122098 14
38 14.050725 4
39 13.960209 2
40 13.951334 2
41 13.865511 3
42 13.794373 5
43 13.774911 4
44 13.720355 2
45 13.658409 3
46 13.657722 5
47 13.657531 3
48 13.566363 3
49 13.549912 2
50 13.487120 10
51 13.482934 2
52 13.460174 7
53 13.428739 3
54 13.414025 1
55 13.404386 2
56 13.374874 3
57 13.361988 3
58 13.352456 4
59 13.305060 7
60 13.301660 3
61 13.286090 2
62 13.266056 2
63 13.261575 3
64 13.241176 4
65 13.179072 5
66 13.138096 4
67 13.137579 4
68 13.133677 3
69 13.080065 3
70 13.066645 2
71 13.057993 3
72 12.987135 3
73 12.965012 1
74 12.896541 1
75 12.844689 4
76 12.840108 2
77 12.822427 1
78 12.812920 2
79 12.783928 1
80 12.761099 5
81 12.748491 4
82 12.587138 4
83 12.577450 3
84 12.564875 2
85 12.545072 1
86 12.522538 1
87 12.475285 3
88 12.453804 1
89 12.383073 2
90 12.374035 2
91 12.355494 5
92 12.354459 1
93 12.347825 4
94 12.295557 2
95 12.283518 3
96 12.264706 1
97 12.253123 2
98 12.224971 4
99 12.222335 1
100 12.135678 6
$$
---------------------------
ROTATION FUNCTION #18 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00969386
Sigma of Scores: 7.00759
Highest Score: 29.3479
Highest Z-score: 4.18663
Lowest Score: -27.4128
Lowest Z-score: -3.91326
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.3479 scaled to 100.
Mean 0.00969386 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1995 sites over 54% of top
1995 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.19
2 274.2 74.3 315.1 94.8 3.97
3 164.1 172.6 211.8 93.6 3.92
#SITES = 1995: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.828586
3 93.619465
$$
Top 1995 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #18 of 32
0% 100%
|===============================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #18 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): 0.255453 (3.97)
Highest Score (Z-score): 17.7869 (4.42)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 150 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 274.2 74.3 315.1 +17.79 4.42 0.0 12 94.8/ 94.8
2 4 91.9 110.2 136.6 +17.68 4.39 175.5 26 93.3/ 93.3
3 1 269.9 71.6 319.6 +17.56 4.36 5.9 3 100.0/100.0
#SITES = 150: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 17.786883 12
2 17.682335 26
3 17.559066 3
4 17.390830 48
5 16.494030 7
6 16.366915 4
7 16.340100 7
8 15.970416 20
9 15.832285 3
10 15.512730 31
11 15.412326 52
12 15.345387 7
13 15.279368 18
14 15.136888 5
15 15.003537 10
16 14.932683 8
17 14.846222 4
18 14.730990 13
19 14.699876 13
20 14.619954 6
21 14.458116 18
22 14.450369 7
23 14.277586 8
24 14.266747 22
25 14.191404 6
26 14.136570 10
27 14.092178 7
28 14.059187 3
29 14.054455 6
30 14.045981 3
31 14.039245 12
32 13.942612 12
33 13.878981 4
34 13.867026 10
35 13.776492 5
36 13.716179 11
37 13.688094 2
38 13.679713 3
39 13.675120 3
40 13.628789 6
41 13.618278 3
42 13.582700 5
43 13.570160 1
44 13.520273 2
45 13.509766 3
46 13.501832 6
47 13.395153 6
48 13.393727 20
49 13.241798 3
50 13.221698 3
51 13.135157 3
52 13.131837 3
53 13.102175 2
54 13.091973 3
55 13.067008 3
56 13.022555 8
57 12.985803 3
58 12.984059 6
59 12.981969 3
60 12.964602 1
61 12.925919 6
62 12.904148 7
63 12.876423 2
64 12.864385 1
65 12.833889 9
66 12.788752 1
67 12.787495 17
68 12.726548 11
69 12.701636 8
70 12.699326 3
71 12.694732 2
72 12.692066 3
73 12.626011 6
74 12.625127 3
75 12.624519 13
76 12.596378 7
77 12.596340 9
78 12.586339 8
79 12.579825 5
80 12.578510 5
81 12.564542 3
82 12.524711 2
83 12.523884 2
84 12.496371 3
85 12.442806 1
86 12.414326 4
87 12.361212 4
88 12.312333 2
89 12.306174 3
90 12.294766 1
91 12.284905 1
92 12.246461 4
93 12.246283 2
94 12.238058 1
95 12.217649 4
96 12.216945 2
97 12.199397 4
98 12.181106 4
99 12.141900 1
100 12.105631 3
$$
---------------------------
ROTATION FUNCTION #19 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00583629
Sigma of Scores: 7.13226
Highest Score: 33.5952
Highest Z-score: 4.7095
Lowest Score: -26.3128
Lowest Z-score: -3.69008
Normalizing the Fast Rotation Function Scores
Maximum peak of 33.5952 scaled to 100.
Mean 0.00583629 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1155 sites over 54% of top
1155 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 167.6 173.0 220.5 100.0 4.71
2 164.1 172.6 211.8 98.7 4.65
3 202.1 172.1 256.5 98.2 4.63
#SITES = 1155: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.702545
3 98.232921
$$
Top 1155 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #19 of 32
0% 100%
|==========================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #19 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.260958 (3.97)
Highest Score (Z-score): 16.8428 (4.31)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 132 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 54 274.2 74.3 315.1 +16.84 4.31 0.0 33 80.5/ 80.5
2 107 91.9 110.2 136.6 +16.17 4.14 175.5 14 75.9/ 75.9
3 3 202.1 172.1 256.5 +15.99 4.10 103.2 34 98.2/100.0
#SITES = 132: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.842837 33
2 16.171995 14
3 15.989752 34
4 15.895936 4
5 15.468811 15
6 15.428038 43
7 15.294921 6
8 15.004390 4
9 14.943837 6
10 14.907847 6
11 14.877115 5
12 14.813564 28
13 14.787869 30
14 14.726864 7
15 14.635222 16
16 14.625190 4
17 14.504525 22
18 14.441652 8
19 14.436275 26
20 14.353825 3
21 14.276060 3
22 14.248838 9
23 14.221987 13
24 14.181282 3
25 14.146179 3
26 14.036641 4
27 13.991710 12
28 13.983938 5
29 13.934521 4
30 13.908640 3
31 13.885250 3
32 13.727136 3
33 13.668735 1
34 13.661198 21
35 13.654631 4
36 13.622352 10
37 13.532953 6
38 13.468373 3
39 13.452045 4
40 13.368184 6
41 13.310459 21
42 13.282334 5
43 13.237580 8
44 13.215317 6
45 13.212913 3
46 13.199641 6
47 13.194194 6
48 13.102207 17
49 13.080631 3
50 13.065062 2
51 12.941548 16
52 12.805439 6
53 12.795040 2
54 12.785922 6
55 12.762284 4
56 12.720394 2
57 12.704923 7
58 12.624481 3
59 12.590060 6
60 12.578816 3
61 12.547020 5
62 12.502740 5
63 12.498124 2
64 12.494502 6
65 12.420884 3
66 12.374908 6
67 12.362927 2
68 12.344939 3
69 12.036371 13
70 12.014217 7
71 12.002735 4
72 11.967170 3
73 11.922006 1
74 11.787511 5
75 11.780205 7
76 11.765686 2
77 11.708945 3
78 11.603033 2
79 11.599009 3
80 11.514695 3
81 11.502504 2
82 11.485544 2
83 11.466066 3
84 11.415966 1
85 11.402935 3
86 11.395594 1
87 11.369579 7
88 11.355502 2
89 11.343303 6
90 11.330179 2
91 11.279506 3
92 11.260701 2
93 11.248548 6
94 11.224083 2
95 11.222372 3
96 11.160046 4
97 11.132810 1
98 11.129826 4
99 11.124593 2
100 11.091594 2
$$
---------------------------
ROTATION FUNCTION #20 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00841114
Sigma of Scores: 7.32649
Highest Score: 30.0224
Highest Z-score: 4.09663
Lowest Score: -28.6351
Lowest Z-score: -3.90958
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.0224 scaled to 100.
Mean 0.00841114 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 2074 sites over 54% of top
2074 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.10
2 91.9 110.2 136.6 96.8 3.97
3 270.9 117.5 134.7 95.5 3.91
#SITES = 2074: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.818954
3 95.476133
$$
Top 2074 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #20 of 32
0% 100%
|==================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #20 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.301677 (4.13)
Highest Score (Z-score): 17.8918 (4.41)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 152 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 91.9 110.2 136.6 +17.89 4.41 0.0 27 96.8/ 96.8
2 6 90.9 107.3 140.7 +17.01 4.19 5.4 4 94.1/ 94.1
3 25 94.8 110.2 145.0 +16.62 4.10 7.8 2 88.9/ 91.3
#SITES = 152: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 17.891795 27
2 17.007779 4
3 16.617081 2
4 16.331281 44
5 15.855269 8
6 15.760457 44
7 15.756915 5
8 15.496052 3
9 15.275616 3
10 15.237558 16
11 15.128267 7
12 15.052819 14
13 14.976468 6
14 14.975140 12
15 14.971782 21
16 14.920560 3
17 14.836035 8
18 14.812648 22
19 14.654403 6
20 14.488134 20
21 14.268330 11
22 14.173545 9
23 14.155832 6
24 14.138762 6
25 14.128604 4
26 14.099402 6
27 14.084261 5
28 14.068031 8
29 14.043825 4
30 14.043527 23
31 14.034246 4
32 13.932345 10
33 13.917082 8
34 13.838288 12
35 13.834062 11
36 13.779209 4
37 13.773782 4
38 13.713856 4
39 13.671663 11
40 13.661275 3
41 13.617249 10
42 13.550011 1
43 13.519205 14
44 13.492678 6
45 13.435912 2
46 13.404906 8
47 13.402130 4
48 13.391647 12
49 13.391241 11
50 13.386888 3
51 13.346511 3
52 13.286022 6
53 13.186732 11
54 13.147163 12
55 13.114436 11
56 13.111079 5
57 13.073902 1
58 13.067336 3
59 13.039391 4
60 13.029568 2
61 13.016439 11
62 13.000251 5
63 12.958356 2
64 12.923123 4
65 12.848348 3
66 12.813111 7
67 12.804780 4
68 12.797090 2
69 12.767827 2
70 12.765068 8
71 12.744140 3
72 12.736250 3
73 12.728852 5
74 12.682160 5
75 12.677503 6
76 12.642687 3
77 12.632185 2
78 12.623185 5
79 12.555398 3
80 12.550668 2
81 12.542722 2
82 12.505329 2
83 12.466438 6
84 12.461777 3
85 12.455580 4
86 12.409834 13
87 12.373516 5
88 12.369578 3
89 12.353947 2
90 12.345617 1
91 12.322587 7
92 12.312660 2
93 12.309873 6
94 12.285220 7
95 12.238203 2
96 12.231162 4
97 12.204834 3
98 12.150918 6
99 12.144644 2
100 12.126541 2
$$
---------------------------
ROTATION FUNCTION #21 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00575572
Sigma of Scores: 7.05168
Highest Score: 28.135
Highest Z-score: 3.98902
Lowest Score: -26.53
Lowest Z-score: -3.76304
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.135 scaled to 100.
Mean 0.00575572 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 2159 sites over 54% of top
2159 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 145.2 53.2 328.1 100.0 3.99
2 141.4 52.8 336.0 99.1 3.95
3 146.7 54.0 329.1 97.9 3.91
#SITES = 2159: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.113778
3 97.904753
$$
Top 2159 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #21 of 32
0% 100%
|====================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #21 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.834416 (3.98)
Highest Score (Z-score): 15.4923 (4.10)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 204 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 45 100.4 66.8 131.8 +15.49 4.10 0.0 22 85.1/ 86.5
2 17 276.4 112.6 149.9 +15.25 4.04 176.5 37 90.5/ 92.1
3 4 272.3 113.4 140.5 +14.92 3.96 172.6 45 95.4/ 95.4
#SITES = 204: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 15.492288 22
2 15.245390 37
3 14.917819 45
4 14.622877 10
5 14.304401 18
6 14.013026 17
7 13.891821 6
8 13.788216 5
9 13.755857 14
10 13.694970 18
11 13.636376 8
12 13.628373 17
13 13.608040 15
14 13.483840 4
15 13.245958 3
16 13.102769 9
17 13.091151 4
18 13.057430 5
19 13.025552 10
20 13.001916 20
21 12.921657 10
22 12.907245 44
23 12.838908 4
24 12.814153 1
25 12.813036 6
26 12.805147 11
27 12.764125 3
28 12.753539 8
29 12.731670 4
30 12.691059 6
31 12.685402 3
32 12.684079 4
33 12.671950 29
34 12.658457 3
35 12.632571 7
36 12.624482 15
37 12.615364 12
38 12.570252 10
39 12.560179 6
40 12.521420 8
41 12.517796 4
42 12.485692 4
43 12.421094 8
44 12.417761 2
45 12.400903 13
46 12.391727 12
47 12.378143 4
48 12.372670 3
49 12.356188 3
50 12.323758 2
51 12.323655 3
52 12.196753 19
53 12.173123 1
54 12.140031 12
55 12.116262 6
56 12.095138 4
57 12.065119 20
58 12.063786 3
59 12.049990 4
60 12.044842 3
61 12.040313 10
62 12.025794 4
63 12.016781 14
64 11.962508 3
65 11.881532 5
66 11.847879 5
67 11.782874 6
68 11.770771 2
69 11.723266 2
70 11.698176 6
71 11.685517 3
72 11.676017 4
73 11.660583 8
74 11.648453 5
75 11.647552 9
76 11.644791 2
77 11.534429 4
78 11.473721 1
79 11.398647 1
80 11.356871 1
81 11.330551 5
82 11.290319 2
83 11.287848 6
84 11.261586 1
85 11.239796 8
86 11.238503 10
87 11.231493 13
88 11.231279 4
89 11.223903 4
90 11.218225 1
91 11.192199 2
92 11.132040 11
93 11.131641 2
94 11.131109 3
95 11.126084 1
96 11.105554 2
97 11.013858 8
98 10.995734 4
99 10.977839 4
100 10.972811 5
$$
---------------------------
ROTATION FUNCTION #22 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00571269
Sigma of Scores: 7.17048
Highest Score: 34.2376
Highest Z-score: 4.774
Lowest Score: -26.9339
Lowest Z-score: -3.75702
Normalizing the Fast Rotation Function Scores
Maximum peak of 34.2376 scaled to 100.
Mean 0.00571269 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 843 sites over 54% of top
843 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 4.77
2 273.3 118.1 142.5 92.7 4.43
3 272.4 115.1 146.5 92.7 4.43
#SITES = 843: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 92.714266
3 92.706772
$$
Top 843 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #22 of 32
0% 100%
|======================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #22 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -1.30825 (3.97)
Highest Score (Z-score): 16.2652 (4.43)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 111 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 272.3 113.4 140.5 +16.27 4.43 0.0 59 100.0/100.0
2 3 272.4 115.1 146.5 +15.87 4.33 6.2 28 92.7/ 92.7
3 134 100.4 66.8 131.8 +15.11 4.14 172.6 18 70.2/ 71.7
#SITES = 111: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.265205 59
2 15.871774 28
3 15.113630 18
4 14.557248 8
5 13.994812 27
6 13.739940 8
7 13.724701 13
8 13.720767 5
9 13.612148 8
10 13.574581 4
11 13.326455 12
12 13.277235 2
13 13.083909 4
14 12.836319 6
15 12.728851 6
16 12.675361 5
17 12.652353 4
18 12.642730 2
19 12.627879 1
20 12.583708 2
21 12.550523 6
22 12.550002 3
23 12.546984 10
24 12.539744 11
25 12.517212 5
26 12.490329 2
27 12.343549 4
28 12.308256 2
29 12.281513 2
30 12.243038 1
31 12.239778 1
32 12.227385 16
33 12.210414 18
34 12.156944 5
35 12.063656 2
36 12.023877 2
37 11.998032 2
38 11.956572 5
39 11.951078 2
40 11.868647 2
41 11.865211 6
42 11.832166 2
43 11.820303 8
44 11.809829 6
45 11.786059 15
46 11.752076 6
47 11.675361 2
48 11.631441 2
49 11.606507 8
50 11.464377 1
51 11.394735 6
52 11.385544 5
53 11.325886 3
54 11.276722 2
55 11.214746 2
56 11.172154 2
57 11.159504 3
58 11.137570 3
59 11.134737 1
60 11.094516 1
61 11.056171 3
62 11.046961 2
63 10.972412 2
64 10.963714 4
65 10.896637 3
66 10.764735 1
67 10.667264 4
68 10.655757 2
69 10.641931 1
70 10.596923 3
71 10.566607 2
72 10.506180 3
73 10.449567 7
74 10.434870 2
75 10.334692 2
76 10.309959 1
77 10.304053 1
78 10.254147 2
79 10.249395 4
80 10.231706 1
81 10.228436 3
82 10.158719 2
83 10.140221 2
84 10.113332 3
85 10.001374 1
86 9.930796 1
87 9.925311 1
88 9.875602 5
89 9.846139 3
90 9.788186 2
91 9.755716 1
92 9.691779 4
93 9.669349 1
94 9.620523 2
95 9.619735 1
96 9.593737 3
97 9.576663 4
98 9.496556 2
99 9.494209 1
100 9.485317 3
$$
---------------------------
ROTATION FUNCTION #23 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0098672
Sigma of Scores: 6.67461
Highest Score: 27.5099
Highest Z-score: 4.1201
Lowest Score: -24.8758
Lowest Z-score: -3.72841
Normalizing the Fast Rotation Function Scores
Maximum peak of 27.5099 scaled to 100.
Mean 0.0098672 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1943 sites over 54% of top
1943 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 164.1 172.6 211.8 100.0 4.12
2 167.6 173.0 220.5 99.6 4.10
3 202.1 172.1 256.5 99.4 4.10
#SITES = 1943: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.623797
3 99.421894
$$
Top 1943 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #23 of 32
0% 100%
|==============================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #23 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.283445 (3.78)
Highest Score (Z-score): 15.7547 (4.24)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 188 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 34 271.3 72.5 312.5 +15.75 4.24 0.0 42 87.6/ 87.6
2 19 269.9 71.6 319.6 +15.08 4.06 6.9 7 90.4/ 90.4
3 75 91.9 110.2 136.6 +15.06 4.06 177.3 17 80.7/ 80.7
#SITES = 188: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 15.754732 42
2 15.076009 7
3 15.064225 17
4 14.619219 15
5 14.589686 4
6 14.588105 11
7 14.418162 19
8 14.388557 22
9 14.294740 25
10 14.193361 8
11 13.952476 54
12 13.834943 14
13 13.770882 5
14 13.682179 8
15 13.666859 5
16 13.645806 6
17 13.533578 15
18 13.488518 34
19 13.380304 6
20 13.373414 4
21 13.337472 2
22 13.316458 16
23 13.312536 7
24 13.306438 4
25 13.296166 10
26 13.219701 23
27 13.187866 5
28 13.169636 11
29 13.077142 8
30 13.060647 18
31 13.049295 3
32 13.030209 4
33 12.977253 3
34 12.943688 9
35 12.940187 10
36 12.874993 4
37 12.870336 16
38 12.867054 3
39 12.854359 2
40 12.787643 6
41 12.776718 12
42 12.701172 13
43 12.645978 12
44 12.613182 24
45 12.581018 4
46 12.534934 4
47 12.460848 4
48 12.401194 2
49 12.369431 7
50 12.364726 10
51 12.341207 8
52 12.337198 6
53 12.304897 2
54 12.282975 10
55 12.274364 5
56 12.232301 7
57 12.222210 2
58 12.177676 10
59 12.160298 3
60 12.155440 3
61 12.147290 8
62 12.085000 2
63 12.078547 3
64 12.074449 4
65 12.074279 3
66 12.068147 5
67 12.053122 1
68 12.043182 3
69 12.039719 5
70 12.018395 3
71 11.993704 3
72 11.993655 4
73 11.993391 3
74 11.961905 13
75 11.896555 3
76 11.869574 4
77 11.840007 8
78 11.818853 5
79 11.802658 4
80 11.784090 10
81 11.782879 20
82 11.782086 13
83 11.773469 2
84 11.722917 4
85 11.699651 2
86 11.696769 6
87 11.632128 6
88 11.600771 2
89 11.600312 2
90 11.586052 2
91 11.523343 1
92 11.508258 9
93 11.486039 1
94 11.476129 15
95 11.463899 4
96 11.462211 6
97 11.418347 17
98 11.412704 2
99 11.412381 1
100 11.402423 9
$$
---------------------------
ROTATION FUNCTION #24 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00887744
Sigma of Scores: 6.95694
Highest Score: 26.5121
Highest Z-score: 3.8096
Lowest Score: -26.3292
Lowest Z-score: -3.78587
Normalizing the Fast Rotation Function Scores
Maximum peak of 26.5121 scaled to 100.
Mean 0.00887744 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 2994 sites over 54% of top
2994 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 272.3 113.4 140.5 100.0 3.81
2 275.2 115.1 138.1 97.6 3.72
3 164.1 172.6 211.8 97.5 3.71
#SITES = 2994: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.609980
3 97.474327
$$
Top 2994 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #24 of 32
0% 100%
|===============================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #24 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -1.44649 (3.98)
Highest Score (Z-score): 14.7154 (4.06)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 232 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 275.2 115.1 138.1 +14.72 4.06 0.0 68 97.6/100.0
2 51 275.2 74.5 129.5 +14.71 4.06 41.5 17 87.9/ 88.3
3 14 91.9 110.2 136.6 +14.68 4.05 177.3 51 93.5/ 93.5
#SITES = 232: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 14.715445 68
2 14.708009 17
3 14.679987 51
4 14.513339 10
5 14.490331 26
6 14.334258 24
7 14.069769 31
8 13.971651 43
9 13.756254 4
10 13.510456 6
11 13.502950 11
12 13.464057 5
13 13.356486 5
14 13.254326 12
15 13.226532 8
16 13.205052 18
17 13.088817 25
18 13.075805 3
19 13.046448 5
20 13.036024 37
21 12.906355 5
22 12.768437 5
23 12.767973 6
24 12.750822 6
25 12.732111 6
26 12.401901 6
27 12.372088 4
28 12.359587 6
29 12.282009 14
30 12.268667 5
31 12.237246 17
32 12.147919 14
33 12.097744 10
34 12.075021 11
35 12.061419 11
36 12.040022 4
37 11.978769 10
38 11.917189 13
39 11.850714 9
40 11.782864 3
41 11.731159 3
42 11.715325 15
43 11.677333 16
44 11.625932 3
45 11.580914 4
46 11.575300 7
47 11.564448 5
48 11.524608 9
49 11.515665 7
50 11.453425 11
51 11.450025 4
52 11.448491 5
53 11.445173 6
54 11.432829 2
55 11.383541 1
56 11.341177 9
57 11.327198 10
58 11.324267 11
59 11.302239 6
60 11.228985 11
61 11.220113 17
62 11.209571 13
63 11.189774 7
64 11.178382 8
65 11.161634 8
66 11.160367 14
67 11.146935 2
68 11.145424 6
69 11.142074 5
70 11.052638 4
71 11.051513 3
72 11.043658 4
73 11.023257 3
74 11.007460 14
75 11.001378 19
76 10.999516 5
77 10.915463 1
78 10.907420 6
79 10.892216 3
80 10.860019 4
81 10.847759 6
82 10.832639 2
83 10.828262 5
84 10.810144 4
85 10.803379 9
86 10.730520 16
87 10.718705 4
88 10.718303 7
89 10.715022 5
90 10.711212 7
91 10.666521 4
92 10.654133 8
93 10.607068 19
94 10.593967 3
95 10.592537 3
96 10.542622 3
97 10.528766 4
98 10.521130 6
99 10.510514 5
100 10.509728 3
$$
---------------------------
ROTATION FUNCTION #25 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00998782
Sigma of Scores: 6.6346
Highest Score: 28.656
Highest Z-score: 4.31767
Lowest Score: -24.6534
Lowest Z-score: -3.7174
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.656 scaled to 100.
Mean 0.00998782 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1596 sites over 54% of top
1596 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 167.6 173.0 220.5 100.0 4.32
2 202.1 172.1 256.5 98.6 4.26
3 164.1 172.6 211.8 97.5 4.21
#SITES = 1596: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.648222
3 97.543700
$$
Top 1596 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #25 of 32
0% 100%
|===================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #25 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -0.860865 (3.82)
Highest Score (Z-score): 15.6384 (4.32)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 159 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 4 272.3 113.4 140.5 +15.64 4.32 0.0 60 97.2/ 97.2
2 60 276.4 112.6 149.9 +14.69 4.07 8.7 30 81.3/ 84.5
3 91 276.4 74.1 138.1 +14.67 4.07 39.6 12 78.0/ 78.1
#SITES = 159: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 15.638399 60
2 14.689375 30
3 14.671720 12
4 14.592433 16
5 14.494945 34
6 14.320262 20
7 14.248463 15
8 14.136624 11
9 13.967724 7
10 13.912768 11
11 13.892021 3
12 13.863301 25
13 13.741560 4
14 13.740557 13
15 13.524321 6
16 13.515478 6
17 13.452993 20
18 13.439386 3
19 13.400870 4
20 13.327068 5
21 13.237106 3
22 13.230393 12
23 13.151862 2
24 13.112328 6
25 13.046687 5
26 13.042494 7
27 13.015176 4
28 12.895769 3
29 12.732227 3
30 12.704294 21
31 12.645263 3
32 12.491285 4
33 12.476655 5
34 12.439883 14
35 12.425704 4
36 12.375081 3
37 12.361495 4
38 12.323200 6
39 12.299546 12
40 12.269938 26
41 12.245909 3
42 12.244450 8
43 12.156565 2
44 12.113324 10
45 12.089918 2
46 12.033781 10
47 11.938166 9
48 11.923599 3
49 11.816000 1
50 11.805621 3
51 11.800958 3
52 11.787098 7
53 11.775134 1
54 11.750060 5
55 11.710332 8
56 11.693357 2
57 11.581911 6
58 11.570099 8
59 11.557947 19
60 11.501566 9
61 11.495653 3
62 11.461454 4
63 11.449075 4
64 11.407718 14
65 11.363738 17
66 11.184418 2
67 11.140234 2
68 11.122074 7
69 11.116297 6
70 11.107969 4
71 11.077369 1
72 11.022427 4
73 10.972294 1
74 10.914265 6
75 10.876197 6
76 10.860975 1
77 10.819109 3
78 10.815281 1
79 10.808788 2
80 10.799322 5
81 10.793216 2
82 10.771436 4
83 10.756623 6
84 10.710639 3
85 10.695479 2
86 10.656690 3
87 10.652089 2
88 10.647310 7
89 10.643284 1
90 10.638503 4
91 10.631249 2
92 10.620603 1
93 10.619636 5
94 10.578301 3
95 10.571337 3
96 10.499182 4
97 10.487892 2
98 10.459237 10
99 10.453206 3
100 10.448137 4
$$
---------------------------
ROTATION FUNCTION #26 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00828868
Sigma of Scores: 7.04922
Highest Score: 28.0874
Highest Z-score: 3.98329
Lowest Score: -25.4542
Lowest Z-score: -3.6121
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.0874 scaled to 100.
Mean 0.00828868 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 2276 sites over 54% of top
2276 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 91.9 110.2 136.6 100.0 3.98
2 164.1 172.6 211.8 98.9 3.94
3 145.2 53.2 328.1 98.9 3.94
#SITES = 2276: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 98.909205
3 98.898846
$$
Top 2276 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #26 of 32
0% 100%
|========================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #26 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -1.47835 (4.02)
Highest Score (Z-score): 16.2844 (4.41)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 163 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 91.9 110.2 136.6 +16.28 4.41 0.0 33 100.0/100.0
2 17 92.7 113.1 132.4 +14.59 3.99 5.4 3 93.2/ 93.2
3 30 275.2 115.1 138.1 +14.41 3.95 177.3 42 90.1/ 93.7
#SITES = 163: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.284374 33
2 14.587521 3
3 14.414420 42
4 14.340823 7
5 14.333550 4
6 14.092549 32
7 14.088677 8
8 14.088622 16
9 13.745232 22
10 13.725953 12
11 13.657019 28
12 13.563667 7
13 13.524000 11
14 13.340791 7
15 13.339987 5
16 13.258105 17
17 13.158666 4
18 13.134151 21
19 13.091982 6
20 12.909391 5
21 12.901991 32
22 12.861893 15
23 12.596356 7
24 12.575200 26
25 12.541861 10
26 12.508041 4
27 12.486139 8
28 12.480370 15
29 12.455253 6
30 12.408543 10
31 12.348762 7
32 12.340145 12
33 12.265178 5
34 12.261738 4
35 12.168515 5
36 12.128202 9
37 12.126317 6
38 12.080326 6
39 12.031568 12
40 12.027851 3
41 12.013268 4
42 12.012212 4
43 11.979312 24
44 11.881048 9
45 11.870675 2
46 11.848504 20
47 11.836927 8
48 11.808039 3
49 11.735692 2
50 11.684905 13
51 11.664225 5
52 11.633408 4
53 11.539098 3
54 11.476049 7
55 11.472547 7
56 11.423641 13
57 11.419368 2
58 11.418417 6
59 11.379070 3
60 11.355709 3
61 11.341032 1
62 11.337329 10
63 11.319292 5
64 11.295742 5
65 11.295304 10
66 11.213303 9
67 11.191472 7
68 11.186556 6
69 11.179164 8
70 11.145983 5
71 11.105771 3
72 11.081977 6
73 11.026488 6
74 10.985288 4
75 10.981317 4
76 10.976432 8
77 10.974009 2
78 10.968027 9
79 10.959549 1
80 10.958348 1
81 10.884142 2
82 10.842775 2
83 10.819832 4
84 10.812758 2
85 10.793411 2
86 10.772139 5
87 10.769102 2
88 10.768397 4
89 10.755009 1
90 10.721862 3
91 10.676016 5
92 10.632938 4
93 10.630016 2
94 10.623143 1
95 10.610071 5
96 10.571980 3
97 10.536890 2
98 10.535438 1
99 10.525298 6
100 10.523542 4
$$
---------------------------
ROTATION FUNCTION #27 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 64.5 80.9 359.3 FRAC 0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0114578
Sigma of Scores: 6.79406
Highest Score: 30.3333
Highest Z-score: 4.46299
Lowest Score: -25.1083
Lowest Z-score: -3.69731
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.3333 scaled to 100.
Mean 0.0114578 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1453 sites over 54% of top
1453 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 274.2 74.3 315.1 100.0 4.46
2 269.9 71.6 319.6 99.5 4.44
3 271.3 72.5 312.5 94.0 4.20
#SITES = 1453: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.513269
3 93.997518
$$
Top 1453 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #27 of 32
0% 100%
|==============================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #27 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -1.77083 (3.77)
Highest Score (Z-score): 15.5236 (4.59)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 130 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 274.2 74.3 315.1 +15.52 4.59 0.0 63 100.0/100.0
2 37 91.9 110.2 136.6 +14.83 4.40 175.5 22 83.1/ 83.1
3 2 269.9 71.6 319.6 +14.42 4.29 5.9 4 99.5/ 99.5
#SITES = 130: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 15.523643 63
2 14.825763 22
3 14.417883 4
4 13.810050 4
5 13.250988 12
6 12.969460 7
7 12.954247 17
8 12.884021 33
9 12.878969 34
10 12.859602 6
11 12.818417 4
12 12.737692 6
13 12.682661 21
14 12.555172 24
15 12.441171 2
16 12.396225 5
17 12.388584 4
18 12.368293 5
19 12.357672 24
20 12.281314 3
21 12.249318 9
22 12.189676 13
23 12.180166 8
24 12.152748 6
25 12.139217 6
26 11.998771 10
27 11.979677 5
28 11.971192 7
29 11.930996 3
30 11.914119 11
31 11.829884 4
32 11.810770 6
33 11.789752 14
34 11.778624 12
35 11.745737 9
36 11.727774 3
37 11.723089 6
38 11.701732 1
39 11.659336 6
40 11.592619 7
41 11.541479 2
42 11.499702 1
43 11.486000 6
44 11.481991 2
45 11.451799 4
46 11.414585 9
47 11.401356 3
48 11.386529 16
49 11.376744 6
50 11.328639 6
51 11.320285 9
52 11.303864 5
53 11.254903 2
54 11.207001 2
55 11.140322 9
56 11.138008 8
57 11.115989 2
58 11.072213 4
59 11.022284 6
60 11.007779 2
61 11.003833 1
62 10.970135 3
63 10.929772 1
64 10.843150 7
65 10.814401 10
66 10.811659 3
67 10.781867 4
68 10.779817 4
69 10.762467 4
70 10.738582 5
71 10.706473 2
72 10.626262 9
73 10.617927 2
74 10.586668 2
75 10.575367 7
76 10.570896 1
77 10.464470 2
78 10.451306 3
79 10.378946 3
80 10.370675 1
81 10.358837 2
82 10.306512 1
83 10.299166 6
84 10.285232 2
85 10.267219 11
86 10.241025 2
87 10.232188 2
88 10.184104 3
89 10.175593 3
90 10.149076 2
91 10.067765 14
92 10.029623 1
93 10.027582 2
94 10.025820 2
95 10.019781 1
96 10.013661 3
97 9.961875 4
98 9.867269 9
99 9.803293 8
100 9.789837 7
$$
---------------------------
ROTATION FUNCTION #28 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0086365
Sigma of Scores: 7.52365
Highest Score: 31.1775
Highest Z-score: 4.14279
Lowest Score: -29.4257
Lowest Z-score: -3.91224
Normalizing the Fast Rotation Function Scores
Maximum peak of 31.1775 scaled to 100.
Mean 0.0086365 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 2324 sites over 54% of top
2324 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 87.0 109.6 137.6 100.0 4.14
2 91.9 110.2 136.6 99.5 4.12
3 90.9 107.3 140.7 99.0 4.10
#SITES = 2324: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.503287
3 98.999068
$$
Top 2324 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #28 of 32
0% 100%
|==========================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #28 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -1.69241 (4.09)
Highest Score (Z-score): 16.2633 (4.39)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 174 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 91.9 110.2 136.6 +16.26 4.39 0.0 23 99.5/ 99.5
2 3 90.9 107.3 140.7 +15.81 4.28 5.4 4 99.0/100.0
3 22 274.2 74.3 315.1 +15.27 4.15 175.5 15 90.5/ 90.5
#SITES = 174: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.263263 23
2 15.814635 4
3 15.265161 15
4 15.016869 49
5 14.840736 3
6 14.611992 40
7 14.327396 8
8 14.258786 35
9 13.741106 17
10 13.702306 2
11 13.641109 17
12 13.479306 6
13 13.382676 7
14 13.319237 6
15 13.278113 1
16 13.259576 11
17 13.255237 3
18 13.239215 15
19 13.239048 16
20 13.236318 9
21 13.194859 8
22 13.179367 15
23 13.158472 11
24 13.124289 17
25 13.106359 3
26 13.096582 3
27 13.052251 8
28 13.021768 15
29 12.914293 6
30 12.873238 7
31 12.841816 7
32 12.800419 5
33 12.741732 8
34 12.694423 7
35 12.632937 6
36 12.629168 5
37 12.620743 4
38 12.603972 6
39 12.581921 2
40 12.581903 4
41 12.570019 16
42 12.468547 4
43 12.459516 3
44 12.366658 6
45 12.364703 11
46 12.225754 4
47 12.202056 4
48 12.114830 9
49 12.108040 3
50 12.106780 11
51 12.105725 6
52 12.096784 3
53 12.051345 1
54 12.044935 7
55 11.973476 14
56 11.947448 3
57 11.945734 8
58 11.910746 10
59 11.837770 11
60 11.795269 1
61 11.768203 7
62 11.765686 3
63 11.763475 4
64 11.726869 2
65 11.711718 2
66 11.690501 3
67 11.642617 10
68 11.631254 4
69 11.613180 1
70 11.606030 4
71 11.592989 4
72 11.514267 7
73 11.513873 9
74 11.469471 2
75 11.458964 3
76 11.454822 4
77 11.425382 1
78 11.419370 6
79 11.402378 6
80 11.397353 7
81 11.395785 3
82 11.383397 5
83 11.357189 5
84 11.323688 6
85 11.316114 4
86 11.304151 12
87 11.263913 3
88 11.258413 16
89 11.256356 12
90 11.207651 5
91 11.189905 6
92 11.145484 4
93 11.092744 1
94 11.065510 8
95 11.020881 6
96 10.983902 4
97 10.972432 7
98 10.912232 3
99 10.906114 9
100 10.875551 4
$$
---------------------------
ROTATION FUNCTION #29 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=4
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 318.8 16.7 267.3 FRAC 0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.00726233
Sigma of Scores: 7.42858
Highest Score: 35.2703
Highest Z-score: 4.74695
Lowest Score: -27.4464
Lowest Z-score: -3.69568
Normalizing the Fast Rotation Function Scores
Maximum peak of 35.2703 scaled to 100.
Mean 0.00726233 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1111 sites over 54% of top
1111 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 91.9 110.2 136.6 100.0 4.75
2 90.9 107.3 140.7 97.1 4.61
3 87.0 109.6 137.6 95.4 4.53
#SITES = 1111: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 97.086866
3 95.404514
$$
Top 1111 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #29 of 32
0% 100%
|=======================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #29 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -2.96099 (3.98)
Highest Score (Z-score): 16.2152 (4.82)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 102 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 91.9 110.2 136.6 +16.22 4.82 0.0 30 100.0/100.0
2 2 90.9 107.3 140.7 +15.14 4.55 5.4 4 97.1/ 97.1
3 12 274.2 74.3 315.1 +14.55 4.40 175.5 51 89.4/ 89.4
#SITES = 102: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 16.215227 30
2 15.143036 4
3 14.547798 51
4 13.989651 4
5 13.808607 3
6 13.509628 7
7 13.320818 14
8 13.274019 23
9 13.167979 42
10 13.142730 12
11 13.021050 6
12 12.493332 7
13 12.357295 18
14 12.198106 6
15 12.159216 3
16 12.155477 4
17 11.866197 4
18 11.742011 10
19 11.671511 9
20 11.596352 17
21 11.485662 5
22 11.397656 3
23 11.353206 14
24 11.316778 10
25 11.248693 2
26 11.238992 3
27 10.978321 2
28 10.941396 12
29 10.810876 3
30 10.773776 4
31 10.755429 5
32 10.750941 10
33 10.727644 1
34 10.722420 9
35 10.704679 4
36 10.703632 3
37 10.659017 4
38 10.642094 4
39 10.637002 6
40 10.614666 3
41 10.566381 8
42 10.562994 1
43 10.509130 5
44 10.484144 2
45 10.397861 2
46 10.362982 2
47 10.334855 4
48 10.314956 4
49 10.301636 3
50 10.301173 4
51 10.289763 2
52 10.265330 2
53 10.213124 8
54 10.210430 1
55 10.104459 1
56 10.100304 2
57 10.049879 3
58 10.031218 1
59 10.000108 2
60 9.925291 1
61 9.924835 6
62 9.889674 2
63 9.871646 3
64 9.856748 2
65 9.854608 4
66 9.805933 1
67 9.739058 2
68 9.697421 3
69 9.684065 2
70 9.612277 2
71 9.554804 5
72 9.522379 2
73 9.506869 3
74 9.380624 2
75 9.375598 2
76 9.290744 2
77 9.272306 1
78 9.257733 1
79 9.255723 4
80 9.219180 4
81 9.143946 2
82 9.116482 1
83 9.114017 1
84 9.081836 5
85 9.055739 4
86 9.037028 1
87 9.015577 2
88 8.966293 1
89 8.907085 1
90 8.885184 3
91 8.857757 3
92 8.854571 1
93 8.821558 1
94 8.798907 1
95 8.790426 1
96 8.743074 1
97 8.735691 1
98 8.713734 1
99 8.633473 2
100 8.627698 2
$$
---------------------------
ROTATION FUNCTION #30 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 156.4 142.9 232.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0121551
Sigma of Scores: 6.95428
Highest Score: 29.3168
Highest Z-score: 4.2139
Lowest Score: -27.0659
Lowest Z-score: -3.89373
Normalizing the Fast Rotation Function Scores
Maximum peak of 29.3168 scaled to 100.
Mean 0.0121551 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 2004 sites over 54% of top
2004 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 91.9 110.2 136.6 100.0 4.21
2 87.8 112.5 133.4 96.5 4.07
3 90.9 107.3 140.7 95.4 4.02
#SITES = 2004: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 96.469365
3 95.357421
$$
Top 2004 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #30 of 32
0% 100%
|================================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #30 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -2.56671 (3.98)
Highest Score (Z-score): 14.4452 (4.27)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 169 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 1 91.9 110.2 136.6 +14.45 4.27 0.0 46 100.0/100.0
2 3 90.9 107.3 140.7 +13.46 4.02 5.4 4 95.4/ 95.4
3 34 274.2 74.3 315.1 +13.16 3.95 175.5 7 85.3/ 85.3
#SITES = 169: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 14.445202 46
2 13.462898 4
3 13.158444 7
4 13.077242 3
5 13.056530 43
6 12.978550 5
7 12.976697 31
8 12.917726 37
9 12.796862 1
10 12.792121 16
11 12.775598 8
12 12.753113 19
13 12.447200 8
14 12.368765 3
15 12.192261 5
16 12.189216 21
17 12.101220 15
18 11.989215 6
19 11.940652 5
20 11.931405 7
21 11.675513 4
22 11.579086 6
23 11.526248 6
24 11.449183 8
25 11.428304 3
26 11.294441 5
27 11.292395 2
28 11.218048 3
29 11.174914 11
30 11.160022 3
31 11.122310 5
32 11.099247 4
33 11.089273 14
34 11.031758 6
35 10.994674 4
36 10.952496 15
37 10.922612 13
38 10.842070 1
39 10.831940 6
40 10.814944 3
41 10.752275 24
42 10.724319 10
43 10.703085 9
44 10.693422 11
45 10.607501 18
46 10.576503 1
47 10.561185 4
48 10.557501 5
49 10.525011 2
50 10.495388 4
51 10.479647 3
52 10.471852 7
53 10.463249 2
54 10.461516 8
55 10.401722 4
56 10.384916 5
57 10.366861 7
58 10.361082 4
59 10.325813 7
60 10.318058 4
61 10.275573 2
62 10.274786 12
63 10.254417 11
64 10.250789 4
65 10.236121 4
66 10.215582 6
67 10.201819 12
68 10.182851 2
69 10.177583 6
70 10.148367 4
71 10.143432 3
72 10.109953 9
73 10.078132 3
74 10.076888 1
75 10.072877 5
76 10.062830 2
77 10.038015 6
78 10.034394 2
79 10.001559 8
80 9.989755 4
81 9.982505 3
82 9.960055 2
83 9.918711 2
84 9.915683 2
85 9.915428 1
86 9.911868 6
87 9.875521 3
88 9.860005 10
89 9.814481 10
90 9.795038 5
91 9.791307 14
92 9.701401 6
93 9.696036 3
94 9.687802 3
95 9.640890 5
96 9.637717 6
97 9.623734 8
98 9.597001 1
99 9.585184 9
100 9.576167 1
$$
---------------------------
ROTATION FUNCTION #31 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.5 87.0 16.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0123161
Sigma of Scores: 6.85422
Highest Score: 30.2328
Highest Z-score: 4.40904
Lowest Score: -27.0347
Lowest Z-score: -3.94604
Normalizing the Fast Rotation Function Scores
Maximum peak of 30.2328 scaled to 100.
Mean 0.0123161 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1427 sites over 54% of top
1427 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 269.9 71.6 319.6 100.0 4.41
2 274.2 74.3 315.1 95.0 4.19
3 271.3 72.5 312.5 91.4 4.03
#SITES = 1427: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 94.969936
3 91.369479
$$
Top 1427 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #31 of 32
0% 100%
|==============================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #31 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -2.47979 (3.89)
Highest Score (Z-score): 15.0849 (4.51)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 145 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 2 274.2 74.3 315.1 +15.08 4.51 0.0 65 95.0/ 95.0
2 8 91.9 110.2 136.6 +14.67 4.41 175.5 22 87.8/ 87.8
3 1 269.9 71.6 319.6 +14.64 4.40 5.9 4 100.0/100.0
#SITES = 145: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 15.084863 65
2 14.674193 22
3 14.642385 4
4 13.867220 2
5 13.567235 5
6 13.185068 7
7 12.790890 3
8 12.364779 12
9 12.290375 9
10 12.252546 9
11 12.229236 7
12 12.158485 19
13 12.140268 11
14 12.120603 15
15 12.064489 10
16 11.939228 21
17 11.893116 11
18 11.843957 5
19 11.834015 9
20 11.776228 15
21 11.702210 2
22 11.360116 4
23 11.329002 6
24 11.285650 5
25 11.192156 4
26 11.190708 3
27 11.158446 8
28 11.131884 10
29 11.091279 2
30 11.047740 3
31 11.047317 5
32 11.046475 9
33 11.036708 15
34 11.036113 3
35 11.033372 7
36 11.031682 17
37 10.955725 5
38 10.941632 4
39 10.890710 11
40 10.858920 4
41 10.852781 7
42 10.852055 10
43 10.849627 5
44 10.795352 13
45 10.778649 3
46 10.693638 3
47 10.629453 6
48 10.615167 3
49 10.580576 2
50 10.570608 4
51 10.556546 10
52 10.526627 3
53 10.493817 4
54 10.484280 16
55 10.465913 17
56 10.439402 5
57 10.425869 3
58 10.398776 3
59 10.370148 8
60 10.330596 4
61 10.274466 3
62 10.252494 12
63 10.248247 7
64 10.168284 5
65 10.157292 6
66 10.105593 3
67 10.075244 2
68 10.056199 3
69 10.016465 7
70 10.012799 2
71 10.003269 3
72 9.965308 18
73 9.965124 1
74 9.962161 2
75 9.951102 2
76 9.873494 5
77 9.865671 1
78 9.836051 2
79 9.830074 3
80 9.806775 1
81 9.786944 2
82 9.784319 1
83 9.763009 6
84 9.728557 1
85 9.713765 3
86 9.692101 1
87 9.689423 1
88 9.674025 1
89 9.661782 3
90 9.651669 5
91 9.644787 1
92 9.635187 5
93 9.623222 2
94 9.580382 1
95 9.545085 2
96 9.533403 2
97 9.517006 1
98 9.501014 3
99 9.490858 2
100 9.425102 3
$$
---------------------------
ROTATION FUNCTION #32 OF 32
---------------------------
Search Ensemble: autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Sampling: 4.73 degrees
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.3 123.7 21.1 FRAC -0.00 0.00 0.00 BFAC 0.00
Target Function: LERF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Spherical Harmonics
-------------------
Calculating Elmn with minimum l value of 4 and maximum l value 78
Elmn for Data
Highest symmetry of multiplicity 1 around axis number 3
Number of reflections within resolution range is 23679
Maximum total angular momentum value is 78
Number of Symmetries is 1
Spreading calculation onto 16 threads.
Elmn Calculation for Data
0% 100%
|============================================================| DONE
Elmn for Search Ensemble
Maximum total angular momentum value is 78
Spreading calculation onto 16 threads.
Elmn Calculation for Search Ensemble
0% 100%
|===========================================| DONE
Composing elmn's from 0th/1st order perturbation
Calculating Clmm' with minimum l value of 4 and maximum l value 78
Scanning the Range of Beta Angles
---------------------------------
Allocating memory
Spreading calculation onto 16 threads.
Clmn Calculation
0% 100%
|====| DONE
125860 grid points sampled.
Mean and Standard Deviation
---------------------------
Mean Score: 0.0125358
Sigma of Scores: 6.86053
Highest Score: 28.5333
Highest Z-score: 4.15723
Lowest Score: -27.0443
Lowest Z-score: -3.94384
Normalizing the Fast Rotation Function Scores
Maximum peak of 28.5333 scaled to 100.
Mean 0.0125358 scaled to 0.
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 54% of top (i.e. 0.54*(top-mean)+mean)
There were 1917 sites over 54% of top
1917 peaks selected
The sites over 54% are:
# Euler1 Euler2 Euler3 FSS Z-score
1 164.1 172.6 211.8 100.0 4.16
2 272.3 113.4 140.5 99.1 4.12
3 167.6 173.0 220.5 98.1 4.08
#SITES = 1917: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks
$GRAPHS :Graph1 clustered:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 100.000000
2 99.076233
3 98.103868
$$
Top 1917 rotations before clustering will be rescored
Spreading calculation onto 16 threads
Calculating Likelihood for RF #32 of 32
0% 100%
|=============================================================| DONE
Mean and Standard Deviation
---------------------------
Scoring 500 randomly sampled rotations
Spreading calculation onto 16 threads
Generating Statistics for RF #32 of 32
0% 100%
|=================================| DONE
Mean Score (Sigma): -2.94922 (3.86)
Highest Score (Z-score): 13.7742 (4.33)
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select peaks over 60% of top (i.e. 0.6*(top-mean)+mean)
There were 174 sites over 60% of top
The sites over 60% are:
# (#) Euler1 Euler2 Euler3 LLG Z-score Split #Group raw/top
1 29 100.4 66.8 131.8 +13.77 4.33 0.0 25 89.1/ 93.5
2 12 275.2 115.1 138.1 +12.61 4.03 175.2 71 92.8/ 99.1
3 35 276.4 112.6 149.9 +12.21 3.92 176.5 15 88.4/ 89.9
#SITES = 174: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 13.774195 25
2 12.610849 71
3 12.209577 15
4 11.996503 13
5 11.978405 18
6 11.900778 19
7 11.875888 6
8 11.857548 6
9 11.817592 13
10 11.666645 9
11 11.534099 31
12 11.436406 10
13 11.431175 19
14 11.430346 14
15 11.353852 7
16 11.271434 3
17 11.267833 4
18 11.216936 5
19 11.160319 6
20 11.084883 13
21 11.018975 5
22 11.013934 5
23 10.992484 3
24 10.985737 4
25 10.967215 10
26 10.853883 4
27 10.851042 2
28 10.793064 3
29 10.767978 8
30 10.740361 4
31 10.701709 5
32 10.693113 4
33 10.667410 4
34 10.655973 8
35 10.650438 7
36 10.644013 4
37 10.569469 5
38 10.568847 2
39 10.561723 9
40 10.530483 4
41 10.521745 3
42 10.473942 11
43 10.461537 23
44 10.376595 3
45 10.345110 2
46 10.341006 19
47 10.323653 16
48 10.278851 4
49 10.245990 7
50 10.207764 9
51 10.180972 16
52 10.173486 10
53 10.117603 2
54 10.104733 3
55 10.079742 14
56 10.009228 3
57 9.997567 3
58 9.967117 21
59 9.934216 8
60 9.890724 3
61 9.875851 12
62 9.874676 6
63 9.782634 4
64 9.775903 3
65 9.767468 6
66 9.647170 3
67 9.630099 10
68 9.620301 5
69 9.540832 3
70 9.524270 4
71 9.474695 2
72 9.473819 3
73 9.422324 7
74 9.408325 3
75 9.390772 5
76 9.311371 3
77 9.278881 2
78 9.205268 14
79 9.178038 2
80 9.130703 3
81 9.108247 5
82 9.075666 2
83 9.069797 2
84 9.035096 1
85 9.017522 1
86 8.992773 11
87 8.917492 3
88 8.869125 4
89 8.859528 3
90 8.801752 4
91 8.767019 2
92 8.728096 5
93 8.677186 3
94 8.662325 3
95 8.622100 3
96 8.582625 1
97 8.582376 2
98 8.549999 7
99 8.548272 3
100 8.538672 2
$$
Rotation Function Table: autoMR
-------------------------------
(Z-scores from Fast Rotation Function)
#SET Top (Z) Second (Z) Third (Z)
1 20.77 4.18 20.41 4.09 20.41 4.09
2 22.43 4.47 21.16 4.15 21.03 4.12
3 21.42 4.73 21.18 4.67 21.10 4.65
4 19.98 4.45 19.43 4.31 18.96 4.19
5 21.27 4.75 21.01 4.69 20.75 4.62
6 20.00 4.37 19.79 4.32 19.36 4.21
7 18.42 4.12 18.29 4.08 18.25 4.07
8 18.97 4.18 18.78 4.13 18.67 4.11
9 18.83 4.29 18.51 4.21 18.38 4.18
10 20.23 4.64 19.26 4.40 19.09 4.35
11 19.77 4.67 19.50 4.60 18.99 4.47
12 16.55 3.96 16.53 3.95 16.47 3.93
13 19.96 4.74 19.53 4.64 19.13 4.54
14 17.33 4.20 17.30 4.19 16.62 4.01
15 18.19 4.50 18.17 4.49 17.57 4.34
16 16.82 4.08 16.69 4.05 16.33 3.96
17 18.66 4.57 18.56 4.54 18.35 4.49
18 17.79 4.42 17.68 4.39 17.56 4.36
19 16.84 4.31 16.17 4.14 15.99 4.10
20 17.89 4.41 17.01 4.19 16.62 4.10
21 15.49 4.10 15.25 4.04 14.92 3.96
22 16.27 4.43 15.87 4.33 15.11 4.14
23 15.75 4.24 15.08 4.06 15.06 4.06
24 14.72 4.06 14.71 4.06 14.68 4.05
25 15.64 4.32 14.69 4.07 14.67 4.07
26 16.28 4.41 14.59 3.99 14.41 3.95
27 15.52 4.59 14.83 4.40 14.42 4.29
28 16.26 4.39 15.81 4.28 15.27 4.15
29 16.22 4.82 15.14 4.55 14.55 4.40
30 14.45 4.27 13.46 4.02 13.16 3.95
31 15.08 4.51 14.67 4.41 14.64 4.40
32 13.77 4.33 12.61 4.03 12.21 3.92
---- ---------- ----- ---------- ----- ---------- -----
---------------
FINAL SELECTION
---------------
Select by Percentage of Top value: 60
Top RF = 22.4329
Number of sets stored before final selection = 32
Number of solutions stored before final selection = 4758
Number of sets stored (deleted) after final selection = 32 (0)
Number of solutions stored (deleted) after final selection = 1709 (3049)
Percent used for purge = 60%
Rotation Function Final Selection Table
---------------------------------------
Rotation list length by SET
SET# Start Final Deleted Set (*)
1 153 153 -
2 107 107 -
3 86 86 -
4 136 114 -
5 111 111 -
6 141 121 -
7 146 87 -
8 141 103 -
9 176 116 -
10 123 96 -
11 108 80 -
12 225 50 -
13 115 75 -
14 159 48 -
15 125 47 -
16 201 52 -
17 120 47 -
18 150 41 -
19 132 36 -
20 152 41 -
21 204 13 -
22 111 9 -
23 188 16 -
24 232 9 -
25 159 14 -
26 163 11 -
27 130 4 -
28 174 11 -
29 102 5 -
30 169 1 -
31 145 4 -
32 174 1 -
ALL 4758 1709
$TABLE : Rotation Function Component #2 (autoMR) :
$GRAPHS
:RF Number vs LL-gain:AUTO:1,2: :RF Number vs Z-Score:AUTO:1,3:
$$
Number LLG Z-Score
$$ loggraph $$
1 22.43 4.47
2 21.42 4.73
3 21.27 4.75
4 21.18 4.67
5 21.16 4.15
6 21.10 4.65
7 21.03 4.12
8 21.01 4.69
9 20.93 4.09
10 20.77 4.18
11 20.75 4.62
12 20.75 4.05
13 20.56 4.00
14 20.46 3.98
15 20.45 4.55
16 20.41 4.09
17 20.41 4.09
18 20.23 4.64
19 20.15 4.03
20 20.13 3.89
21 20.10 3.88
22 20.00 4.37
23 19.99 3.86
24 19.98 4.45
25 19.96 4.74
26 19.95 3.97
27 19.79 4.32
28 19.77 3.93
29 19.77 4.67
30 19.68 3.78
31 19.67 3.78
32 19.64 3.77
33 19.59 4.33
34 19.53 4.64
35 19.52 3.74
36 19.50 4.60
37 19.49 3.86
38 19.44 3.72
39 19.44 3.84
40 19.43 3.84
41 19.43 4.31
42 19.40 3.71
43 19.36 4.21
44 19.33 3.81
45 19.32 4.19
46 19.31 3.68
47 19.27 3.80
48 19.26 4.40
49 19.26 3.80
50 19.26 3.80
51 19.22 3.66
52 19.17 3.65
53 19.15 3.64
54 19.13 4.54
55 19.09 4.35
56 19.07 4.52
57 19.05 3.74
58 19.05 4.13
59 19.05 3.62
60 19.04 3.74
61 19.03 4.13
62 19.01 3.61
63 19.01 4.18
64 19.00 3.73
65 18.99 4.47
66 18.98 3.60
67 18.97 4.18
68 18.97 4.10
69 18.96 4.19
70 18.91 4.48
71 18.85 3.69
72 18.85 3.57
73 18.83 4.29
74 18.80 3.68
75 18.79 4.15
76 18.78 4.13
77 18.78 3.67
78 18.78 4.07
79 18.75 3.67
80 18.75 3.54
81 18.74 3.54
82 18.69 4.10
83 18.67 4.11
84 18.67 3.52
85 18.66 4.57
86 18.65 4.10
87 18.64 4.02
88 18.64 3.52
89 18.63 3.51
90 18.61 3.51
91 18.58 4.02
92 18.58 3.50
93 18.58 3.62
94 18.57 3.62
95 18.56 4.54
96 18.54 4.09
97 18.52 3.60
98 18.51 4.21
99 18.50 3.99
100 18.49 3.60
101 18.49 3.99
102 18.46 3.47
103 18.43 4.06
104 18.43 4.06
105 18.42 4.12
106 18.40 3.96
107 18.39 3.97
108 18.38 4.18
109 18.38 3.96
110 18.36 3.57
111 18.35 4.49
112 18.35 3.56
113 18.35 3.56
114 18.32 3.44
115 18.31 3.43
116 18.31 3.94
117 18.30 4.16
118 18.29 4.08
119 18.28 3.94
120 18.27 4.47
121 18.26 3.54
122 18.25 4.07
123 18.25 3.42
124 18.23 4.28
125 18.23 4.28
126 18.22 4.46
127 18.20 3.98
128 18.20 4.13
129 18.20 4.45
130 18.19 4.50
131 18.17 4.49
132 18.16 3.51
133 18.15 3.39
134 18.15 4.12
135 18.14 4.05
136 18.14 3.51
137 18.12 3.50
138 18.12 3.39
139 18.10 3.38
140 18.09 3.38
141 18.09 3.49
142 18.08 3.38
143 18.07 3.89
144 18.07 3.95
145 18.07 3.49
146 18.06 3.49
147 18.06 3.97
148 18.06 3.94
149 18.05 3.37
150 18.02 3.96
151 18.02 4.09
152 18.01 3.87
153 17.98 3.47
154 17.97 4.07
155 17.95 3.46
156 17.94 3.94
157 17.94 3.46
158 17.93 3.84
159 17.93 3.34
160 17.93 3.34
161 17.93 3.34
162 17.89 4.41
163 17.88 4.05
164 17.88 4.05
165 17.86 3.92
166 17.86 3.90
167 17.86 3.90
168 17.84 3.43
169 17.84 4.04
170 17.84 3.89
171 17.83 3.43
172 17.81 3.88
173 17.81 4.03
174 17.79 4.42
175 17.78 4.03
176 17.77 3.30
177 17.77 3.95
178 17.76 3.41
179 17.75 3.79
180 17.71 3.28
181 17.71 3.40
182 17.70 3.40
183 17.70 3.39
184 17.69 3.87
185 17.68 4.17
186 17.68 4.39
187 17.68 3.27
188 17.67 3.39
189 17.66 4.00
190 17.65 3.77
191 17.62 3.99
192 17.61 4.15
193 17.60 3.98
194 17.59 3.25
195 17.57 4.34
196 17.57 3.75
197 17.56 3.76
198 17.56 4.36
199 17.56 3.36
200 17.56 4.29
201 17.55 3.90
202 17.53 3.24
203 17.52 3.96
204 17.51 3.75
205 17.49 3.74
206 17.49 3.34
207 17.49 3.80
208 17.46 3.33
209 17.46 3.72
210 17.44 3.81
211 17.40 3.70
212 17.39 3.72
213 17.39 3.20
214 17.39 4.32
215 17.38 3.31
216 17.37 3.71
217 17.36 3.31
218 17.35 3.77
219 17.35 3.71
220 17.35 3.19
221 17.33 4.20
222 17.33 3.77
223 17.33 3.30
224 17.32 3.70
225 17.31 3.70
226 17.30 3.18
227 17.30 4.07
228 17.30 4.19
229 17.30 3.77
230 17.29 3.29
231 17.28 4.27
232 17.28 3.29
233 17.28 3.77
234 17.27 4.26
235 17.27 3.17
236 17.27 3.67
237 17.26 3.28
238 17.24 3.89
239 17.24 4.03
240 17.24 3.83
241 17.24 3.68
242 17.24 3.89
243 17.24 3.28
244 17.23 4.03
245 17.23 3.27
246 17.22 3.66
247 17.21 3.75
248 17.20 3.82
249 17.20 3.75
250 17.20 3.27
251 17.20 3.88
252 17.19 3.15
253 17.19 3.15
254 17.18 3.67
255 17.17 3.66
256 17.17 3.74
257 17.16 3.26
258 17.16 3.26
259 17.15 3.74
260 17.15 3.66
261 17.15 3.14
262 17.15 3.74
263 17.13 3.14
264 17.13 3.63
265 17.13 3.25
266 17.12 3.79
267 17.11 3.72
268 17.10 3.13
269 17.09 3.70
270 17.09 3.64
271 17.08 3.85
272 17.08 3.71
273 17.08 3.24
274 17.05 3.71
275 17.05 3.12
276 17.05 3.61
277 17.04 3.63
278 17.04 3.11
279 17.04 4.16
280 17.04 3.69
281 17.03 3.11
282 17.02 3.77
283 17.02 3.70
284 17.02 3.61
285 17.01 4.19
286 17.00 3.97
287 17.00 3.22
288 17.00 3.68
289 16.99 3.70
290 16.99 3.10
291 16.99 3.10
292 16.98 3.67
293 16.98 3.61
294 16.98 3.21
295 16.97 3.59
296 16.96 3.09
297 16.96 3.59
298 16.95 3.09
299 16.95 3.69
300 16.95 3.69
301 16.95 3.61
302 16.94 3.82
303 16.93 3.60
304 16.92 3.95
305 16.92 3.08
306 16.92 3.08
307 16.92 3.19
308 16.91 4.13
309 16.90 3.67
310 16.90 3.81
311 16.90 3.08
312 16.88 4.17
313 16.87 3.65
314 16.86 3.07
315 16.86 3.18
316 16.86 3.73
317 16.86 3.18
318 16.86 3.18
319 16.84 3.56
320 16.84 4.31
321 16.84 3.79
322 16.84 3.06
323 16.84 3.58
324 16.83 3.56
325 16.82 4.08
326 16.81 3.78
327 16.80 3.72
328 16.80 3.57
329 16.79 3.65
330 16.78 3.16
331 16.78 3.64
332 16.77 3.78
333 16.77 3.16
334 16.77 3.54
335 16.77 3.77
336 16.75 3.63
337 16.75 3.70
338 16.74 3.93
339 16.74 3.77
340 16.72 3.70
341 16.72 3.70
342 16.69 3.62
343 16.69 3.89
344 16.69 4.05
345 16.68 3.75
346 16.68 3.69
347 16.67 3.02
348 16.67 3.02
349 16.65 3.13
350 16.65 3.61
351 16.65 3.53
352 16.65 3.12
353 16.65 3.68
354 16.65 3.91
355 16.65 3.53
356 16.63 3.61
357 16.62 3.52
358 16.62 3.67
359 16.62 4.01
360 16.62 4.10
361 16.61 4.10
362 16.61 4.05
363 16.60 3.60
364 16.60 3.11
365 16.60 4.05
366 16.60 3.58
367 16.59 3.59
368 16.58 3.73
369 16.58 3.00
370 16.58 3.66
371 16.58 3.72
372 16.58 3.72
373 16.58 4.04
374 16.57 3.59
375 16.56 3.58
376 16.56 3.10
377 16.56 3.66
378 16.56 3.58
379 16.55 3.96
380 16.55 3.51
381 16.55 3.85
382 16.54 3.72
383 16.54 2.99
384 16.54 3.58
385 16.53 3.48
386 16.53 2.98
387 16.53 3.95
388 16.52 3.85
389 16.51 2.98
390 16.51 3.65
391 16.51 3.71
392 16.50 3.49
393 16.50 3.98
394 16.49 4.09
395 16.49 3.57
396 16.47 3.93
397 16.46 3.83
398 16.46 3.69
399 16.45 3.46
400 16.45 3.54
401 16.44 3.07
402 16.44 3.46
403 16.43 3.07
404 16.43 3.62
405 16.41 2.96
406 16.41 3.85
407 16.41 3.45
408 16.40 3.06
409 16.40 3.45
410 16.39 3.52
411 16.39 4.00
412 16.39 3.44
413 16.39 3.52
414 16.39 3.47
415 16.39 3.68
416 16.38 3.52
417 16.38 3.84
418 16.38 3.52
419 16.38 3.44
420 16.37 3.61
421 16.37 3.54
422 16.37 4.06
423 16.36 3.54
424 16.36 3.44
425 16.35 2.94
426 16.35 3.60
427 16.34 2.94
428 16.34 4.05
429 16.34 3.04
430 16.34 3.67
431 16.33 3.51
432 16.33 3.60
433 16.33 3.04
434 16.33 3.53
435 16.33 4.03
436 16.33 3.96
437 16.33 3.51
438 16.32 3.45
439 16.32 3.98
440 16.32 2.93
441 16.32 4.02
442 16.30 3.03
443 16.30 3.52
444 16.29 2.93
445 16.29 2.93
446 16.29 3.44
447 16.29 3.44
448 16.28 4.41
449 16.28 3.89
450 16.28 3.65
451 16.28 2.92
452 16.28 3.78
453 16.27 3.88
454 16.27 3.51
455 16.27 4.43
456 16.26 3.49
457 16.26 3.94
458 16.26 3.41
459 16.26 3.65
460 16.26 4.39
461 16.26 3.43
462 16.26 2.92
463 16.26 3.41
464 16.26 3.65
465 16.26 3.51
466 16.25 3.43
467 16.25 3.49
468 16.25 3.94
469 16.24 3.49
470 16.24 3.81
471 16.24 3.49
472 16.23 3.43
473 16.22 3.93
474 16.22 3.50
475 16.22 3.01
476 16.22 2.91
477 16.22 3.77
478 16.22 4.82
479 16.21 3.50
480 16.21 3.87
481 16.21 3.01
482 16.21 3.40
483 16.21 3.42
484 16.20 3.42
485 16.19 3.47
486 16.19 3.76
487 16.19 3.63
488 16.19 2.90
489 16.19 3.39
490 16.19 3.47
491 16.18 3.90
492 16.17 3.90
493 16.17 4.14
494 16.17 2.89
495 16.17 3.76
496 16.16 3.56
497 16.16 2.89
498 16.16 3.00
499 16.14 3.46
500 16.14 3.61
501 16.14 3.93
502 16.14 3.48
503 16.14 3.46
504 16.13 3.89
505 16.13 3.46
506 16.13 3.40
507 16.12 3.38
508 16.12 3.74
509 16.12 3.40
510 16.11 3.97
511 16.11 3.84
512 16.11 3.55
513 16.10 3.47
514 16.10 2.98
515 16.10 3.47
516 16.10 3.47
517 16.09 2.88
518 16.08 2.98
519 16.08 3.45
520 16.08 3.60
521 16.07 3.44
522 16.07 2.87
523 16.07 3.73
524 16.07 3.83
525 16.07 3.54
526 16.07 2.87
527 16.07 3.88
528 16.07 3.83
529 16.07 3.39
530 16.06 3.44
531 16.06 3.36
532 16.06 2.97
533 16.06 3.36
534 16.05 2.97
535 16.05 3.76
536 16.04 3.46
537 16.02 3.72
538 16.02 2.86
539 16.02 3.37
540 16.02 3.52
541 16.01 3.72
542 16.00 3.58
543 16.00 3.42
544 15.99 2.85
545 15.99 2.85
546 15.99 3.52
547 15.99 4.10
548 15.99 3.58
549 15.99 3.85
550 15.98 3.34
551 15.98 2.95
552 15.97 3.51
553 15.97 2.95
554 15.97 3.96
555 15.97 3.44
556 15.96 3.57
557 15.96 3.44
558 15.95 3.70
559 15.95 3.57
560 15.94 3.43
561 15.94 3.41
562 15.94 2.94
563 15.94 3.43
564 15.94 2.94
565 15.94 3.70
566 15.94 3.43
567 15.93 3.73
568 15.93 3.84
569 15.91 3.42
570 15.91 2.93
571 15.90 3.92
572 15.90 3.55
573 15.90 2.93
574 15.90 4.07
575 15.90 3.42
576 15.89 3.40
577 15.89 3.42
578 15.88 2.93
579 15.87 2.92
580 15.87 4.33
581 15.86 3.49
582 15.86 2.82
583 15.86 2.82
584 15.86 3.92
585 15.84 3.30
586 15.84 3.39
587 15.84 3.41
588 15.84 3.33
589 15.84 3.67
590 15.83 3.93
591 15.83 3.40
592 15.83 3.83
593 15.83 3.40
594 15.82 3.38
595 15.82 3.53
596 15.81 4.28
597 15.81 3.81
598 15.81 2.91
599 15.80 3.66
600 15.80 3.29
601 15.79 3.53
602 15.79 3.32
603 15.78 2.80
604 15.78 3.31
605 15.78 3.82
606 15.78 3.29
607 15.78 3.76
608 15.78 3.31
609 15.77 3.53
610 15.76 3.89
611 15.76 2.79
612 15.76 3.76
613 15.76 3.38
614 15.76 3.89
615 15.76 3.46
616 15.76 3.38
617 15.75 4.24
618 15.75 3.80
619 15.75 3.38
620 15.74 3.36
621 15.74 3.81
622 15.74 3.79
623 15.73 3.88
624 15.72 3.68
625 15.71 3.64
626 15.71 3.27
627 15.71 2.78
628 15.71 3.35
629 15.70 3.50
630 15.70 3.37
631 15.69 3.44
632 15.69 2.88
633 15.69 3.37
634 15.69 3.87
635 15.69 3.67
636 15.68 3.50
637 15.68 2.87
638 15.68 3.80
639 15.68 2.87
640 15.67 2.87
641 15.67 3.37
642 15.67 3.36
643 15.67 3.86
644 15.66 3.86
645 15.66 3.44
646 15.66 3.49
647 15.66 3.26
648 15.66 3.79
649 15.66 3.63
650 15.66 3.66
651 15.66 2.87
652 15.65 3.34
653 15.65 3.34
654 15.65 3.36
655 15.65 3.28
656 15.65 3.73
657 15.64 2.86
658 15.64 4.32
659 15.64 3.34
660 15.64 3.79
661 15.63 3.33
662 15.62 2.76
663 15.61 2.86
664 15.61 2.75
665 15.61 3.65
666 15.60 2.75
667 15.60 3.27
668 15.60 3.78
669 15.60 3.84
670 15.59 3.48
671 15.59 3.64
672 15.58 3.34
673 15.58 3.61
674 15.57 3.24
675 15.57 2.85
676 15.57 3.48
677 15.57 2.74
678 15.56 3.60
679 15.56 2.84
680 15.56 3.26
681 15.56 3.41
682 15.56 3.79
683 15.56 3.78
684 15.55 3.41
685 15.55 3.76
686 15.55 3.63
687 15.54 3.60
688 15.54 3.46
689 15.54 3.60
690 15.54 3.33
691 15.52 4.59
692 15.52 3.82
693 15.52 2.83
694 15.52 2.73
695 15.51 3.46
696 15.51 3.85
697 15.51 3.22
698 15.51 3.40
699 15.50 3.82
700 15.50 3.30
701 15.50 3.22
702 15.50 3.30
703 15.50 3.83
704 15.49 4.10
705 15.49 2.83
706 15.49 3.32
707 15.49 3.32
708 15.48 3.39
709 15.48 2.72
710 15.48 3.75
711 15.47 3.58
712 15.47 3.44
713 15.47 3.96
714 15.46 3.21
715 15.46 3.21
716 15.46 3.29
717 15.46 3.68
718 15.46 3.44
719 15.45 3.81
720 15.45 3.74
721 15.45 2.81
722 15.45 3.61
723 15.44 3.23
724 15.44 3.45
725 15.44 3.61
726 15.44 3.72
727 15.43 3.60
728 15.43 2.81
729 15.43 3.95
730 15.42 3.22
731 15.42 3.44
732 15.42 2.81
733 15.42 3.44
734 15.41 3.60
735 15.41 3.30
736 15.41 3.82
737 15.41 3.28
738 15.41 3.75
739 15.41 2.80
740 15.41 3.19
741 15.40 3.29
742 15.40 3.60
743 15.40 3.74
744 15.39 3.29
745 15.39 3.27
746 15.39 2.80
747 15.38 2.70
748 15.38 2.80
749 15.38 3.29
750 15.38 3.72
751 15.38 3.21
752 15.37 3.43
753 15.37 3.19
754 15.37 2.69
755 15.37 3.42
756 15.37 3.36
757 15.37 3.59
758 15.36 3.28
759 15.36 3.42
760 15.35 3.42
761 15.35 3.41
762 15.35 3.36
763 15.35 3.18
764 15.35 3.80
765 15.34 2.79
766 15.34 3.26
767 15.34 3.18
768 15.33 3.28
769 15.33 3.42
770 15.32 3.20
771 15.32 2.78
772 15.31 2.78
773 15.31 3.54
774 15.31 3.25
775 15.31 3.35
776 15.30 3.17
777 15.30 3.40
778 15.29 3.92
779 15.28 3.27
780 15.28 3.40
781 15.28 3.41
782 15.28 3.26
783 15.28 3.79
784 15.28 3.40
785 15.28 3.77
786 15.27 3.24
787 15.27 3.24
788 15.27 3.19
789 15.27 4.15
790 15.26 3.63
791 15.26 3.26
792 15.26 3.16
793 15.26 3.40
794 15.26 3.34
795 15.26 2.77
796 15.26 2.77
797 15.26 3.53
798 15.25 3.24
799 15.25 3.39
800 15.25 3.15
801 15.25 4.04
802 15.24 3.18
803 15.24 3.25
804 15.24 2.76
805 15.24 3.77
806 15.23 3.38
807 15.23 3.38
808 15.23 2.76
809 15.23 2.76
810 15.23 3.38
811 15.23 3.33
812 15.22 3.55
813 15.22 3.23
814 15.22 3.66
815 15.22 3.17
816 15.22 2.76
817 15.21 3.25
818 15.21 3.66
819 15.21 2.75
820 15.21 3.23
821 15.21 3.66
822 15.21 3.39
823 15.20 3.17
824 15.20 3.55
825 15.20 3.38
826 15.20 3.38
827 15.20 2.75
828 15.20 2.75
829 15.20 3.54
830 15.20 3.38
831 15.18 3.14
832 15.18 3.24
833 15.18 3.54
834 15.18 3.22
835 15.17 3.24
836 15.17 3.24
837 15.17 3.38
838 15.17 3.24
839 15.17 3.38
840 15.16 3.23
841 15.16 3.24
842 15.16 3.16
843 15.16 3.23
844 15.16 3.21
845 15.15 3.50
846 15.15 3.68
847 15.15 3.50
848 15.14 4.55
849 15.14 3.60
850 15.14 3.23
851 15.14 3.75
852 15.14 3.31
853 15.13 3.15
854 15.13 3.74
855 15.13 2.73
856 15.13 3.21
857 15.12 3.22
858 15.12 3.37
859 15.12 3.15
860 15.12 3.49
861 15.12 3.12
862 15.11 4.14
863 15.11 3.49
864 15.11 3.23
865 15.11 3.66
866 15.10 3.72
867 15.10 3.12
868 15.10 3.30
869 15.10 3.22
870 15.10 3.14
871 15.10 3.22
872 15.09 3.35
873 15.09 3.22
874 15.09 3.20
875 15.09 3.52
876 15.09 2.72
877 15.09 3.14
878 15.08 4.51
879 15.08 3.14
880 15.08 3.11
881 15.08 3.71
882 15.08 4.06
883 15.07 3.34
884 15.07 3.14
885 15.07 3.22
886 15.07 3.13
887 15.07 3.11
888 15.07 2.72
889 15.06 4.06
890 15.06 3.51
891 15.06 3.64
892 15.06 3.19
893 15.06 3.21
894 15.05 3.21
895 15.05 3.64
896 15.05 3.72
897 15.05 3.35
898 15.05 3.34
899 15.05 3.51
900 15.05 3.19
901 15.04 2.71
902 15.04 3.18
903 15.03 3.20
904 15.03 2.71
905 15.03 3.12
906 15.03 3.12
907 15.02 3.34
908 15.02 3.65
909 15.02 4.09
910 15.01 3.28
911 15.01 3.12
912 15.01 3.33
913 15.01 3.50
914 15.01 3.18
915 15.01 3.28
916 15.01 2.70
917 15.01 3.12
918 15.00 3.12
919 15.00 3.85
920 15.00 3.72
921 15.00 3.12
922 15.00 3.33
923 15.00 3.20
924 15.00 3.12
925 15.00 3.12
926 14.99 3.20
927 14.99 3.12
928 14.99 3.60
929 14.98 3.11
930 14.98 3.17
931 14.98 2.69
932 14.98 3.70
933 14.98 3.08
934 14.98 3.70
935 14.98 3.33
936 14.97 3.64
937 14.97 3.19
938 14.97 2.69
939 14.97 3.32
940 14.97 3.70
941 14.96 2.69
942 14.96 3.18
943 14.95 3.32
944 14.95 3.10
945 14.95 3.18
946 14.94 3.18
947 14.94 3.83
948 14.94 3.31
949 14.94 3.55
950 14.94 3.10
951 14.94 3.26
952 14.93 2.68
953 14.93 3.18
954 14.93 3.18
955 14.93 3.70
956 14.93 3.17
957 14.93 2.68
958 14.93 3.16
959 14.92 3.16
960 14.92 3.59
961 14.92 3.69
962 14.92 3.30
963 14.92 3.96
964 14.91 3.67
965 14.91 3.25
966 14.91 3.25
967 14.91 3.30
968 14.91 3.82
969 14.91 3.31
970 14.91 3.15
971 14.90 3.17
972 14.90 3.58
973 14.89 3.09
974 14.89 3.31
975 14.89 3.09
976 14.89 3.66
977 14.89 3.25
978 14.89 3.17
979 14.88 3.58
980 14.88 3.09
981 14.88 3.81
982 14.87 3.43
983 14.87 3.43
984 14.86 3.16
985 14.86 3.29
986 14.86 3.05
987 14.86 3.57
988 14.86 3.53
989 14.86 3.42
990 14.85 3.05
991 14.85 3.16
992 14.85 3.59
993 14.85 3.14
994 14.85 3.15
995 14.85 3.08
996 14.85 3.30
997 14.85 3.24
998 14.85 3.68
999 14.85 2.66
1000 14.85 3.65
1001 14.84 3.23
1002 14.84 4.04
1003 14.84 3.42
1004 14.84 3.30
1005 14.84 3.30
1006 14.84 3.23
1007 14.84 3.59
1008 14.84 3.67
1009 14.83 2.66
1010 14.83 3.23
1011 14.83 3.59
1012 14.83 3.28
1013 14.83 3.29
1014 14.83 4.40
1015 14.82 3.04
1016 14.82 3.65
1017 14.82 3.29
1018 14.82 2.65
1019 14.82 3.58
1020 14.81 3.45
1021 14.81 3.80
1022 14.81 3.66
1023 14.81 3.58
1024 14.81 3.29
1025 14.81 3.13
1026 14.81 3.28
1027 14.80 3.15
1028 14.80 3.04
1029 14.80 3.12
1030 14.80 3.22
1031 14.80 3.07
1032 14.80 3.27
1033 14.79 3.44
1034 14.79 3.58
1035 14.79 3.22
1036 14.79 3.79
1037 14.79 3.55
1038 14.78 3.64
1039 14.78 3.12
1040 14.78 3.12
1041 14.78 3.06
1042 14.77 3.03
1043 14.77 2.64
1044 14.76 3.40
1045 14.76 2.64
1046 14.76 3.40
1047 14.76 3.21
1048 14.75 3.43
1049 14.75 3.14
1050 14.75 3.58
1051 14.74 3.02
1052 14.74 3.05
1053 14.73 3.05
1054 14.73 3.65
1055 14.73 3.78
1056 14.72 3.57
1057 14.72 3.02
1058 14.72 3.10
1059 14.72 3.27
1060 14.72 3.12
1061 14.72 3.05
1062 14.72 4.06
1063 14.71 3.12
1064 14.71 3.10
1065 14.71 2.63
1066 14.71 3.05
1067 14.71 3.49
1068 14.71 3.25
1069 14.71 4.06
1070 14.70 3.13
1071 14.70 3.26
1072 14.70 3.64
1073 14.70 3.38
1074 14.69 3.10
1075 14.69 3.25
1076 14.69 3.26
1077 14.69 3.20
1078 14.69 3.42
1079 14.69 4.07
1080 14.69 3.10
1081 14.68 3.48
1082 14.68 3.52
1083 14.68 3.26
1084 14.68 3.52
1085 14.68 4.05
1086 14.68 3.55
1087 14.68 3.55
1088 14.68 3.24
1089 14.68 2.62
1090 14.67 4.41
1091 14.67 3.38
1092 14.67 4.07
1093 14.67 3.55
1094 14.66 3.60
1095 14.66 3.00
1096 14.65 3.24
1097 14.65 3.62
1098 14.65 3.19
1099 14.65 3.37
1100 14.65 3.25
1101 14.65 3.09
1102 14.65 3.11
1103 14.64 4.40
1104 14.64 3.10
1105 14.64 3.40
1106 14.64 3.75
1107 14.63 3.11
1108 14.63 3.08
1109 14.63 3.55
1110 14.63 3.11
1111 14.63 3.40
1112 14.63 3.23
1113 14.63 3.75
1114 14.62 3.89
1115 14.62 3.62
1116 14.62 3.94
1117 14.62 3.10
1118 14.62 3.53
1119 14.61 3.24
1120 14.61 3.36
1121 14.61 2.99
1122 14.61 3.99
1123 14.61 2.60
1124 14.61 3.46
1125 14.60 3.08
1126 14.60 3.18
1127 14.60 3.17
1128 14.60 3.54
1129 14.60 2.60
1130 14.60 3.02
1131 14.60 2.99
1132 14.60 3.17
1133 14.59 3.02
1134 14.59 4.05
1135 14.59 3.94
1136 14.59 2.59
1137 14.59 3.94
1138 14.59 3.99
1139 14.59 3.10
1140 14.58 3.10
1141 14.58 3.39
1142 14.58 3.09
1143 14.58 3.09
1144 14.57 3.22
1145 14.57 3.49
1146 14.56 2.59
1147 14.56 3.23
1148 14.56 4.00
1149 14.56 3.16
1150 14.55 3.35
1151 14.55 3.21
1152 14.55 3.22
1153 14.55 4.40
1154 14.55 3.16
1155 14.55 3.22
1156 14.54 3.06
1157 14.54 3.38
1158 14.54 2.97
1159 14.54 3.38
1160 14.54 3.08
1161 14.54 3.38
1162 14.54 3.21
1163 14.53 3.16
1164 14.52 3.37
1165 14.52 3.20
1166 14.52 3.37
1167 14.52 3.52
1168 14.51 4.01
1169 14.51 3.21
1170 14.51 3.21
1171 14.51 3.44
1172 14.51 3.34
1173 14.51 3.07
1174 14.51 3.48
1175 14.50 3.72
1176 14.50 3.52
1177 14.50 3.44
1178 14.50 3.52
1179 14.50 3.07
1180 14.50 3.07
1181 14.50 2.96
1182 14.50 3.20
1183 14.50 3.06
1184 14.49 4.02
1185 14.49 3.20
1186 14.49 3.07
1187 14.49 2.57
1188 14.49 3.07
1189 14.49 4.00
1190 14.49 2.96
1191 14.49 3.58
1192 14.49 3.05
1193 14.48 3.05
1194 14.48 2.96
1195 14.48 3.50
1196 14.47 3.47
1197 14.47 3.19
1198 14.47 3.50
1199 14.47 3.06
1200 14.47 3.07
1201 14.46 3.19
1202 14.46 2.56
1203 14.46 2.56
1204 14.46 3.58
1205 14.46 3.06
1206 14.45 3.58
1207 14.45 2.56
1208 14.45 3.55
1209 14.45 3.42
1210 14.45 4.27
1211 14.44 3.70
1212 14.44 3.03
1213 14.44 3.70
1214 14.43 3.13
1215 14.43 3.06
1216 14.43 3.03
1217 14.43 3.03
1218 14.42 3.05
1219 14.42 2.55
1220 14.42 3.89
1221 14.42 4.29
1222 14.42 2.55
1223 14.42 2.97
1224 14.41 3.04
1225 14.41 3.95
1226 14.41 3.05
1227 14.41 3.19
1228 14.41 3.54
1229 14.41 3.04
1230 14.40 3.34
1231 14.40 3.02
1232 14.40 3.48
1233 14.40 3.12
1234 14.40 3.45
1235 14.40 3.34
1236 14.40 3.49
1237 14.40 3.34
1238 14.40 2.97
1239 14.39 3.17
1240 14.39 3.31
1241 14.39 3.31
1242 14.39 3.04
1243 14.39 3.88
1244 14.39 3.48
1245 14.39 3.31
1246 14.39 3.31
1247 14.39 3.17
1248 14.38 3.34
1249 14.38 3.41
1250 14.38 3.17
1251 14.37 3.17
1252 14.37 3.47
1253 14.37 3.04
1254 14.36 3.16
1255 14.36 3.04
1256 14.36 3.01
1257 14.36 3.11
1258 14.36 2.53
1259 14.35 3.30
1260 14.35 3.68
1261 14.35 3.40
1262 14.35 3.17
1263 14.34 3.16
1264 14.34 3.29
1265 14.34 3.33
1266 14.34 3.03
1267 14.34 3.93
1268 14.34 3.17
1269 14.33 3.96
1270 14.33 3.93
1271 14.33 3.29
1272 14.33 3.03
1273 14.33 3.16
1274 14.33 2.53
1275 14.33 3.01
1276 14.33 3.15
1277 14.33 3.92
1278 14.32 3.98
1279 14.32 3.29
1280 14.32 3.47
1281 14.31 3.03
1282 14.31 3.00
1283 14.31 3.03
1284 14.31 3.32
1285 14.30 3.15
1286 14.30 3.81
1287 14.30 2.91
1288 14.30 3.03
1289 14.30 3.28
1290 14.29 3.86
1291 14.29 3.45
1292 14.29 3.38
1293 14.29 3.10
1294 14.29 3.16
1295 14.29 3.02
1296 14.29 3.28
1297 14.29 3.14
1298 14.29 3.46
1299 14.29 3.46
1300 14.28 3.02
1301 14.28 3.10
1302 14.28 2.99
1303 14.28 3.14
1304 14.28 2.94
1305 14.28 2.94
1306 14.28 3.02
1307 14.28 3.46
1308 14.28 3.51
1309 14.28 3.53
1310 14.28 3.66
1311 14.28 3.51
1312 14.27 3.01
1313 14.27 2.90
1314 14.27 3.38
1315 14.27 3.53
1316 14.27 3.53
1317 14.27 3.01
1318 14.26 3.01
1319 14.26 3.15
1320 14.26 3.42
1321 14.26 3.02
1322 14.26 3.02
1323 14.26 3.38
1324 14.26 3.38
1325 14.26 3.90
1326 14.25 3.14
1327 14.25 3.09
1328 14.25 3.13
1329 14.25 3.66
1330 14.25 3.37
1331 14.25 3.96
1332 14.25 3.27
1333 14.25 3.13
1334 14.25 3.45
1335 14.24 3.27
1336 14.24 3.13
1337 14.23 3.30
1338 14.23 3.30
1339 14.23 3.27
1340 14.23 3.01
1341 14.23 3.27
1342 14.23 3.50
1343 14.23 3.37
1344 14.23 3.00
1345 14.23 3.13
1346 14.22 3.14
1347 14.22 3.44
1348 14.22 3.08
1349 14.22 3.65
1350 14.22 2.92
1351 14.22 2.99
1352 14.22 2.98
1353 14.21 2.99
1354 14.21 3.30
1355 14.21 3.40
1356 14.21 2.89
1357 14.20 3.36
1358 14.20 3.29
1359 14.20 2.97
1360 14.20 3.29
1361 14.19 2.92
1362 14.19 3.00
1363 14.19 3.83
1364 14.19 3.51
1365 14.19 3.26
1366 14.19 2.99
1367 14.19 3.29
1368 14.19 3.44
1369 14.19 3.40
1370 14.18 3.64
1371 14.18 3.13
1372 14.18 2.91
1373 14.18 3.40
1374 14.18 2.97
1375 14.17 3.51
1376 14.17 3.13
1377 14.17 2.97
1378 14.17 3.11
1379 14.16 3.11
1380 14.16 3.07
1381 14.16 3.50
1382 14.16 3.35
1383 14.16 2.91
1384 14.15 3.11
1385 14.15 3.11
1386 14.15 3.35
1387 14.15 3.11
1388 14.15 2.87
1389 14.15 3.11
1390 14.15 3.63
1391 14.15 3.11
1392 14.15 2.99
1393 14.14 3.50
1394 14.14 3.93
1395 14.14 3.50
1396 14.14 3.42
1397 14.13 3.12
1398 14.13 3.50
1399 14.13 2.98
1400 14.13 3.10
1401 14.13 3.06
1402 14.12 3.42
1403 14.12 3.12
1404 14.12 3.10
1405 14.12 3.10
1406 14.12 3.24
1407 14.12 3.27
1408 14.11 3.12
1409 14.11 3.47
1410 14.10 3.34
1411 14.10 2.86
1412 14.10 3.11
1413 14.10 3.49
1414 14.10 3.33
1415 14.10 3.27
1416 14.10 2.98
1417 14.10 3.10
1418 14.09 3.46
1419 14.09 3.87
1420 14.09 3.49
1421 14.09 2.95
1422 14.09 3.87
1423 14.09 3.87
1424 14.09 2.89
1425 14.09 3.05
1426 14.08 2.89
1427 14.08 3.49
1428 14.08 2.96
1429 14.08 3.40
1430 14.08 3.37
1431 14.07 3.33
1432 14.07 3.09
1433 14.07 3.90
1434 14.07 3.48
1435 14.07 3.22
1436 14.06 2.97
1437 14.06 3.22
1438 14.06 3.48
1439 14.06 3.22
1440 14.06 3.10
1441 14.05 3.48
1442 14.05 3.45
1443 14.05 3.08
1444 14.05 3.26
1445 14.05 3.40
1446 14.05 2.95
1447 14.05 2.95
1448 14.05 3.22
1449 14.05 3.48
1450 14.05 3.25
1451 14.04 3.48
1452 14.04 3.48
1453 14.04 3.36
1454 14.04 2.84
1455 14.04 3.47
1456 14.04 3.45
1457 14.04 3.60
1458 14.03 3.47
1459 14.03 3.39
1460 14.02 2.84
1461 14.02 3.44
1462 14.02 3.09
1463 14.02 3.39
1464 14.02 3.21
1465 14.01 3.73
1466 14.01 2.87
1467 14.01 2.94
1468 14.00 3.35
1469 14.00 3.09
1470 14.00 2.94
1471 14.00 3.21
1472 14.00 3.44
1473 14.00 3.07
1474 14.00 3.24
1475 14.00 2.92
1476 13.99 3.86
1477 13.99 3.07
1478 13.99 3.59
1479 13.99 4.26
1480 13.99 2.94
1481 13.99 3.38
1482 13.99 3.07
1483 13.98 3.02
1484 13.98 3.08
1485 13.98 3.59
1486 13.98 3.31
1487 13.98 2.93
1488 13.97 2.92
1489 13.97 3.06
1490 13.97 3.87
1491 13.97 3.88
1492 13.97 3.20
1493 13.96 3.34
1494 13.96 3.38
1495 13.95 3.77
1496 13.95 3.38
1497 13.95 3.06
1498 13.95 3.34
1499 13.94 2.93
1500 13.94 3.45
1501 13.94 3.06
1502 13.94 2.94
1503 13.94 2.92
1504 13.93 2.92
1505 13.93 3.58
1506 13.93 3.45
1507 13.93 3.05
1508 13.93 2.93
1509 13.92 3.19
1510 13.92 3.45
1511 13.92 3.33
1512 13.91 3.87
1513 13.91 2.92
1514 13.91 3.57
1515 13.91 3.18
1516 13.91 3.00
1517 13.90 2.93
1518 13.90 3.22
1519 13.90 3.28
1520 13.90 3.32
1521 13.90 3.05
1522 13.89 3.28
1523 13.89 3.36
1524 13.89 3.36
1525 13.89 2.90
1526 13.89 3.86
1527 13.89 3.70
1528 13.89 3.35
1529 13.89 2.84
1530 13.89 3.56
1531 13.88 3.43
1532 13.88 3.32
1533 13.87 2.84
1534 13.87 3.21
1535 13.87 2.92
1536 13.87 4.20
1537 13.87 3.43
1538 13.87 2.91
1539 13.87 3.36
1540 13.86 3.21
1541 13.86 3.86
1542 13.86 3.05
1543 13.86 3.17
1544 13.86 3.04
1545 13.86 3.40
1546 13.86 2.83
1547 13.86 3.17
1548 13.86 3.04
1549 13.86 3.05
1550 13.85 2.99
1551 13.85 3.27
1552 13.85 2.90
1553 13.85 3.34
1554 13.84 2.99
1555 13.84 2.83
1556 13.84 3.43
1557 13.84 3.27
1558 13.83 3.74
1559 13.83 3.43
1560 13.83 2.90
1561 13.83 3.40
1562 13.83 2.82
1563 13.82 3.26
1564 13.82 3.04
1565 13.82 3.04
1566 13.81 3.04
1567 13.81 3.20
1568 13.81 3.34
1569 13.81 3.30
1570 13.81 4.13
1571 13.81 2.88
1572 13.81 4.21
1573 13.81 2.90
1574 13.81 3.19
1575 13.80 3.02
1576 13.80 2.90
1577 13.80 3.33
1578 13.80 3.19
1579 13.79 3.34
1580 13.79 2.87
1581 13.79 3.03
1582 13.79 3.68
1583 13.79 3.15
1584 13.79 3.03
1585 13.79 2.87
1586 13.78 2.97
1587 13.78 2.90
1588 13.78 3.41
1589 13.78 3.38
1590 13.78 3.02
1591 13.78 3.41
1592 13.77 3.33
1593 13.77 4.33
1594 13.77 2.88
1595 13.77 3.41
1596 13.77 3.72
1597 13.77 3.38
1598 13.77 2.89
1599 13.77 3.15
1600 13.77 2.89
1601 13.77 2.81
1602 13.76 3.25
1603 13.76 3.01
1604 13.76 3.32
1605 13.76 3.25
1606 13.76 3.82
1607 13.76 3.67
1608 13.75 3.25
1609 13.75 3.78
1610 13.74 3.82
1611 13.74 3.77
1612 13.74 2.86
1613 13.74 3.82
1614 13.74 3.79
1615 13.74 3.37
1616 13.73 2.80
1617 13.73 2.86
1618 13.73 3.14
1619 13.73 3.52
1620 13.73 3.78
1621 13.72 3.79
1622 13.72 2.96
1623 13.72 2.80
1624 13.72 2.85
1625 13.72 3.79
1626 13.72 3.32
1627 13.72 3.24
1628 13.72 3.39
1629 13.71 3.40
1630 13.71 3.37
1631 13.71 3.00
1632 13.70 2.88
1633 13.70 3.23
1634 13.70 2.88
1635 13.70 3.00
1636 13.70 3.76
1637 13.70 3.31
1638 13.70 3.27
1639 13.69 3.65
1640 13.69 2.86
1641 13.69 3.27
1642 13.69 3.16
1643 13.69 3.36
1644 13.69 3.01
1645 13.69 3.23
1646 13.69 3.39
1647 13.69 3.01
1648 13.69 2.87
1649 13.68 2.79
1650 13.68 2.86
1651 13.68 3.70
1652 13.68 3.38
1653 13.68 3.16
1654 13.68 2.79
1655 13.68 3.27
1656 13.68 2.79
1657 13.68 3.38
1658 13.67 2.99
1659 13.67 2.99
1660 13.67 3.39
1661 13.67 3.01
1662 13.67 3.36
1663 13.67 3.51
1664 13.67 3.69
1665 13.67 3.27
1666 13.66 3.38
1667 13.66 3.51
1668 13.66 3.16
1669 13.66 2.78
1670 13.66 3.30
1671 13.66 3.30
1672 13.66 3.30
1673 13.66 3.76
1674 13.65 3.51
1675 13.65 2.87
1676 13.65 2.94
1677 13.65 2.98
1678 13.65 2.78
1679 13.65 2.85
1680 13.65 3.69
1681 13.64 3.00
1682 13.64 2.85
1683 13.64 2.94
1684 13.64 3.75
1685 13.64 3.29
1686 13.64 2.86
1687 13.64 3.64
1688 13.64 2.86
1689 13.63 3.37
1690 13.63 3.64
1691 13.63 2.93
1692 13.63 2.77
1693 13.63 3.34
1694 13.62 2.99
1695 13.62 3.50
1696 13.62 3.34
1697 13.62 2.86
1698 13.62 3.15
1699 13.62 3.37
1700 13.62 2.84
1701 13.62 3.37
1702 13.62 3.25
1703 13.61 3.29
1704 13.61 3.76
1705 13.61 2.93
1706 13.61 3.63
1707 13.60 3.21
1708 13.60 3.25
1709 13.60 3.14
1710 13.60 2.99
1711 13.59 2.76
1712 13.59 3.25
1713 13.58 3.36
1714 13.58 2.97
1715 13.58 2.85
1716 13.57 3.24
1717 13.57 3.75
1718 13.57 2.98
1719 13.57 2.76
1720 13.57 3.28
1721 13.57 3.10
1722 13.57 3.20
1723 13.57 3.36
1724 13.57 3.20
1725 13.57 4.12
1726 13.57 3.24
1727 13.57 3.28
1728 13.56 3.24
1729 13.56 3.74
1730 13.56 2.83
1731 13.56 2.84
1732 13.56 3.20
1733 13.55 3.13
1734 13.55 2.96
1735 13.55 3.36
1736 13.55 3.28
1737 13.55 2.96
1738 13.55 3.13
1739 13.55 2.97
1740 13.54 3.32
1741 13.54 2.84
1742 13.54 3.09
1743 13.53 3.66
1744 13.53 3.48
1745 13.53 2.97
1746 13.53 2.97
1747 13.53 2.75
1748 13.53 3.12
1749 13.53 2.95
1750 13.52 2.91
1751 13.52 3.77
1752 13.52 3.26
1753 13.52 3.73
1754 13.52 2.83
1755 13.52 3.34
1756 13.52 3.35
1757 13.52 3.26
1758 13.52 2.75
1759 13.52 3.23
1760 13.52 3.32
1761 13.52 3.26
1762 13.52 2.75
1763 13.52 3.26
1764 13.52 2.97
1765 13.52 3.76
1766 13.52 3.12
1767 13.51 2.95
1768 13.51 2.97
1769 13.51 2.97
1770 13.51 3.19
1771 13.51 3.76
1772 13.51 3.34
1773 13.51 4.14
1774 13.50 3.76
1775 13.50 3.12
1776 13.50 3.34
1777 13.50 2.90
1778 13.50 2.83
1779 13.50 2.74
1780 13.50 2.81
1781 13.49 3.34
1782 13.49 2.81
1783 13.49 3.11
1784 13.49 3.64
1785 13.49 3.26
1786 13.49 2.74
1787 13.48 3.60
1788 13.48 3.22
1789 13.48 3.26
1790 13.48 2.94
1791 13.48 3.71
1792 13.47 2.74
1793 13.47 2.82
1794 13.47 2.73
1795 13.47 3.07
1796 13.47 3.46
1797 13.47 3.22
1798 13.46 3.07
1799 13.46 3.17
1800 13.46 3.75
1801 13.46 4.02
1802 13.46 3.21
1803 13.46 3.25
1804 13.46 3.11
1805 13.46 2.80
1806 13.45 3.07
1807 13.45 3.75
1808 13.45 3.46
1809 13.45 3.21
1810 13.45 3.30
1811 13.45 3.17
1812 13.45 3.17
1813 13.45 3.21
1814 13.45 3.21
1815 13.44 3.24
1816 13.44 3.74
1817 13.44 3.07
1818 13.44 3.07
1819 13.44 3.33
1820 13.43 3.17
1821 13.43 2.89
1822 13.43 2.72
1823 13.43 3.25
1824 13.43 2.94
1825 13.42 3.16
1826 13.42 2.92
1827 13.42 2.79
1828 13.42 3.29
1829 13.42 3.16
1830 13.41 2.94
1831 13.41 3.24
1832 13.41 2.88
1833 13.41 3.09
1834 13.41 3.16
1835 13.41 3.16
1836 13.41 2.81
1837 13.41 2.79
1838 13.40 3.32
1839 13.40 3.24
1840 13.40 2.92
1841 13.40 3.32
1842 13.40 3.16
1843 13.40 2.79
1844 13.40 3.73
1845 13.40 3.09
1846 13.40 2.88
1847 13.40 3.31
1848 13.39 3.31
1849 13.39 3.32
1850 13.39 3.29
1851 13.39 3.32
1852 13.39 2.88
1853 13.39 2.71
1854 13.39 3.09
1855 13.39 2.94
1856 13.39 3.32
1857 13.39 2.92
1858 13.38 2.78
1859 13.38 3.69
1860 13.38 3.62
1861 13.37 3.23
1862 13.37 2.71
1863 13.37 3.61
1864 13.37 2.93
1865 13.37 3.15
1866 13.37 2.87
1867 13.37 3.43
1868 13.36 3.23
1869 13.36 2.91
1870 13.36 3.15
1871 13.36 2.87
1872 13.36 3.72
1873 13.35 3.19
1874 13.35 3.23
1875 13.35 3.31
1876 13.35 2.91
1877 13.34 2.87
1878 13.34 3.08
1879 13.34 3.68
1880 13.34 3.68
1881 13.34 3.60
1882 13.34 2.86
1883 13.34 2.86
1884 13.33 2.90
1885 13.33 3.14
1886 13.33 3.07
1887 13.33 3.14
1888 13.33 3.72
1889 13.33 3.69
1890 13.32 3.27
1891 13.32 4.09
1892 13.32 3.67
1893 13.32 3.07
1894 13.32 3.60
1895 13.32 3.21
1896 13.32 2.78
1897 13.31 3.18
1898 13.31 2.90
1899 13.31 3.60
1900 13.31 3.42
1901 13.31 2.92
1902 13.31 3.60
1903 13.31 3.17
1904 13.31 2.90
1905 13.31 3.22
1906 13.30 2.91
1907 13.30 3.21
1908 13.30 2.78
1909 13.30 3.59
1910 13.29 2.85
1911 13.29 3.06
1912 13.29 3.21
1913 13.29 3.29
1914 13.28 3.06
1915 13.28 3.17
1916 13.28 3.41
1917 13.28 2.89
1918 13.28 3.66
1919 13.28 2.76
1920 13.28 3.68
1921 13.27 4.08
1922 13.27 2.89
1923 13.27 3.02
1924 13.27 3.21
1925 13.26 3.16
1926 13.26 3.02
1927 13.26 3.06
1928 13.26 3.20
1929 13.26 3.66
1930 13.26 3.66
1931 13.26 2.90
1932 13.26 2.75
1933 13.26 3.66
1934 13.25 2.68
1935 13.25 3.69
1936 13.25 3.20
1937 13.25 3.99
1938 13.25 3.54
1939 13.24 2.88
1940 13.24 3.25
1941 13.24 3.27
1942 13.24 3.20
1943 13.24 3.16
1944 13.24 2.75
1945 13.24 3.65
1946 13.24 3.65
1947 13.24 3.40
1948 13.24 3.69
1949 13.24 3.65
1950 13.23 3.69
1951 13.23 3.05
1952 13.23 3.69
1953 13.23 2.67
1954 13.22 3.27
1955 13.22 3.24
1956 13.22 3.05
1957 13.22 3.57
1958 13.22 3.05
1959 13.22 2.76
1960 13.22 2.76
1961 13.22 3.40
1962 13.21 3.40
1963 13.21 2.83
1964 13.21 3.11
1965 13.21 2.83
1966 13.21 2.87
1967 13.21 3.15
1968 13.21 2.89
1969 13.21 3.68
1970 13.20 2.83
1971 13.20 2.89
1972 13.20 2.75
1973 13.20 3.39
1974 13.19 3.64
1975 13.19 3.39
1976 13.19 3.11
1977 13.19 3.23
1978 13.19 2.66
1979 13.19 3.57
1980 13.19 2.87
1981 13.19 3.27
1982 13.19 4.03
1983 13.18 3.18
1984 13.18 2.83
1985 13.18 3.10
1986 13.18 2.66
1987 13.18 3.64
1988 13.18 3.18
1989 13.18 3.23
1990 13.18 3.10
1991 13.17 2.82
1992 13.17 2.75
1993 13.17 3.56
1994 13.17 2.73
1995 13.17 4.05
1996 13.17 2.88
1997 13.17 3.14
1998 13.16 3.10
1999 13.16 3.23
2000 13.16 2.73
2001 13.16 2.82
2002 13.16 3.17
2003 13.16 2.88
2004 13.16 2.66
2005 13.16 3.64
2006 13.16 3.63
2007 13.16 3.95
2008 13.16 3.10
2009 13.16 2.86
2010 13.15 3.23
2011 13.15 2.73
2012 13.15 3.67
2013 13.15 3.26
2014 13.15 2.86
2015 13.14 4.05
2016 13.14 3.17
2017 13.14 3.17
2018 13.14 3.13
2019 13.14 3.17
2020 13.14 3.25
2021 13.14 3.22
2022 13.13 3.09
2023 13.13 3.63
2024 13.13 3.17
2025 13.13 3.13
2026 13.13 3.25
2027 13.13 3.13
2028 13.13 2.74
2029 13.13 3.17
2030 13.13 2.72
2031 13.12 3.62
2032 13.12 2.85
2033 13.12 3.16
2034 13.12 2.73
2035 13.12 3.02
2036 13.12 3.22
2037 13.11 3.25
2038 13.11 3.66
2039 13.11 3.25
2040 13.11 2.71
2041 13.11 3.21
2042 13.11 3.62
2043 13.10 2.86
2044 13.10 3.50
2045 13.10 3.37
2046 13.10 3.24
2047 13.10 3.08
2048 13.10 2.80
2049 13.10 2.80
2050 13.10 3.62
2051 13.10 2.71
2052 13.09 3.16
2053 13.09 2.86
2054 13.09 3.62
2055 13.09 3.24
2056 13.09 3.50
2057 13.09 2.84
2058 13.09 3.65
2059 13.09 2.71
2060 13.08 3.63
2061 13.08 3.36
2062 13.08 3.16
2063 13.08 3.93
2064 13.08 3.54
2065 13.08 3.65
2066 13.08 2.63
2067 13.07 3.01
2068 13.07 3.24
2069 13.07 3.01
2070 13.07 2.80
2071 13.07 3.24
2072 13.07 3.23
2073 13.07 3.16
2074 13.07 3.36
2075 13.06 2.83
2076 13.06 3.53
2077 13.06 3.20
2078 13.06 2.63
2079 13.06 3.15
2080 13.06 3.11
2081 13.06 3.49
2082 13.06 3.92
2083 13.06 2.83
2084 13.05 2.79
2085 13.05 3.11
2086 13.05 3.61
2087 13.05 3.53
2088 13.05 3.11
2089 13.05 3.64
2090 13.05 3.64
2091 13.05 3.20
2092 13.04 3.64
2093 13.04 2.85
2094 13.04 2.70
2095 13.04 3.14
2096 13.04 3.20
2097 13.04 3.07
2098 13.04 2.71
2099 13.04 3.23
2100 13.04 2.63
2101 13.04 3.64
2102 13.03 2.69
2103 13.03 2.83
2104 13.03 3.14
2105 13.03 3.00
2106 13.03 3.52
2107 13.03 3.23
2108 13.03 2.83
2109 13.03 3.00
2110 13.03 3.19
2111 13.03 3.48
2112 13.03 3.06
2113 13.02 2.71
2114 13.02 3.22
2115 13.02 3.60
2116 13.02 4.01
2117 13.02 3.06
2118 13.02 3.23
2119 13.02 3.14
2120 13.02 3.63
2121 13.01 2.78
2122 13.01 3.06
2123 13.01 2.78
2124 13.01 2.78
2125 13.00 3.06
2126 13.00 2.71
2127 13.00 3.48
2128 13.00 2.69
2129 13.00 2.69
2130 13.00 3.22
2131 13.00 3.06
2132 13.00 3.06
2133 13.00 3.10
2134 13.00 3.10
2135 12.99 3.06
2136 12.99 2.70
2137 12.99 2.82
2138 12.99 2.95
2139 12.99 2.99
2140 12.99 2.99
2141 12.99 3.14
2142 12.99 3.21
2143 12.98 3.21
2144 12.98 3.21
2145 12.98 2.95
2146 12.98 3.90
2147 12.98 3.51
2148 12.98 3.90
2149 12.97 3.13
2150 12.97 2.95
2151 12.97 3.91
2152 12.97 3.13
2153 12.97 3.13
2154 12.96 2.83
2155 12.96 3.20
2156 12.96 3.05
2157 12.96 2.83
2158 12.96 3.21
2159 12.96 2.94
2160 12.96 2.94
2161 12.96 2.69
2162 12.96 2.77
2163 12.95 2.81
2164 12.95 3.91
2165 12.95 2.81
2166 12.95 3.08
2167 12.94 3.50
2168 12.94 3.12
2169 12.94 3.33
2170 12.94 3.50
2171 12.94 2.98
2172 12.94 3.04
2173 12.93 3.04
2174 12.93 3.12
2175 12.93 3.17
2176 12.93 2.82
2177 12.93 3.12
2178 12.93 2.80
2179 12.93 3.19
2180 12.93 2.94
2181 12.92 3.20
2182 12.92 2.93
2183 12.92 3.46
2184 12.92 3.08
2185 12.92 3.89
2186 12.92 3.11
2187 12.91 3.57
2188 12.91 2.76
2189 12.91 3.57
2190 12.91 3.46
2191 12.91 3.61
2192 12.90 2.82
2193 12.90 3.19
2194 12.90 3.57
2195 12.90 2.68
2196 12.90 3.03
2197 12.90 2.79
2198 12.90 3.11
2199 12.90 2.96
2200 12.90 3.60
2201 12.90 3.03
2202 12.89 2.96
2203 12.89 2.75
2204 12.89 2.96
2205 12.89 2.68
2206 12.89 3.11
2207 12.88 3.89
2208 12.88 2.68
2209 12.88 2.75
2210 12.88 3.07
2211 12.88 3.89
2212 12.88 2.79
2213 12.88 3.18
2214 12.88 3.03
2215 12.87 3.48
2216 12.87 3.56
2217 12.87 2.96
2218 12.87 3.48
2219 12.87 2.75
2220 12.87 3.48
2221 12.87 2.75
2222 12.86 3.18
2223 12.86 3.56
2224 12.86 2.67
2225 12.86 3.88
2226 12.86 2.96
2227 12.86 3.06
2228 12.85 3.48
2229 12.85 3.02
2230 12.85 2.78
2231 12.85 3.10
2232 12.85 3.19
2233 12.85 3.10
2234 12.84 3.10
2235 12.84 3.55
2236 12.84 3.10
2237 12.84 3.44
2238 12.84 3.56
2239 12.84 2.80
2240 12.84 3.06
2241 12.83 3.17
2242 12.83 2.78
2243 12.83 3.14
2244 12.83 3.09
2245 12.82 3.09
2246 12.82 3.01
2247 12.82 2.74
2248 12.82 3.87
2249 12.81 3.43
2250 12.81 3.18
2251 12.81 3.43
2252 12.81 3.09
2253 12.81 2.77
2254 12.81 2.73
2255 12.81 3.05
2256 12.81 3.29
2257 12.81 3.43
2258 12.80 3.18
2259 12.80 2.90
2260 12.80 3.54
2261 12.80 3.05
2262 12.80 3.17
2263 12.80 3.86
2264 12.80 3.29
2265 12.79 2.65
2266 12.79 3.86
2267 12.79 3.92
2268 12.79 3.16
2269 12.79 2.73
2270 12.79 2.90
2271 12.79 3.46
2272 12.79 3.16
2273 12.79 3.29
2274 12.78 2.90
2275 12.78 3.08
2276 12.78 3.04
2277 12.78 2.65
2278 12.78 3.00
2279 12.78 2.90
2280 12.78 2.73
2281 12.78 3.46
2282 12.78 3.85
2283 12.78 3.08
2284 12.77 3.08
2285 12.77 3.57
2286 12.77 3.57
2287 12.77 3.17
2288 12.77 3.04
2289 12.77 2.89
2290 12.77 3.17
2291 12.76 3.42
2292 12.76 3.28
2293 12.76 3.08
2294 12.76 3.00
2295 12.76 2.76
2296 12.76 3.04
2297 12.75 3.12
2298 12.75 3.07
2299 12.75 3.42
2300 12.75 3.85
2301 12.75 3.07
2302 12.75 3.57
2303 12.75 3.07
2304 12.75 2.64
2305 12.75 2.64
2306 12.74 2.99
2307 12.74 3.16
2308 12.74 3.53
2309 12.74 3.07
2310 12.74 2.72
2311 12.74 3.85
2312 12.74 3.16
2313 12.73 3.56
2314 12.73 3.56
2315 12.73 3.41
2316 12.73 2.75
2317 12.73 3.16
2318 12.73 3.54
2319 12.73 3.14
2320 12.72 3.27
2321 12.72 2.88
2322 12.72 2.63
2323 12.71 3.02
2324 12.71 3.11
2325 12.71 2.98
2326 12.70 3.27
2327 12.70 3.55
2328 12.70 3.14
2329 12.70 3.44
2330 12.70 2.88
2331 12.70 3.14
2332 12.70 3.11
2333 12.70 3.11
2334 12.69 3.14
2335 12.69 3.52
2336 12.69 3.06
2337 12.69 3.14
2338 12.69 3.40
2339 12.69 2.63
2340 12.69 3.40
2341 12.68 3.40
2342 12.68 3.83
2343 12.68 3.15
2344 12.68 3.06
2345 12.68 3.02
2346 12.68 2.98
2347 12.68 3.15
2348 12.68 3.52
2349 12.67 3.40
2350 12.67 2.97
2351 12.66 2.87
2352 12.66 3.10
2353 12.66 2.97
2354 12.66 2.70
2355 12.66 3.39
2356 12.65 3.01
2357 12.65 3.10
2358 12.65 3.52
2359 12.65 3.42
2360 12.65 3.54
2361 12.64 2.62
2362 12.64 3.52
2363 12.64 3.14
2364 12.63 3.04
2365 12.63 3.50
2366 12.63 3.39
2367 12.63 3.13
2368 12.63 2.96
2369 12.63 3.50
2370 12.63 3.51
2371 12.63 3.12
2372 12.63 3.12
2373 12.62 3.12
2374 12.62 3.38
2375 12.62 3.25
2376 12.62 3.13
2377 12.62 2.96
2378 12.62 3.00
2379 12.62 3.50
2380 12.62 2.61
2381 12.62 2.89
2382 12.62 2.96
2383 12.62 2.72
2384 12.62 2.96
2385 12.62 3.38
2386 12.61 2.69
2387 12.61 3.41
2388 12.61 4.03
2389 12.60 3.50
2390 12.60 2.96
2391 12.60 3.09
2392 12.60 3.11
2393 12.60 3.50
2394 12.60 3.11
2395 12.59 3.24
2396 12.59 3.03
2397 12.59 3.11
2398 12.59 2.89
2399 12.58 3.03
2400 12.58 3.50
2401 12.58 3.49
2402 12.58 3.49
2403 12.58 3.08
2404 12.58 3.40
2405 12.58 3.11
2406 12.58 2.71
2407 12.58 2.95
2408 12.58 3.24
2409 12.58 3.11
2410 12.58 3.03
2411 12.58 3.49
2412 12.57 3.03
2413 12.57 2.71
2414 12.57 3.03
2415 12.57 3.37
2416 12.57 3.49
2417 12.56 3.03
2418 12.56 3.10
2419 12.56 3.03
2420 12.56 2.95
2421 12.56 3.37
2422 12.56 3.07
2423 12.56 3.12
2424 12.56 3.80
2425 12.56 2.71
2426 12.55 2.94
2427 12.55 2.98
2428 12.55 2.70
2429 12.55 3.11
2430 12.55 3.49
2431 12.55 3.49
2432 12.55 3.02
2433 12.55 2.84
2434 12.55 2.70
2435 12.55 3.23
2436 12.55 3.49
2437 12.55 2.84
2438 12.55 3.02
2439 12.54 3.11
2440 12.54 3.48
2441 12.54 2.87
2442 12.54 3.49
2443 12.54 2.59
2444 12.53 3.39
2445 12.53 2.94
2446 12.53 2.84
2447 12.53 2.98
2448 12.53 2.98
2449 12.52 3.09
2450 12.52 3.09
2451 12.52 3.02
2452 12.52 3.36
2453 12.52 2.66
2454 12.52 2.98
2455 12.52 3.36
2456 12.52 3.48
2457 12.51 3.06
2458 12.51 2.87
2459 12.51 2.58
2460 12.51 3.48
2461 12.51 3.10
2462 12.50 3.22
2463 12.50 3.22
2464 12.50 3.09
2465 12.50 3.06
2466 12.49 3.21
2467 12.49 2.86
2468 12.49 3.88
2469 12.49 2.69
2470 12.49 3.50
2471 12.49 3.48
2472 12.49 2.65
2473 12.49 2.86
2474 12.49 3.47
2475 12.49 3.35
2476 12.48 2.69
2477 12.48 2.69
2478 12.48 3.47
2479 12.48 3.49
2480 12.48 3.01
2481 12.47 3.00
2482 12.47 2.65
2483 12.47 3.46
2484 12.47 2.96
2485 12.47 3.09
2486 12.46 3.00
2487 12.46 3.09
2488 12.46 3.37
2489 12.46 3.46
2490 12.46 3.09
2491 12.46 3.46
2492 12.45 3.00
2493 12.45 2.68
2494 12.45 2.64
2495 12.45 3.77
2496 12.44 2.68
2497 12.44 3.07
2498 12.44 3.77
2499 12.44 3.04
2500 12.44 3.48
2501 12.44 2.85
2502 12.43 2.85
2503 12.43 2.99
2504 12.43 2.91
2505 12.43 2.81
2506 12.43 3.48
2507 12.42 3.33
2508 12.42 3.20
2509 12.42 3.04
2510 12.42 3.33
2511 12.42 2.99
2512 12.41 3.07
2513 12.41 2.99
2514 12.41 2.95
2515 12.41 3.08
2516 12.41 3.45
2517 12.41 2.99
2518 12.40 2.95
2519 12.40 3.48
2520 12.40 3.36
2521 12.40 3.33
2522 12.40 3.03
2523 12.40 3.76
2524 12.39 3.33
2525 12.39 3.76
2526 12.39 2.55
2527 12.39 3.03
2528 12.38 2.98
2529 12.38 2.90
2530 12.38 2.98
2531 12.38 2.55
2532 12.38 3.32
2533 12.38 3.03
2534 12.38 3.47
2535 12.37 3.18
2536 12.37 2.98
2537 12.37 2.94
2538 12.37 2.90
2539 12.37 2.98
2540 12.37 3.03
2541 12.37 3.07
2542 12.37 3.32
2543 12.37 3.47
2544 12.37 3.07
2545 12.37 3.35
2546 12.37 3.75
2547 12.37 3.75
2548 12.37 3.44
2549 12.36 3.81
2550 12.36 3.35
2551 12.36 3.44
2552 12.36 3.18
2553 12.36 2.90
2554 12.36 3.46
2555 12.36 3.05
2556 12.36 3.47
2557 12.36 3.75
2558 12.36 2.98
2559 12.36 3.85
2560 12.36 3.32
2561 12.36 2.98
2562 12.35 2.98
2563 12.35 3.07
2564 12.35 3.44
2565 12.35 2.97
2566 12.35 2.89
2567 12.35 3.06
2568 12.34 3.18
2569 12.34 2.62
2570 12.34 3.44
2571 12.34 2.65
2572 12.34 3.34
2573 12.34 3.43
2574 12.34 3.34
2575 12.33 2.89
2576 12.33 2.89
2577 12.33 2.65
2578 12.32 3.31
2579 12.32 3.31
2580 12.32 2.89
2581 12.32 3.45
2582 12.32 3.06
2583 12.32 3.01
2584 12.31 3.06
2585 12.31 3.04
2586 12.31 2.61
2587 12.31 3.06
2588 12.31 3.43
2589 12.31 3.04
2590 12.30 3.33
2591 12.30 2.92
2592 12.30 2.61
2593 12.30 3.45
2594 12.30 2.64
2595 12.30 2.96
2596 12.29 3.03
2597 12.29 2.64
2598 12.29 3.80
2599 12.29 2.64
2600 12.29 3.01
2601 12.29 3.05
2602 12.28 3.03
2603 12.28 2.96
2604 12.28 3.33
2605 12.28 3.45
2606 12.28 3.42
2607 12.28 3.73
2608 12.28 3.00
2609 12.28 2.87
2610 12.28 2.96
2611 12.27 3.32
2612 12.27 2.60
2613 12.27 2.52
2614 12.27 2.52
2615 12.27 2.95
2616 12.27 3.44
2617 12.27 3.45
2618 12.27 2.87
2619 12.27 3.41
2620 12.26 2.95
2621 12.26 3.41
2622 12.25 2.95
2623 12.25 3.79
2624 12.25 2.87
2625 12.25 3.72
2626 12.25 3.02
2627 12.25 3.02
2628 12.25 3.43
2629 12.25 2.63
2630 12.24 3.43
2631 12.24 2.87
2632 12.24 3.42
2633 12.24 3.41
2634 12.24 3.04
2635 12.24 3.02
2636 12.24 3.44
2637 12.24 2.86
2638 12.23 2.59
2639 12.23 2.90
2640 12.23 3.31
2641 12.23 2.99
2642 12.23 3.04
2643 12.23 3.78
2644 12.23 2.99
2645 12.23 2.59
2646 12.23 3.41
2647 12.23 2.86
2648 12.23 3.40
2649 12.23 2.99
2650 12.22 2.94
2651 12.22 2.94
2652 12.22 3.31
2653 12.22 3.02
2654 12.22 3.02
2655 12.21 2.94
2656 12.21 2.99
2657 12.21 3.41
2658 12.21 3.92
2659 12.21 2.90
2660 12.21 2.58
2661 12.21 2.94
2662 12.20 3.03
2663 12.20 3.40
2664 12.20 2.62
2665 12.20 3.01
2666 12.20 3.81
2667 12.20 3.28
2668 12.20 2.61
2669 12.20 2.85
2670 12.19 2.85
2671 12.19 2.58
2672 12.19 3.71
2673 12.19 2.85
2674 12.19 2.93
2675 12.19 2.58
2676 12.19 3.70
2677 12.19 3.70
2678 12.19 2.61
2679 12.19 2.98
2680 12.18 2.93
2681 12.18 3.01
2682 12.18 2.98
2683 12.18 3.70
2684 12.18 3.30
2685 12.18 2.85
2686 12.18 2.93
2687 12.17 3.27
2688 12.17 2.58
2689 12.17 2.58
2690 12.17 3.39
2691 12.16 2.85
2692 12.16 3.29
2693 12.16 3.80
2694 12.16 3.76
2695 12.16 2.88
2696 12.16 3.39
2697 12.16 3.41
2698 12.16 3.80
2699 12.16 3.29
2700 12.15 3.69
2701 12.15 2.92
2702 12.15 2.84
2703 12.15 3.02
2704 12.15 2.92
2705 12.15 2.97
2706 12.15 3.42
2707 12.15 3.29
2708 12.15 2.60
2709 12.15 2.92
2710 12.14 3.02
2711 12.14 3.00
2712 12.14 2.92
2713 12.14 3.76
2714 12.14 2.92
2715 12.14 3.26
2716 12.14 3.69
2717 12.14 2.84
2718 12.14 2.92
2719 12.13 2.92
2720 12.13 2.97
2721 12.13 3.38
2722 12.13 3.01
2723 12.13 3.38
2724 12.12 2.84
2725 12.12 3.75
2726 12.12 2.92
2727 12.12 3.26
2728 12.11 2.83
2729 12.11 3.38
2730 12.11 2.83
2731 12.11 3.40
2732 12.11 2.87
2733 12.11 3.37
2734 12.11 2.91
2735 12.11 3.37
2736 12.11 2.91
2737 12.11 3.37
2738 12.11 2.99
2739 12.10 2.91
2740 12.10 3.68
2741 12.10 2.99
2742 12.10 3.40
2743 12.10 3.37
2744 12.10 2.91
2745 12.10 3.25
2746 12.09 2.91
2747 12.09 2.83
2748 12.09 2.59
2749 12.09 2.83
2750 12.09 3.39
2751 12.09 3.27
2752 12.08 3.37
2753 12.08 3.27
2754 12.08 3.00
2755 12.08 3.40
2756 12.07 3.27
2757 12.07 2.91
2758 12.07 3.27
2759 12.07 2.55
2760 12.07 2.95
2761 12.07 2.98
2762 12.07 3.27
2763 12.07 3.00
2764 12.07 3.24
2765 12.06 3.74
2766 12.06 3.24
2767 12.06 3.37
2768 12.06 3.39
2769 12.06 2.82
2770 12.05 2.95
2771 12.05 3.26
2772 12.05 2.90
2773 12.05 3.36
2774 12.05 3.24
2775 12.05 2.86
2776 12.04 3.36
2777 12.04 3.24
2778 12.04 3.26
2779 12.04 2.81
2780 12.04 2.99
2781 12.04 3.24
2782 12.04 3.39
2783 12.04 3.26
2784 12.04 3.10
2785 12.04 2.99
2786 12.03 2.89
2787 12.03 3.38
2788 12.03 3.36
2789 12.03 2.94
2790 12.03 3.36
2791 12.03 2.85
2792 12.03 2.97
2793 12.03 3.23
2794 12.02 2.89
2795 12.02 3.36
2796 12.02 2.85
2797 12.02 2.89
2798 12.02 2.97
2799 12.02 2.99
2800 12.02 3.26
2801 12.02 3.23
2802 12.01 3.09
2803 12.01 3.35
2804 12.01 2.89
2805 12.01 3.35
2806 12.00 2.81
2807 12.00 3.09
2808 12.00 2.80
2809 12.00 3.65
2810 12.00 3.35
2811 12.00 2.53
2812 12.00 3.87
2813 12.00 2.96
2814 11.99 3.25
2815 11.99 3.25
2816 11.99 3.25
2817 11.99 2.80
2818 11.99 2.93
2819 11.99 3.65
2820 11.98 2.88
2821 11.98 3.65
2822 11.98 3.34
2823 11.98 3.37
2824 11.98 3.86
2825 11.98 2.88
2826 11.97 2.88
2827 11.97 3.34
2828 11.97 2.84
2829 11.97 3.65
2830 11.97 2.97
2831 11.97 3.08
2832 11.96 3.22
2833 11.96 2.79
2834 11.96 3.24
2835 11.96 2.88
2836 11.96 3.34
2837 11.95 2.79
2838 11.95 3.34
2839 11.95 2.95
2840 11.95 2.92
2841 11.95 3.34
2842 11.95 3.34
2843 11.94 2.52
2844 11.94 2.95
2845 11.94 3.64
2846 11.94 3.70
2847 11.94 2.95
2848 11.94 3.35
2849 11.94 2.92
2850 11.93 3.64
2851 11.93 3.63
2852 11.93 2.79
2853 11.92 2.82
2854 11.92 3.35
2855 11.92 3.07
2856 11.92 3.36
2857 11.92 2.78
2858 11.92 2.87
2859 11.91 2.96
2860 11.91 3.63
2861 11.91 2.82
2862 11.91 2.87
2863 11.91 3.33
2864 11.91 2.82
2865 11.91 2.86
2866 11.91 2.86
2867 11.90 2.82
2868 11.90 3.84
2869 11.90 2.82
2870 11.90 3.22
2871 11.90 2.78
2872 11.90 2.93
2873 11.89 2.78
2874 11.89 3.69
2875 11.89 2.95
2876 11.89 2.86
2877 11.89 2.81
2878 11.89 2.86
2879 11.88 2.77
2880 11.88 3.20
2881 11.88 3.32
2882 11.88 3.84
2883 11.87 2.86
2884 11.87 3.32
2885 11.87 3.22
2886 11.87 3.32
2887 11.87 2.77
2888 11.87 3.72
2889 11.87 3.32
2890 11.86 2.93
2891 11.86 2.93
2892 11.86 3.83
2893 11.86 2.90
2894 11.85 2.92
2895 11.85 2.81
2896 11.85 3.34
2897 11.85 2.85
2898 11.85 3.31
2899 11.85 3.19
2900 11.84 2.94
2901 11.84 3.68
2902 11.84 2.85
2903 11.84 3.21
2904 11.84 2.89
2905 11.84 2.80
2906 11.84 3.31
2907 11.84 2.94
2908 11.84 3.31
2909 11.84 2.80
2910 11.83 3.68
2911 11.83 3.31
2912 11.83 2.80
2913 11.83 3.61
2914 11.82 2.84
2915 11.82 2.76
2916 11.82 3.31
2917 11.82 3.20
2918 11.82 2.49
2919 11.82 2.94
2920 11.82 3.82
2921 11.82 3.32
2922 11.82 2.94
2923 11.81 2.91
2924 11.81 3.60
2925 11.81 2.89
2926 11.81 3.31
2927 11.81 3.30
2928 11.81 2.84
2929 11.81 3.32
2930 11.80 2.49
2931 11.80 2.93
2932 11.80 3.20
2933 11.80 3.32
2934 11.80 3.30
2935 11.79 2.83
2936 11.79 3.60
2937 11.79 3.04
2938 11.79 3.31
2939 11.79 2.83
2940 11.79 3.30
2941 11.79 2.83
2942 11.78 3.19
2943 11.78 3.19
2944 11.78 3.17
2945 11.78 3.32
2946 11.78 3.19
2947 11.78 2.91
2948 11.78 2.83
2949 11.78 3.03
2950 11.78 3.59
2951 11.78 2.83
2952 11.78 2.93
2953 11.78 3.66
2954 11.78 2.75
2955 11.78 2.88
2956 11.78 2.83
2957 11.78 3.31
2958 11.77 2.90
2959 11.77 3.19
2960 11.77 2.90
2961 11.77 3.17
2962 11.77 3.29
2963 11.77 2.83
2964 11.77 3.29
2965 11.77 3.03
2966 11.76 3.29
2967 11.76 2.47
2968 11.75 2.83
2969 11.75 3.29
2970 11.75 3.30
2971 11.75 2.92
2972 11.75 3.59
2973 11.74 2.82
2974 11.74 2.82
2975 11.74 3.69
2976 11.74 3.28
2977 11.73 3.31
2978 11.73 2.82
2979 11.73 2.92
2980 11.73 3.58
2981 11.73 3.28
2982 11.72 3.16
2983 11.72 3.58
2984 11.72 3.18
2985 11.72 2.89
2986 11.72 2.82
2987 11.72 3.31
2988 11.71 2.86
2989 11.71 2.91
2990 11.71 3.28
2991 11.71 3.29
2992 11.71 3.02
2993 11.71 2.73
2994 11.70 3.64
2995 11.70 3.57
2996 11.70 2.81
2997 11.70 3.17
2998 11.70 3.15
2999 11.70 2.81
3000 11.70 3.17
3001 11.70 2.88
3002 11.69 2.73
3003 11.69 3.29
3004 11.69 3.27
3005 11.69 3.15
3006 11.68 3.27
3007 11.68 2.76
3008 11.68 2.76
3009 11.68 3.30
3010 11.68 2.80
3011 11.68 3.15
3012 11.68 3.58
3013 11.68 3.27
3014 11.67 2.85
3015 11.67 3.68
3016 11.67 2.85
3017 11.67 2.88
3018 11.67 3.78
3019 11.66 3.27
3020 11.66 3.14
3021 11.66 3.56
3022 11.66 2.90
3023 11.66 2.72
3024 11.65 2.72
3025 11.65 3.14
3026 11.65 3.14
3027 11.65 2.87
3028 11.65 2.75
3029 11.65 2.84
3030 11.64 3.14
3031 11.64 3.26
3032 11.64 2.75
3033 11.64 2.80
3034 11.64 2.89
3035 11.63 3.26
3036 11.63 3.15
3037 11.63 2.80
3038 11.63 3.26
3039 11.63 3.26
3040 11.63 2.79
3041 11.63 2.71
3042 11.63 3.28
3043 11.62 2.71
3044 11.62 2.86
3045 11.62 2.79
3046 11.62 2.84
3047 11.62 2.79
3048 11.62 2.79
3049 11.61 2.79
3050 11.61 2.71
3051 11.61 3.25
3052 11.61 3.25
3053 11.61 3.25
3054 11.61 2.86
3055 11.60 2.74
3056 11.60 2.99
3057 11.60 3.15
3058 11.60 3.14
3059 11.60 2.70
3060 11.60 2.79
3061 11.60 2.99
3062 11.60 3.66
3063 11.59 2.70
3064 11.59 3.25
3065 11.59 3.55
3066 11.59 2.86
3067 11.59 3.14
3068 11.59 2.70
3069 11.58 3.26
3070 11.58 3.27
3071 11.58 3.55
3072 11.58 3.27
3073 11.57 2.70
3074 11.57 3.26
3075 11.57 2.69
3076 11.57 2.85
3077 11.56 3.27
3078 11.56 2.69
3079 11.56 3.25
3080 11.56 2.73
3081 11.55 2.69
3082 11.55 2.69
3083 11.55 2.85
3084 11.55 2.69
3085 11.55 2.69
3086 11.55 2.77
3087 11.54 2.82
3088 11.54 2.73
3089 11.54 2.69
3090 11.54 2.77
3091 11.54 3.53
3092 11.54 2.77
3093 11.54 3.23
3094 11.54 2.87
3095 11.54 2.69
3096 11.53 3.11
3097 11.53 3.75
3098 11.53 2.87
3099 11.53 3.54
3100 11.52 3.26
3101 11.52 3.12
3102 11.52 2.72
3103 11.52 2.77
3104 11.52 2.86
3105 11.52 3.26
3106 11.51 2.97
3107 11.51 3.23
3108 11.51 2.68
3109 11.51 3.23
3110 11.51 2.84
3111 11.51 2.84
3112 11.51 3.12
3113 11.50 2.96
3114 11.50 3.24
3115 11.50 3.52
3116 11.50 3.24
3117 11.49 2.68
3118 11.49 2.86
3119 11.49 2.71
3120 11.49 3.11
3121 11.49 3.52
3122 11.49 3.63
3123 11.49 2.96
3124 11.48 3.52
3125 11.48 2.71
3126 11.48 3.11
3127 11.48 3.22
3128 11.48 2.76
3129 11.47 2.85
3130 11.47 3.09
3131 11.47 3.22
3132 11.47 3.22
3133 11.47 2.80
3134 11.47 2.96
3135 11.46 3.22
3136 11.46 3.11
3137 11.46 3.11
3138 11.46 3.23
3139 11.46 3.22
3140 11.45 3.22
3141 11.45 3.24
3142 11.45 2.85
3143 11.45 3.51
3144 11.45 2.82
3145 11.45 3.24
3146 11.45 3.52
3147 11.45 3.22
3148 11.45 3.24
3149 11.45 2.70
3150 11.45 3.24
3151 11.44 2.70
3152 11.44 2.75
3153 11.44 3.72
3154 11.43 2.84
3155 11.43 3.24
3156 11.43 3.72
3157 11.43 3.72
3158 11.43 3.51
3159 11.43 3.21
3160 11.42 3.21
3161 11.42 2.66
3162 11.42 2.79
3163 11.42 3.21
3164 11.42 3.20
3165 11.42 3.20
3166 11.42 3.10
3167 11.42 2.70
3168 11.42 2.94
3169 11.41 3.50
3170 11.41 3.10
3171 11.41 3.10
3172 11.41 2.81
3173 11.41 3.21
3174 11.40 2.94
3175 11.40 3.09
3176 11.40 3.20
3177 11.40 3.49
3178 11.40 3.08
3179 11.40 2.74
3180 11.40 3.61
3181 11.40 3.20
3182 11.40 3.20
3183 11.40 2.94
3184 11.39 3.20
3185 11.39 2.74
3186 11.39 2.65
3187 11.39 3.09
3188 11.39 3.49
3189 11.39 3.20
3190 11.38 3.22
3191 11.38 3.20
3192 11.38 2.83
3193 11.38 2.78
3194 11.38 3.19
3195 11.38 2.65
3196 11.38 3.49
3197 11.38 2.80
3198 11.37 3.08
3199 11.37 2.93
3200 11.37 3.08
3201 11.36 3.20
3202 11.36 2.68
3203 11.36 2.83
3204 11.36 3.56
3205 11.36 3.19
3206 11.36 3.07
3207 11.36 3.19
3208 11.36 2.93
3209 11.35 3.70
3210 11.35 3.60
3211 11.35 2.82
3212 11.34 2.92
3213 11.34 3.21
3214 11.34 3.19
3215 11.34 3.18
3216 11.33 2.72
3217 11.33 3.06
3218 11.33 2.92
3219 11.33 3.55
3220 11.33 3.48
3221 11.33 2.63
3222 11.33 3.21
3223 11.33 3.18
3224 11.33 2.82
3225 11.32 3.21
3226 11.32 3.18
3227 11.32 3.47
3228 11.32 2.63
3229 11.32 2.82
3230 11.32 3.18
3231 11.32 2.72
3232 11.32 3.59
3233 11.32 3.18
3234 11.31 2.79
3235 11.31 3.07
3236 11.31 2.72
3237 11.31 2.63
3238 11.30 3.18
3239 11.30 3.47
3240 11.30 3.20
3241 11.30 2.76
3242 11.30 2.71
3243 11.30 2.63
3244 11.30 3.17
3245 11.30 2.78
3246 11.30 3.17
3247 11.29 3.48
3248 11.29 2.81
3249 11.29 3.48
3250 11.29 2.63
3251 11.29 3.05
3252 11.29 2.71
3253 11.29 3.05
3254 11.29 2.66
3255 11.29 3.54
3256 11.28 2.78
3257 11.28 2.91
3258 11.28 3.17
3259 11.27 2.78
3260 11.27 2.62
3261 11.27 3.68
3262 11.27 3.68
3263 11.27 2.71
3264 11.27 2.71
3265 11.26 3.17
3266 11.26 3.04
3267 11.26 2.90
3268 11.26 2.66
3269 11.26 3.17
3270 11.26 2.62
3271 11.26 3.17
3272 11.26 2.75
3273 11.25 3.46
3274 11.25 2.74
3275 11.25 2.61
3276 11.25 3.57
3277 11.25 2.90
3278 11.24 2.80
3279 11.24 3.04
3280 11.24 3.57
3281 11.24 3.04
3282 11.24 2.61
3283 11.24 2.80
3284 11.23 3.05
3285 11.23 3.03
3286 11.23 3.03
3287 11.23 3.18
3288 11.22 2.74
3289 11.22 2.89
3290 11.22 3.03
3291 11.22 2.89
3292 11.22 3.18
3293 11.22 2.76
3294 11.22 3.03
3295 11.22 3.46
3296 11.22 3.67
3297 11.21 3.16
3298 11.21 3.04
3299 11.21 3.15
3300 11.21 3.04
3301 11.21 2.69
3302 11.21 3.18
3303 11.21 2.64
3304 11.21 3.15
3305 11.21 3.44
3306 11.21 3.04
3307 11.20 3.04
3308 11.20 2.64
3309 11.20 2.64
3310 11.19 3.02
3311 11.19 3.51
3312 11.19 3.15
3313 11.19 3.51
3314 11.19 3.15
3315 11.19 3.17
3316 11.19 2.78
3317 11.19 3.15
3318 11.18 3.15
3319 11.18 3.03
3320 11.18 3.15
3321 11.18 3.17
3322 11.17 3.45
3323 11.17 2.68
3324 11.17 3.15
3325 11.17 3.03
3326 11.17 2.63
3327 11.17 2.68
3328 11.16 2.75
3329 11.16 3.17
3330 11.16 3.17
3331 11.16 3.65
3332 11.16 2.88
3333 11.16 3.45
3334 11.16 3.14
3335 11.16 3.50
3336 11.16 3.03
3337 11.16 2.63
3338 11.15 2.75
3339 11.15 2.59
3340 11.15 3.16
3341 11.15 2.72
3342 11.15 3.14
3343 11.15 3.14
3344 11.15 3.16
3345 11.14 3.02
3346 11.14 2.63
3347 11.14 3.16
3348 11.14 2.72
3349 11.14 3.43
3350 11.14 3.14
3351 11.14 3.42
3352 11.14 3.02
3353 11.14 3.14
3354 11.14 2.74
3355 11.13 3.14
3356 11.13 2.72
3357 11.13 2.87
3358 11.13 3.01
3359 11.13 3.50
3360 11.13 3.01
3361 11.13 2.71
3362 11.13 3.01
3363 11.13 2.87
3364 11.13 2.62
3365 11.13 3.01
3366 11.12 2.87
3367 11.12 2.62
3368 11.12 3.44
3369 11.12 3.14
3370 11.12 2.71
3371 11.12 2.62
3372 11.12 3.14
3373 11.12 3.42
3374 11.11 2.62
3375 11.11 3.13
3376 11.11 2.76
3377 11.11 3.13
3378 11.11 3.00
3379 11.10 3.01
3380 11.10 2.61
3381 11.10 3.43
3382 11.10 2.71
3383 11.10 3.01
3384 11.09 3.13
3385 11.09 3.13
3386 11.09 2.86
3387 11.09 2.57
3388 11.09 3.49
3389 11.09 2.66
3390 11.09 3.43
3391 11.08 3.63
3392 11.08 2.57
3393 11.08 2.66
3394 11.08 2.86
3395 11.08 3.12
3396 11.08 2.57
3397 11.08 2.73
3398 11.08 3.13
3399 11.08 2.86
3400 11.07 3.41
3401 11.07 2.66
3402 11.07 3.12
3403 11.06 3.00
3404 11.06 2.72
3405 11.06 2.57
3406 11.06 3.12
3407 11.05 2.72
3408 11.05 3.00
3409 11.05 3.14
3410 11.05 3.14
3411 11.05 3.00
3412 11.05 3.48
3413 11.05 3.48
3414 11.05 3.11
3415 11.05 3.48
3416 11.04 3.14
3417 11.04 2.75
3418 11.04 3.47
3419 11.04 3.47
3420 11.04 3.00
3421 11.04 2.60
3422 11.03 3.47
3423 11.03 3.41
3424 11.03 3.47
3425 11.03 2.60
3426 11.03 3.11
3427 11.02 2.84
3428 11.02 3.13
3429 11.02 3.11
3430 11.02 3.39
3431 11.02 3.11
3432 11.02 3.61
3433 11.02 2.99
3434 11.02 2.99
3435 11.01 3.61
3436 11.01 2.98
3437 11.01 2.55
3438 11.01 3.39
3439 11.01 3.13
3440 11.01 2.84
3441 11.00 2.55
3442 11.00 3.39
3443 11.00 2.64
3444 11.00 3.13
3445 11.00 2.99
3446 11.00 3.13
3447 11.00 2.74
3448 11.00 2.97
3449 11.00 2.64
3450 10.99 3.40
3451 10.99 2.55
3452 10.99 3.61
3453 10.99 2.84
3454 10.99 2.83
3455 10.99 3.61
3456 10.99 3.10
3457 10.98 2.55
3458 10.98 3.10
3459 10.98 3.10
3460 10.98 2.83
3461 10.98 3.50
3462 10.98 2.97
3463 10.98 3.09
3464 10.98 2.55
3465 10.97 3.09
3466 10.97 2.97
3467 10.97 2.63
3468 10.97 3.10
3469 10.97 3.09
3470 10.97 3.10
3471 10.97 2.98
3472 10.97 3.38
3473 10.97 3.09
3474 10.97 2.54
3475 10.97 3.60
3476 10.97 2.98
3477 10.96 3.09
3478 10.96 3.09
3479 10.96 3.09
3480 10.96 2.58
3481 10.96 3.45
3482 10.96 2.96
3483 10.95 2.97
3484 10.95 3.39
3485 10.95 2.58
3486 10.95 2.97
3487 10.95 2.58
3488 10.94 2.96
3489 10.94 3.45
3490 10.94 3.49
3491 10.94 2.96
3492 10.94 2.97
3493 10.94 2.69
3494 10.94 2.57
3495 10.93 3.37
3496 10.92 2.82
3497 10.92 3.39
3498 10.92 2.57
3499 10.92 3.11
3500 10.92 2.72
3501 10.91 3.08
3502 10.91 3.08
3503 10.91 2.72
3504 10.91 3.10
3505 10.91 2.72
3506 10.91 2.81
3507 10.91 3.08
3508 10.90 2.53
3509 10.90 2.68
3510 10.90 2.57
3511 10.90 2.72
3512 10.90 2.95
3513 10.90 2.68
3514 10.90 2.53
3515 10.90 3.08
3516 10.89 2.61
3517 10.89 2.68
3518 10.89 3.10
3519 10.89 2.56
3520 10.89 3.44
3521 10.89 2.96
3522 10.88 3.07
3523 10.88 2.52
3524 10.88 2.61
3525 10.88 2.56
3526 10.88 3.07
3527 10.88 3.07
3528 10.87 2.68
3529 10.87 2.61
3530 10.87 3.07
3531 10.86 2.61
3532 10.86 3.07
3533 10.86 3.09
3534 10.86 2.61
3535 10.86 2.67
3536 10.86 3.43
3537 10.85 2.95
3538 10.85 3.57
3539 10.85 3.43
3540 10.85 3.43
3541 10.85 3.57
3542 10.85 2.60
3543 10.85 3.42
3544 10.85 2.60
3545 10.85 2.55
3546 10.85 3.07
3547 10.85 3.09
3548 10.84 3.35
3549 10.84 3.06
3550 10.84 3.37
3551 10.84 2.94
3552 10.84 3.06
3553 10.84 2.94
3554 10.83 3.08
3555 10.83 3.06
3556 10.83 3.36
3557 10.83 2.55
3558 10.83 2.79
3559 10.83 2.51
3560 10.83 3.08
3561 10.83 2.94
3562 10.82 3.06
3563 10.82 2.60
3564 10.82 3.06
3565 10.82 2.94
3566 10.82 3.06
3567 10.82 3.06
3568 10.82 2.59
3569 10.82 3.06
3570 10.81 3.36
3571 10.81 3.34
3572 10.81 3.05
3573 10.81 3.34
3574 10.81 3.46
3575 10.81 3.08
3576 10.81 3.06
3577 10.81 2.50
3578 10.80 2.69
3579 10.80 2.66
3580 10.80 3.08
3581 10.80 2.93
3582 10.80 3.05
3583 10.80 2.69
3584 10.80 3.41
3585 10.79 2.54
3586 10.79 2.59
3587 10.79 3.05
3588 10.79 3.05
3589 10.79 2.92
3590 10.79 3.56
3591 10.79 2.93
3592 10.79 2.50
3593 10.79 2.93
3594 10.78 2.50
3595 10.78 3.05
3596 10.78 3.33
3597 10.78 2.65
3598 10.78 3.33
3599 10.78 3.41
3600 10.78 2.53
3601 10.77 2.65
3602 10.77 3.45
3603 10.77 2.68
3604 10.77 3.04
3605 10.77 3.05
3606 10.77 3.04
3607 10.77 2.53
3608 10.77 3.04
3609 10.77 2.92
3610 10.77 3.55
3611 10.77 2.58
3612 10.76 3.04
3613 10.76 3.32
3614 10.76 2.49
3615 10.76 3.04
3616 10.76 2.68
3617 10.76 3.04
3618 10.76 3.45
3619 10.76 3.04
3620 10.75 2.68
3621 10.75 3.34
3622 10.75 3.44
3623 10.75 3.04
3624 10.75 2.91
3625 10.74 2.49
3626 10.74 3.54
3627 10.74 3.32
3628 10.73 3.04
3629 10.73 2.91
3630 10.73 3.06
3631 10.73 2.48
3632 10.73 3.44
3633 10.73 2.48
3634 10.72 3.34
3635 10.72 3.44
3636 10.72 2.57
3637 10.72 3.03
3638 10.72 2.52
3639 10.72 3.06
3640 10.72 3.06
3641 10.72 3.06
3642 10.71 3.05
3643 10.71 3.03
3644 10.71 3.31
3645 10.70 3.43
3646 10.70 3.43
3647 10.70 3.33
3648 10.70 3.53
3649 10.70 2.90
3650 10.70 3.03
3651 10.69 3.38
3652 10.69 2.90
3653 10.69 3.33
3654 10.69 3.53
3655 10.69 2.90
3656 10.69 2.66
3657 10.68 2.90
3658 10.68 2.76
3659 10.68 3.02
3660 10.68 2.66
3661 10.67 2.89
3662 10.67 2.89
3663 10.67 3.52
3664 10.67 3.02
3665 10.67 3.04
3666 10.66 2.56
3667 10.66 2.47
3668 10.66 3.02
3669 10.66 3.42
3670 10.66 3.02
3671 10.66 3.52
3672 10.66 3.02
3673 10.65 3.04
3674 10.65 2.89
3675 10.65 2.65
3676 10.65 3.01
3677 10.65 3.52
3678 10.65 2.55
3679 10.65 2.89
3680 10.65 3.01
3681 10.64 3.52
3682 10.64 3.01
3683 10.64 3.42
3684 10.64 3.01
3685 10.64 3.02
3686 10.64 2.55
3687 10.64 3.01
3688 10.64 3.42
3689 10.64 2.89
3690 10.63 2.65
3691 10.63 3.01
3692 10.63 3.01
3693 10.63 3.01
3694 10.63 3.37
3695 10.63 2.46
3696 10.63 3.29
3697 10.62 3.01
3698 10.62 2.88
3699 10.62 2.55
3700 10.62 3.01
3701 10.62 3.01
3702 10.62 3.01
3703 10.62 3.29
3704 10.62 2.88
3705 10.62 3.36
3706 10.61 3.41
3707 10.61 2.45
3708 10.61 2.65
3709 10.61 2.88
3710 10.61 2.74
3711 10.61 2.45
3712 10.61 2.74
3713 10.61 2.54
3714 10.61 2.88
3715 10.61 3.00
3716 10.61 3.01
3717 10.61 3.31
3718 10.61 3.03
3719 10.60 3.00
3720 10.59 3.02
3721 10.59 3.02
3722 10.59 2.87
3723 10.59 3.28
3724 10.58 2.73
3725 10.58 3.00
3726 10.58 3.36
3727 10.58 3.00
3728 10.58 3.30
3729 10.58 3.28
3730 10.57 2.87
3731 10.57 2.99
3732 10.57 2.99
3733 10.57 3.27
3734 10.57 3.35
3735 10.57 3.50
3736 10.57 3.50
3737 10.57 2.99
3738 10.57 3.40
3739 10.56 2.87
3740 10.56 3.40
3741 10.56 2.73
3742 10.56 3.50
3743 10.56 3.30
3744 10.56 2.44
3745 10.56 3.29
3746 10.56 3.00
3747 10.56 3.35
3748 10.55 2.87
3749 10.54 2.87
3750 10.54 3.01
3751 10.54 2.86
3752 10.54 2.99
3753 10.54 2.99
3754 10.54 2.43
3755 10.54 2.99
3756 10.53 2.53
3757 10.53 3.49
3758 10.53 3.01
3759 10.53 2.52
3760 10.53 3.34
3761 10.53 2.98
3762 10.53 3.29
3763 10.52 2.98
3764 10.52 2.86
3765 10.52 3.49
3766 10.52 3.01
3767 10.52 2.43
3768 10.52 2.86
3769 10.51 2.85
3770 10.51 2.52
3771 10.51 3.00
3772 10.51 3.00
3773 10.51 3.38
3774 10.51 2.43
3775 10.51 2.71
3776 10.51 2.98
3777 10.50 2.98
3778 10.50 2.85
3779 10.50 2.85
3780 10.50 2.52
3781 10.50 2.97
3782 10.50 2.42
3783 10.50 3.28
3784 10.49 3.33
3785 10.49 3.00
3786 10.49 2.97
3787 10.49 3.00
3788 10.49 2.71
3789 10.48 3.33
3790 10.48 3.38
3791 10.48 3.00
3792 10.48 2.51
3793 10.48 2.85
3794 10.48 3.28
3795 10.48 2.98
3796 10.48 2.42
3797 10.47 3.47
3798 10.47 3.27
3799 10.47 2.97
3800 10.47 3.33
3801 10.46 3.25
3802 10.46 3.27
3803 10.46 3.47
3804 10.46 3.27
3805 10.46 2.96
3806 10.45 2.84
3807 10.45 2.96
3808 10.45 3.24
3809 10.45 2.96
3810 10.45 2.96
3811 10.44 2.50
3812 10.44 2.96
3813 10.44 3.32
3814 10.44 2.50
3815 10.43 2.96
3816 10.43 2.69
3817 10.43 2.41
3818 10.43 2.69
3819 10.43 2.41
3820 10.43 3.32
3821 10.42 2.83
3822 10.42 2.50
3823 10.42 2.96
3824 10.41 2.40
3825 10.41 2.40
3826 10.41 2.98
3827 10.41 2.98
3828 10.40 3.26
3829 10.40 2.95
3830 10.40 3.31
3831 10.40 2.83
3832 10.40 3.36
3833 10.40 2.95
3834 10.39 2.68
3835 10.39 2.40
3836 10.39 2.95
3837 10.39 2.49
3838 10.38 3.25
3839 10.38 2.82
3840 10.38 2.49
3841 10.38 2.97
3842 10.38 2.49
3843 10.38 3.22
3844 10.38 3.45
3845 10.38 2.95
3846 10.37 2.97
3847 10.37 3.22
3848 10.37 3.30
3849 10.37 2.82
3850 10.37 3.25
3851 10.36 2.82
3852 10.36 3.35
3853 10.36 3.25
3854 10.36 3.22
3855 10.36 2.82
3856 10.35 2.39
3857 10.35 2.39
3858 10.35 2.39
3859 10.35 2.48
3860 10.35 3.44
3861 10.34 2.96
3862 10.34 3.44
3863 10.34 2.81
3864 10.34 2.38
3865 10.33 3.34
3866 10.33 2.93
3867 10.33 3.29
3868 10.33 2.93
3869 10.33 2.94
3870 10.33 3.24
3871 10.32 2.94
3872 10.32 3.43
3873 10.32 2.38
3874 10.32 3.23
3875 10.31 3.33
3876 10.31 2.93
3877 10.31 2.47
3878 10.31 2.93
3879 10.31 2.95
3880 10.31 2.95
3881 10.31 3.20
3882 10.31 2.92
3883 10.30 2.95
3884 10.30 2.93
3885 10.30 2.93
3886 10.30 3.33
3887 10.30 2.66
3888 10.30 3.33
3889 10.30 2.93
3890 10.30 3.20
3891 10.30 2.80
3892 10.30 2.37
3893 10.30 2.92
3894 10.30 2.37
3895 10.30 2.80
3896 10.29 2.66
3897 10.29 2.93
3898 10.29 3.33
3899 10.29 2.66
3900 10.29 3.20
3901 10.28 2.92
3902 10.28 2.46
3903 10.28 2.95
3904 10.28 2.80
3905 10.28 3.42
3906 10.28 3.22
3907 10.27 3.22
3908 10.27 3.28
3909 10.27 2.92
3910 10.27 3.19
3911 10.27 2.79
3912 10.27 3.32
3913 10.26 2.94
3914 10.26 2.94
3915 10.25 2.94
3916 10.25 3.22
3917 10.25 2.91
3918 10.25 3.27
3919 10.25 2.79
3920 10.25 2.79
3921 10.25 3.22
3922 10.25 2.45
3923 10.25 2.92
3924 10.25 2.91
3925 10.25 3.27
3926 10.25 2.91
3927 10.25 2.79
3928 10.25 3.41
3929 10.25 2.94
3930 10.24 2.91
3931 10.24 3.19
3932 10.24 2.79
3933 10.24 3.21
3934 10.23 2.78
3935 10.23 2.78
3936 10.23 2.90
3937 10.23 2.45
3938 10.23 3.18
3939 10.23 2.91
3940 10.23 2.91
3941 10.23 2.91
3942 10.23 2.64
3943 10.22 2.64
3944 10.22 2.91
3945 10.22 2.64
3946 10.22 3.21
3947 10.21 3.31
3948 10.21 2.90
3949 10.21 3.31
3950 10.21 2.90
3951 10.21 2.90
3952 10.21 3.40
3953 10.21 2.64
3954 10.21 2.90
3955 10.21 2.93
3956 10.20 2.78
3957 10.20 3.21
3958 10.20 2.77
3959 10.19 2.77
3960 10.19 2.92
3961 10.19 2.77
3962 10.19 2.77
3963 10.19 2.92
3964 10.19 2.92
3965 10.19 2.89
3966 10.18 3.17
3967 10.18 3.20
3968 10.18 2.77
3969 10.18 3.40
3970 10.18 2.92
3971 10.18 3.20
3972 10.18 2.92
3973 10.18 3.17
3974 10.17 3.40
3975 10.17 2.89
3976 10.17 2.92
3977 10.17 2.89
3978 10.17 2.89
3979 10.17 3.25
3980 10.17 2.92
3981 10.17 2.92
3982 10.16 2.89
3983 10.16 2.76
3984 10.16 2.90
3985 10.16 2.76
3986 10.16 2.89
3987 10.16 2.76
3988 10.16 3.25
3989 10.15 2.76
3990 10.15 2.90
3991 10.15 2.90
3992 10.15 2.90
3993 10.15 2.76
3994 10.15 3.16
3995 10.15 3.19
3996 10.14 3.19
3997 10.14 2.89
3998 10.13 2.89
3999 10.13 2.91
4000 10.13 2.88
4001 10.12 2.91
4002 10.12 2.88
4003 10.12 2.62
4004 10.12 2.87
4005 10.12 3.38
4006 10.12 2.89
4007 10.11 2.61
4008 10.11 2.88
4009 10.11 2.89
4010 10.11 2.90
4011 10.11 3.18
4012 10.11 2.75
4013 10.11 2.75
4014 10.11 2.87
4015 10.11 2.87
4016 10.11 3.23
4017 10.10 3.38
4018 10.10 3.28
4019 10.10 2.88
4020 10.10 2.88
4021 10.10 2.61
4022 10.10 2.75
4023 10.10 3.28
4024 10.10 2.88
4025 10.09 2.87
4026 10.09 2.88
4027 10.09 2.88
4028 10.09 2.87
4029 10.08 2.87
4030 10.08 2.87
4031 10.08 3.37
4032 10.08 3.17
4033 10.08 2.61
4034 10.08 3.17
4035 10.08 2.87
4036 10.08 3.23
4037 10.07 3.17
4038 10.07 2.86
4039 10.07 3.14
4040 10.07 2.74
4041 10.06 3.17
4042 10.06 3.22
4043 10.05 2.89
4044 10.05 3.27
4045 10.05 2.74
4046 10.04 2.73
4047 10.04 2.73
4048 10.04 3.16
4049 10.04 2.59
4050 10.03 3.16
4051 10.03 2.87
4052 10.03 3.26
4053 10.03 2.87
4054 10.03 2.88
4055 10.03 3.13
4056 10.03 2.88
4057 10.03 2.73
4058 10.03 3.13
4059 10.03 3.13
4060 10.02 2.86
4061 10.02 2.85
4062 10.02 3.13
4063 10.02 2.73
4064 10.02 3.21
4065 10.02 2.73
4066 10.02 2.85
4067 10.01 3.13
4068 10.01 3.21
4069 10.01 2.86
4070 10.01 3.35
4071 10.01 2.85
4072 10.00 3.21
4073 10.00 3.16
4074 10.00 2.85
4075 10.00 2.85
4076 10.00 3.26
4077 10.00 3.35
4078 10.00 2.72
4079 9.99 3.15
4080 9.98 3.15
4081 9.98 2.87
4082 9.98 2.72
4083 9.98 2.85
4084 9.98 2.72
4085 9.97 2.72
4086 9.97 2.71
4087 9.97 3.34
4088 9.97 3.20
4089 9.97 3.20
4090 9.96 3.20
4091 9.96 3.11
4092 9.96 2.71
4093 9.96 3.14
4094 9.95 2.71
4095 9.95 2.86
4096 9.95 2.86
4097 9.95 3.19
4098 9.95 2.86
4099 9.95 2.86
4100 9.95 2.86
4101 9.94 2.83
4102 9.94 2.83
4103 9.94 2.84
4104 9.94 2.71
4105 9.94 2.70
4106 9.93 2.86
4107 9.93 3.33
4108 9.93 2.86
4109 9.93 2.86
4110 9.93 2.83
4111 9.93 2.83
4112 9.93 3.24
4113 9.93 2.86
4114 9.92 3.24
4115 9.92 2.84
4116 9.92 2.83
4117 9.92 3.13
4118 9.92 2.85
4119 9.92 3.13
4120 9.92 3.13
4121 9.91 3.13
4122 9.91 2.82
4123 9.90 2.82
4124 9.90 2.83
4125 9.90 2.82
4126 9.90 2.70
4127 9.90 2.83
4128 9.90 2.69
4129 9.89 2.85
4130 9.89 3.32
4131 9.89 3.23
4132 9.89 2.83
4133 9.88 2.82
4134 9.88 2.83
4135 9.88 2.69
4136 9.88 2.69
4137 9.88 3.32
4138 9.88 2.82
4139 9.88 3.12
4140 9.87 3.32
4141 9.87 2.83
4142 9.87 3.17
4143 9.87 3.22
4144 9.87 2.69
4145 9.87 2.69
4146 9.87 3.09
4147 9.87 3.17
4148 9.86 2.84
4149 9.86 3.12
4150 9.86 2.69
4151 9.86 2.69
4152 9.86 3.22
4153 9.85 3.22
4154 9.85 2.82
4155 9.85 2.81
4156 9.84 2.68
4157 9.84 3.16
4158 9.84 2.81
4159 9.83 3.16
4160 9.83 2.83
4161 9.82 2.80
4162 9.82 2.67
4163 9.82 2.83
4164 9.82 2.81
4165 9.82 2.81
4166 9.81 3.11
4167 9.81 2.81
4168 9.81 2.81
4169 9.81 2.68
4170 9.81 2.79
4171 9.81 3.16
4172 9.81 2.81
4173 9.81 3.21
4174 9.80 3.07
4175 9.80 2.67
4176 9.80 2.67
4177 9.80 3.10
4178 9.79 2.80
4179 9.79 2.79
4180 9.79 3.10
4181 9.79 3.07
4182 9.79 2.80
4183 9.79 3.15
4184 9.79 2.82
4185 9.78 3.15
4186 9.78 3.29
4187 9.78 2.82
4188 9.78 3.29
4189 9.77 2.67
4190 9.77 3.29
4191 9.76 3.15
4192 9.76 2.79
4193 9.75 2.79
4194 9.75 2.66
4195 9.75 3.06
4196 9.75 2.80
4197 9.75 2.66
4198 9.75 2.80
4199 9.75 3.06
4200 9.74 2.65
4201 9.74 3.05
4202 9.74 2.80
4203 9.74 3.19
4204 9.74 2.79
4205 9.73 2.79
4206 9.73 2.81
4207 9.73 2.65
4208 9.73 2.66
4209 9.73 3.14
4210 9.72 3.05
4211 9.72 2.65
4212 9.72 2.81
4213 9.71 3.13
4214 9.71 2.77
4215 9.71 2.78
4216 9.71 2.65
4217 9.70 3.08
4218 9.70 3.04
4219 9.70 3.18
4220 9.70 3.08
4221 9.69 2.65
4222 9.69 3.13
4223 9.69 2.77
4224 9.69 3.13
4225 9.69 3.08
4226 9.68 3.18
4227 9.68 2.64
4228 9.68 2.77
4229 9.68 2.64
4230 9.68 2.78
4231 9.68 3.04
4232 9.68 2.64
4233 9.67 3.12
4234 9.67 2.76
4235 9.67 2.77
4236 9.67 2.79
4237 9.67 2.78
4238 9.66 2.79
4239 9.66 3.12
4240 9.66 2.76
4241 9.66 2.79
4242 9.66 2.64
4243 9.65 2.77
4244 9.65 3.12
4245 9.65 2.77
4246 9.65 2.64
4247 9.65 2.76
4248 9.65 3.03
4249 9.65 2.63
4250 9.65 3.26
4251 9.65 2.75
4252 9.64 3.12
4253 9.64 2.75
4254 9.64 3.03
4255 9.64 2.76
4256 9.64 3.06
4257 9.64 2.63
4258 9.64 3.03
4259 9.64 3.06
4260 9.64 2.77
4261 9.64 2.78
4262 9.64 3.11
4263 9.63 2.76
4264 9.63 2.75
4265 9.63 3.25
4266 9.63 3.02
4267 9.63 2.62
4268 9.62 2.76
4269 9.62 3.06
4270 9.62 3.11
4271 9.62 2.75
4272 9.62 3.25
4273 9.62 2.75
4274 9.61 3.16
4275 9.60 2.75
4276 9.60 3.05
4277 9.60 2.77
4278 9.59 2.75
4279 9.59 2.77
4280 9.59 2.62
4281 9.59 3.05
4282 9.58 2.75
4283 9.58 3.10
4284 9.58 2.74
4285 9.58 3.05
4286 9.57 2.62
4287 9.57 2.62
4288 9.56 2.73
4289 9.56 2.74
4290 9.56 3.04
4291 9.56 2.73
4292 9.56 2.74
4293 9.55 3.14
4294 9.55 2.76
4295 9.55 2.60
4296 9.55 2.74
4297 9.55 3.04
4298 9.55 2.60
4299 9.55 3.09
4300 9.54 2.74
4301 9.54 2.74
4302 9.54 3.23
4303 9.54 3.04
4304 9.54 2.75
4305 9.54 2.61
4306 9.54 2.60
4307 9.53 2.76
4308 9.53 3.09
4309 9.53 2.72
4310 9.53 3.04
4311 9.53 2.76
4312 9.52 3.23
4313 9.52 3.14
4314 9.52 2.74
4315 9.52 3.08
4316 9.52 2.74
4317 9.52 2.99
4318 9.51 2.73
4319 9.51 2.73
4320 9.51 3.13
4321 9.51 2.60
4322 9.50 2.74
4323 9.50 3.08
4324 9.50 2.72
4325 9.49 2.72
4326 9.49 2.73
4327 9.49 2.71
4328 9.49 3.08
4329 9.49 2.71
4330 9.49 2.73
4331 9.49 2.73
4332 9.49 3.03
4333 9.49 2.71
4334 9.49 2.72
4335 9.48 2.71
4336 9.48 2.75
4337 9.47 3.21
4338 9.47 3.21
4339 9.47 2.72
4340 9.47 2.72
4341 9.47 2.98
4342 9.47 2.72
4343 9.47 3.02
4344 9.46 2.73
4345 9.46 2.59
4346 9.46 3.02
4347 9.45 2.70
4348 9.45 2.59
4349 9.45 2.71
4350 9.44 2.71
4351 9.44 2.71
4352 9.44 3.01
4353 9.44 2.73
4354 9.44 2.73
4355 9.44 2.73
4356 9.44 2.57
4357 9.43 3.01
4358 9.43 3.06
4359 9.42 2.69
4360 9.42 2.58
4361 9.42 2.70
4362 9.42 3.20
4363 9.42 2.58
4364 9.42 2.57
4365 9.42 2.70
4366 9.42 2.58
4367 9.41 2.73
4368 9.41 2.73
4369 9.41 3.20
4370 9.41 2.73
4371 9.40 3.01
4372 9.40 2.69
4373 9.40 2.96
4374 9.40 2.71
4375 9.40 3.00
4376 9.40 2.72
4377 9.39 3.19
4378 9.39 2.70
4379 9.39 2.57
4380 9.39 2.72
4381 9.39 2.70
4382 9.38 2.56
4383 9.38 3.10
4384 9.38 2.72
4385 9.38 3.10
4386 9.37 2.96
4387 9.37 2.57
4388 9.37 2.68
4389 9.37 3.04
4390 9.37 2.55
4391 9.36 2.69
4392 9.36 2.69
4393 9.36 2.68
4394 9.36 3.04
4395 9.36 2.69
4396 9.35 2.55
4397 9.35 2.69
4398 9.35 3.04
4399 9.35 2.56
4400 9.34 3.04
4401 9.34 2.69
4402 9.34 3.04
4403 9.34 2.56
4404 9.34 2.71
4405 9.33 2.71
4406 9.33 2.71
4407 9.33 3.04
4408 9.33 2.56
4409 9.33 2.68
4410 9.32 2.68
4411 9.32 3.03
4412 9.32 2.68
4413 9.31 2.68
4414 9.31 2.68
4415 9.31 3.17
4416 9.31 2.68
4417 9.31 2.98
4418 9.31 2.98
4419 9.30 2.66
4420 9.30 3.03
4421 9.30 2.69
4422 9.30 2.94
4423 9.30 2.98
4424 9.30 2.68
4425 9.30 2.70
4426 9.30 3.03
4427 9.29 2.70
4428 9.29 3.08
4429 9.29 2.70
4430 9.28 2.70
4431 9.28 3.02
4432 9.28 2.97
4433 9.28 3.16
4434 9.28 3.02
4435 9.27 3.07
4436 9.27 2.67
4437 9.27 2.54
4438 9.26 2.69
4439 9.26 3.07
4440 9.26 3.07
4441 9.25 2.54
4442 9.25 2.66
4443 9.25 2.69
4444 9.24 2.66
4445 9.24 2.64
4446 9.24 2.68
4447 9.23 2.53
4448 9.23 2.64
4449 9.23 2.53
4450 9.23 2.64
4451 9.23 2.67
4452 9.23 2.67
4453 9.23 2.67
4454 9.22 2.68
4455 9.22 2.53
4456 9.22 3.06
4457 9.22 2.53
4458 9.22 2.68
4459 9.22 2.96
4460 9.22 2.96
4461 9.22 2.96
4462 9.21 2.67
4463 9.21 2.64
4464 9.21 2.68
4465 9.21 2.52
4466 9.21 3.14
4467 9.20 2.52
4468 9.20 3.00
4469 9.20 2.65
4470 9.20 2.52
4471 9.19 2.65
4472 9.19 2.91
4473 9.19 2.66
4474 9.18 3.00
4475 9.18 2.63
4476 9.18 3.00
4477 9.18 3.14
4478 9.17 2.95
4479 9.17 2.95
4480 9.17 2.52
4481 9.17 2.66
4482 9.17 2.66
4483 9.16 2.66
4484 9.15 2.62
4485 9.15 2.51
4486 9.15 2.66
4487 9.15 2.94
4488 9.14 3.04
4489 9.14 2.94
4490 9.14 2.66
4491 9.13 2.98
4492 9.13 3.13
4493 9.13 2.66
4494 9.13 2.98
4495 9.13 2.62
4496 9.13 2.98
4497 9.12 2.89
4498 9.12 2.89
4499 9.12 2.93
4500 9.12 3.03
4501 9.12 2.64
4502 9.11 3.03
4503 9.11 2.93
4504 9.11 3.12
4505 9.11 2.93
4506 9.10 2.64
4507 9.09 2.65
4508 9.09 2.97
4509 9.09 2.65
4510 9.08 2.97
4511 9.08 2.65
4512 9.08 2.49
4513 9.08 3.03
4514 9.08 3.11
4515 9.07 3.11
4516 9.07 2.49
4517 9.06 2.87
4518 9.06 3.02
4519 9.05 2.49
4520 9.05 2.49
4521 9.05 2.87
4522 9.05 2.48
4523 9.04 2.96
4524 9.04 2.63
4525 9.04 3.01
4526 9.04 2.63
4527 9.04 3.10
4528 9.03 2.48
4529 9.02 2.91
4530 9.02 2.48
4531 9.02 3.10
4532 9.02 2.63
4533 9.02 3.01
4534 9.01 2.95
4535 9.00 2.90
4536 9.00 2.86
4537 8.99 2.62
4538 8.99 3.09
4539 8.99 2.47
4540 8.98 2.47
4541 8.98 2.47
4542 8.98 2.90
4543 8.98 2.94
4544 8.97 2.90
4545 8.97 2.62
4546 8.97 2.62
4547 8.97 3.00
4548 8.97 2.62
4549 8.97 2.89
4550 8.96 2.61
4551 8.96 2.61
4552 8.94 2.89
4553 8.94 2.61
4554 8.93 2.61
4555 8.92 3.07
4556 8.91 2.93
4557 8.91 2.88
4558 8.91 2.98
4559 8.89 2.98
4560 8.88 2.83
4561 8.87 3.06
4562 8.86 3.06
4563 8.86 2.87
4564 8.86 2.97
4565 8.85 2.97
4566 8.85 2.82
4567 8.84 2.58
4568 8.82 2.86
4569 8.82 2.81
4570 8.82 2.96
4571 8.82 2.58
4572 8.81 2.86
4573 8.80 3.04
4574 8.80 2.57
4575 8.80 2.95
4576 8.79 2.95
4577 8.79 2.80
4578 8.77 2.80
4579 8.77 2.80
4580 8.77 3.03
4581 8.76 2.89
4582 8.76 2.89
4583 8.75 2.56
4584 8.74 2.56
4585 8.74 2.94
4586 8.74 2.56
4587 8.74 2.79
4588 8.74 2.94
4589 8.73 3.02
4590 8.73 2.56
4591 8.71 2.93
4592 8.68 2.54
4593 8.68 2.54
4594 8.68 3.01
4595 8.68 2.82
4596 8.67 2.54
4597 8.66 2.54
4598 8.66 3.00
4599 8.66 2.77
4600 8.65 2.54
4601 8.65 2.77
4602 8.65 2.54
4603 8.64 2.53
4604 8.63 2.53
4605 8.63 2.91
4606 8.63 2.53
4607 8.63 2.91
4608 8.63 2.85
4609 8.63 2.53
4610 8.62 2.99
4611 8.62 2.81
4612 8.62 2.85
4613 8.61 2.81
4614 8.60 2.85
4615 8.60 2.80
4616 8.59 2.85
4617 8.59 2.90
4618 8.58 2.90
4619 8.58 2.98
4620 8.58 2.98
4621 8.58 2.84
4622 8.58 2.84
4623 8.57 2.84
4624 8.57 2.84
4625 8.55 2.51
4626 8.55 2.98
4627 8.55 2.98
4628 8.55 2.51
4629 8.54 2.97
4630 8.53 2.51
4631 8.51 2.50
4632 8.51 2.78
4633 8.51 2.96
4634 8.50 2.78
4635 8.50 2.78
4636 8.49 2.78
4637 8.49 2.50
4638 8.48 2.82
4639 8.47 2.95
4640 8.47 2.49
4641 8.45 2.49
4642 8.45 2.95
4643 8.45 2.77
4644 8.43 2.48
4645 8.43 2.80
4646 8.41 2.94
4647 8.40 2.47
4648 8.40 2.94
4649 8.40 2.47
4650 8.39 2.93
4651 8.38 2.47
4652 8.38 2.75
4653 8.37 2.79
4654 8.36 2.93
4655 8.36 2.46
4656 8.34 2.92
4657 8.34 2.74
4658 8.34 2.92
4659 8.33 2.78
4660 8.33 2.74
4661 8.33 2.92
4662 8.32 2.92
4663 8.32 2.45
4664 8.31 2.45
4665 8.30 2.91
4666 8.29 2.77
4667 8.29 2.77
4668 8.29 2.45
4669 8.28 2.76
4670 8.25 2.90
4671 8.25 2.76
4672 8.22 2.89
4673 8.20 2.70
4674 8.20 2.70
4675 8.19 2.70
4676 8.19 2.88
4677 8.18 2.70
4678 8.18 2.70
4679 8.16 2.87
4680 8.15 2.87
4681 8.14 2.87
4682 8.13 2.87
4683 8.13 2.87
4684 8.13 2.73
4685 8.11 2.72
4686 8.10 2.68
4687 8.10 2.68
4688 8.10 2.68
4689 8.10 2.68
4690 8.09 2.71
4691 8.06 2.71
4692 8.06 2.85
4693 8.06 2.85
4694 8.05 2.85
4695 8.04 2.66
4696 8.04 2.84
4697 8.01 2.84
4698 8.01 2.66
4699 8.01 2.65
4700 8.00 2.65
4701 7.98 2.65
4702 7.97 2.83
4703 7.97 2.82
4704 7.95 2.82
4705 7.94 2.82
4706 7.94 2.82
4707 7.89 2.62
4708 7.87 2.80
4709 7.87 2.62
4710 7.85 2.61
4711 7.84 2.61
4712 7.82 2.61
4713 7.82 2.79
4714 7.80 2.60
4715 7.78 2.78
4716 7.75 2.59
4717 7.74 2.77
4718 7.69 2.75
4719 7.68 2.57
4720 7.68 2.75
4721 7.68 2.75
4722 7.66 2.75
4723 7.62 2.73
4724 7.59 2.73
4725 7.58 2.72
4726 7.56 2.72
4727 7.55 2.72
4728 7.50 2.70
4729 7.49 2.70
4730 7.49 2.70
4731 7.49 2.70
4732 7.48 2.70
4733 7.47 2.70
4734 7.46 2.69
4735 7.46 2.69
4736 7.46 2.69
4737 7.46 2.69
4738 7.44 2.69
4739 7.44 2.69
4740 7.44 2.69
4741 7.43 2.69
4742 7.43 2.68
4743 7.38 2.67
4744 7.38 2.67
4745 7.37 2.67
4746 7.35 2.66
4747 7.34 2.66
4748 7.33 2.66
4749 7.33 2.66
4750 7.32 2.66
4751 7.31 2.65
4752 7.25 2.64
4753 7.25 2.64
4754 7.24 2.64
4755 7.23 2.63
4756 7.18 2.62
4757 7.12 2.61
4758 7.12 2.61
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 2 hrs 26 mins 46.42 secs ( 8806.42 secs)
Finished: Sun Aug 25 22:08:18 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT TRANSLATION FUNCTION 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
-----------------------------
DATA FOR TRANSLATION FUNCTION
-----------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 0.90 25.69 (23679)
SigmaN Parameters
-----------------
Overall Isotropic B-factor: 3.535
Solvent Scale: 0.000
Solvent B-factor: 0.000
Anisotropy parameters:
betaHH betaKK betaLL betaHK betaHL betaKL
0.005691 0.006719 0.002692 0.007361 0.002322 0.003055
Alternative conventions
Aniso beta (U ) (B ) (Refmac5 B)
HH 0.005691 ( 0.089483) ( 7.06531) ( 0.88316)
KK 0.006719 ( 0.102268) ( 8.07475) ( 1.00934)
LL 0.002692 ( 0.089997) ( 7.10590) ( 0.88824)
HK 0.007361 ( 0.056932) ( 4.49516) ( 0.56189)
HL 0.002322 ( 0.026615) ( 2.10146) ( 0.26268)
KL 0.003055 ( 0.034454) ( 2.72040) ( 0.34005)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (23679)
- half number of centrics (0/2)
= -23679
With correction for SigF,
Wilson log(likelihood) = -23643.7
----------
ENSEMBLING
----------
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (32 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 5.47 1 0.912 +0.000/+0.000 (0.912/0.912)
2 0.912 (0.912/0.912)
3 0.912 (0.912/0.912)
4 0.912 (0.912/0.912)
5 0.912 (0.912/0.912)
6 0.912 (0.912/0.912)
7 0.912 (0.912/0.912)
8 0.912 (0.912/0.912)
9 0.912 (0.912/0.912)
10 0.912 (0.912/0.912)
11 0.912 (0.912/0.912)
12 0.912 (0.912/0.912)
13 0.912 (0.912/0.912)
14 0.912 (0.912/0.912)
15 0.912 (0.912/0.912)
16 0.912 (0.912/0.912)
17 0.912 (0.912/0.912)
18 0.912 (0.912/0.912)
19 0.912 (0.912/0.912)
20 0.912 (0.912/0.912)
21 0.912 (0.912/0.912)
22 0.912 (0.912/0.912)
23 0.912 (0.912/0.912)
24 0.912 (0.912/0.912)
25 0.912 (0.912/0.912)
26 0.912 (0.912/0.912)
27 0.912 (0.912/0.912)
28 0.912 (0.912/0.912)
29 0.912 (0.912/0.912)
30 0.912 (0.912/0.912)
---------------------
TRANSLATION FUNCTIONS
---------------------
Target Function: LETF1
Raw peaks will be used for rescoring
Clustered peaks will be saved after rescoring
Sampling: 0.23 Angstroms
-----------------------------
TRANSLATION FUNCTION #1 OF 32
-----------------------------
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Set #1: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
This TF set has 153 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 100.4 66.8 131.8 autoMR
2 274.2 74.3 315.1 autoMR
3 89.0 67.2 321.7 autoMR
4 260.8 111.9 318.6 autoMR
5 269.9 71.6 319.6 autoMR
6 276.4 112.6 149.9 autoMR
7 272.3 113.4 140.5 autoMR
8 86.0 73.9 322.8 autoMR
9 81.2 71.9 328.2 autoMR
10 280.4 97.0 146.9 autoMR
11 93.9 69.4 316.4 autoMR
12 275.8 81.8 135.6 autoMR
13 97.8 63.4 136.4 autoMR
14 273.3 88.9 142.0 autoMR
15 276.4 74.1 138.1 autoMR
16 275.2 74.5 129.5 autoMR
17 278.4 89.9 140.6 autoMR
18 91.7 61.9 322.9 autoMR
19 202.1 172.1 256.5 autoMR
20 83.5 67.0 329.8 autoMR
21 277.6 101.4 149.0 autoMR
22 268.2 66.7 321.1 autoMR
23 87.3 80.5 137.5 autoMR
24 275.7 92.4 145.2 autoMR
25 261.2 113.1 312.0 autoMR
26 92.1 28.0 137.0 autoMR
27 273.0 114.5 130.3 autoMR
28 81.7 77.8 320.1 autoMR
29 92.3 75.4 316.6 autoMR
30 199.7 172.7 248.8 autoMR
31 82.8 32.2 142.7 autoMR
32 256.3 108.5 322.1 autoMR
33 291.4 10.5 120.2 autoMR
34 96.5 32.6 131.4 autoMR
35 97.7 63.1 128.5 autoMR
36 89.5 73.6 138.8 autoMR
37 157.8 2.7 77.2 autoMR
38 78.6 78.4 329.1 autoMR
39 255.4 111.4 326.3 autoMR
40 84.3 24.9 141.2 autoMR
41 302.0 5.3 110.4 autoMR
42 294.5 14.5 120.8 autoMR
43 214.8 8.0 25.9 autoMR
44 319.7 14.8 102.0 autoMR
45 271.3 112.3 150.4 autoMR
46 131.1 23.1 117.8 autoMR
47 95.7 38.4 134.3 autoMR
48 97.7 58.4 143.4 autoMR
49 139.1 19.1 105.1 autoMR
50 125.9 5.9 112.9 autoMR
51 243.2 4.9 352.7 autoMR
52 95.9 65.1 142.4 autoMR
53 99.4 71.7 125.2 autoMR
54 146.0 10.8 93.2 autoMR
55 327.3 8.7 82.4 autoMR
56 273.4 117.3 125.9 autoMR
57 95.8 147.5 322.7 autoMR
58 272.3 15.5 138.8 autoMR
59 267.2 111.2 126.6 autoMR
60 108.4 19.2 119.6 autoMR
61 203.3 171.5 263.0 autoMR
62 78.5 59.8 336.6 autoMR
63 43.5 171.0 266.1 autoMR
64 96.6 140.6 323.3 autoMR
65 323.3 23.0 105.6 autoMR
66 95.5 144.3 318.2 autoMR
67 75.9 72.0 336.5 autoMR
68 133.0 28.2 114.7 autoMR
69 329.7 17.9 257.1 autoMR
70 108.0 13.8 120.9 autoMR
71 52.4 166.1 281.8 autoMR
72 345.0 2.4 63.7 autoMR
73 196.2 173.0 240.0 autoMR
74 268.8 109.9 119.6 autoMR
75 41.4 169.2 274.6 autoMR
76 76.0 21.8 145.9 autoMR
77 98.7 63.3 316.2 autoMR
78 73.7 171.7 299.8 autoMR
79 66.2 4.5 170.0 autoMR
80 60.4 114.7 331.2 autoMR
81 61.3 109.5 332.1 autoMR
82 267.4 78.6 304.4 autoMR
83 84.0 171.3 300.2 autoMR
84 112.0 33.5 120.4 autoMR
85 276.7 112.6 124.3 autoMR
86 263.9 156.1 310.1 autoMR
87 43.0 171.8 260.3 autoMR
88 94.7 58.6 318.1 autoMR
89 55.6 115.3 332.2 autoMR
90 44.3 163.9 284.2 autoMR
91 341.4 14.4 78.6 autoMR
92 144.4 28.0 104.4 autoMR
93 264.5 170.2 301.1 autoMR
94 267.9 69.8 299.5 autoMR
95 145.6 2.6 255.2 autoMR
96 16.9 162.8 267.8 autoMR
97 110.1 98.9 177.9 autoMR
98 23.8 166.9 253.6 autoMR
99 58.8 106.4 336.1 autoMR
100 164.1 177.3 30.7 autoMR
101 273.4 110.7 118.2 autoMR
102 293.6 5.7 299.7 autoMR
103 317.0 177.1 190.0 autoMR
104 245.4 84.2 354.4 autoMR
105 23.5 171.1 265.8 autoMR
106 83.7 50.2 314.9 autoMR
107 79.7 50.2 324.1 autoMR
108 191.0 166.5 255.6 autoMR
109 21.7 165.1 262.0 autoMR
110 296.0 17.7 286.9 autoMR
111 192.7 16.6 52.3 autoMR
112 242.5 80.3 357.0 autoMR
113 24.8 7.5 208.9 autoMR
114 246.6 81.3 349.9 autoMR
115 255.4 10.1 341.3 autoMR
116 256.7 100.5 327.4 autoMR
117 229.7 176.2 100.1 autoMR
118 278.1 111.5 116.8 autoMR
119 110.0 38.7 124.5 autoMR
120 86.9 169.9 132.5 autoMR
121 85.8 106.7 124.6 autoMR
122 193.5 7.3 216.1 autoMR
123 254.6 168.3 301.7 autoMR
124 263.6 151.4 316.8 autoMR
125 138.9 32.0 112.1 autoMR
126 275.2 132.5 140.0 autoMR
127 282.1 171.8 333.5 autoMR
128 5.1 11.8 230.5 autoMR
129 223.4 171.4 263.4 autoMR
130 90.6 107.5 123.3 autoMR
131 73.9 76.6 334.7 autoMR
132 298.1 11.6 288.9 autoMR
133 84.0 52.6 327.2 autoMR
134 138.5 7.9 258.9 autoMR
135 264.6 152.6 306.7 autoMR
136 358.2 162.8 244.2 autoMR
137 120.9 114.7 155.3 autoMR
138 61.4 83.0 1.7 autoMR
139 267.2 144.0 317.8 autoMR
140 309.6 94.9 185.0 autoMR
141 309.9 24.2 265.7 autoMR
142 352.4 7.1 237.6 autoMR
143 263.5 106.3 125.3 autoMR
144 56.0 113.0 337.5 autoMR
145 273.6 120.1 121.4 autoMR
146 97.8 134.0 137.7 autoMR
147 69.0 64.5 342.8 autoMR
148 36.1 107.4 22.8 autoMR
149 185.4 162.8 244.2 autoMR
150 329.1 74.5 196.2 autoMR
151 334.6 74.8 195.2 autoMR
152 70.6 73.6 338.8 autoMR
153 326.1 169.7 100.0 autoMR
SET #1 of 32 TRIAL #1 of 153
----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7919
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.8037 (4.62)
Highest Score (Z-score): 39.0579 (4.39)
Lowest Score (Z-score): 0.913557 (-3.88)
Finding symmetry equivalents...
Done
930 unique interpolated peaks in FTF
Storing points...
Done
930 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.300 0.166 0.153 39.1161 4.40
2 0.301 0.167 0.154 39.1129 4.40
3 0.316 0.704 0.064 38.8746 4.35
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.116062
2 39.112917
3 38.874632
4 38.537134
5 38.414113
6 38.387948
7 38.117080
8 37.939522
9 36.455350
10 36.450510
11 36.429821
12 36.404360
13 35.992260
14 35.853592
15 35.406751
16 35.364887
17 35.267897
18 35.246045
19 35.058319
20 35.028162
21 34.979971
22 34.969073
23 34.489130
24 34.292546
25 34.271347
26 34.252998
27 34.176298
28 34.030898
29 34.027721
30 33.919227
31 33.871141
32 33.691921
33 33.676371
34 33.650509
35 33.517103
36 33.485207
37 33.464665
38 33.225102
39 33.222617
40 33.206558
41 33.190901
42 33.190509
43 33.189376
44 33.158982
45 33.157496
46 33.143687
47 33.137189
48 33.135483
49 33.123870
50 33.060825
51 33.006903
52 32.921807
53 32.871809
54 32.830513
55 32.790549
56 32.706138
57 32.697743
58 32.666280
59 32.651169
60 32.626406
61 32.623834
62 32.552457
63 32.546250
64 32.523888
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #1 of 153
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #1 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.301 0.167 0.154 +30.70 4.40 0 3 39.11/ 39.12
2 3 0.316 0.704 0.064 +29.95 4.35 10 3 38.87/ 38.87
3 6 0.824 0.721 0.057 +29.62 4.24 9 2 38.39/ 38.41
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.697578 3
2 29.952881 3
3 29.619371 2
$$
SET #1 of 32 TRIAL #2 of 153
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8052
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.351 (5.15)
Highest Score (Z-score): 37.5204 (3.92)
Lowest Score (Z-score): -5.04277 (-4.35)
Finding symmetry equivalents...
Done
935 unique interpolated peaks in FTF
Storing points...
Done
935 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 106 sites over 67.5% of top
106 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.756 0.596 0.532 37.6163 3.94
2 0.107 0.972 0.292 36.4828 3.72
3 0.090 0.963 0.286 36.1706 3.66
#SITES = 106: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.616257
2 36.482752
3 36.170593
4 35.997657
5 35.512188
6 35.143247
7 35.024451
8 34.993159
9 34.976266
10 34.893351
11 34.779562
12 34.733278
13 34.687850
14 34.585110
15 34.581283
16 34.509428
17 34.500677
18 34.460251
19 34.444532
20 34.183922
21 34.154502
22 34.065846
23 34.027853
24 33.996013
25 33.889167
26 33.849959
27 33.835761
28 33.779198
29 33.719128
30 33.664879
31 33.651869
32 33.645002
33 33.631562
34 33.579955
35 33.521613
36 33.474767
37 33.447084
38 33.368260
39 33.327998
40 33.124003
41 33.090144
42 32.955061
43 32.917579
44 32.894313
45 32.869024
46 32.857848
47 32.711044
48 32.708480
49 32.536938
50 32.527035
51 32.524143
52 32.431191
53 32.412264
54 32.378732
55 32.374875
56 32.297671
57 32.285282
58 32.274449
59 32.130992
60 32.054353
61 32.042304
62 32.020737
63 32.012942
64 32.004662
65 31.982860
66 31.976537
67 31.957902
68 31.933810
69 31.923489
70 31.848667
71 31.845776
72 31.828898
73 31.814367
74 31.708863
75 31.687764
76 31.654324
77 31.614691
78 31.545174
79 31.535508
80 31.505252
81 31.435431
82 31.430991
83 31.426401
84 31.353759
85 31.344887
86 31.344878
87 31.328671
88 31.325343
89 31.322809
90 31.286303
91 31.255022
92 31.253693
93 31.243441
94 31.241399
95 31.220957
96 31.179752
97 31.151398
98 31.147760
99 31.139048
100 31.135394
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #2 of 153
0% 100%
|==| DONE
Top 106 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #2 of 153
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.756 0.596 0.532 +26.36 3.94 0 1 37.62/ 37.62
2 2 0.107 0.972 0.292 +26.15 3.72 11 2 36.48/ 36.48
3 6 0.350 0.150 0.102 +25.99 3.46 12 3 35.14/ 35.51
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.362621 1
2 26.150602 2
3 25.991194 3
$$
SET #1 of 32 TRIAL #3 of 153
----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0629
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.3523 (4.57)
Highest Score (Z-score): 41.6079 (5.09)
Lowest Score (Z-score): 1.58734 (-3.67)
Finding symmetry equivalents...
Done
1067 unique interpolated peaks in FTF
Storing points...
Done
1067 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.459 0.129 0.308 41.6346 5.09
2 0.176 0.539 0.568 39.2791 4.58
3 0.174 0.543 0.569 39.2290 4.57
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.634612
2 39.279103
3 39.229037
4 39.175561
5 38.589776
6 36.060137
7 35.965875
8 35.953433
9 35.755562
10 35.733966
11 35.698284
12 35.636339
13 35.476155
14 35.440609
15 34.883616
16 34.876025
17 34.732579
18 34.566970
19 34.561207
20 34.140557
21 34.122865
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #3 of 153
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #3 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.459 0.129 0.308 +33.04 5.09 0 1 41.63/ 41.63
2 5 0.703 0.346 0.298 +30.62 4.43 5 1 38.59/ 38.59
3 4 0.182 0.532 0.564 +30.51 4.56 13 3 39.18/ 39.28
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 33.041122 1
2 30.623125 1
3 30.513991 3
$$
SET #1 of 32 TRIAL #4 of 153
----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5911
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.1595 (4.56)
Highest Score (Z-score): 36.5625 (4.04)
Lowest Score (Z-score): 0.0293019 (-3.98)
Finding symmetry equivalents...
Done
941 unique interpolated peaks in FTF
Storing points...
Done
941 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.373 0.906 0.973 36.7215 4.07
2 0.373 0.907 0.973 36.6830 4.06
3 0.611 0.242 0.236 36.6061 4.05
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.721544
2 36.683023
3 36.606065
4 35.756140
5 35.527352
6 35.104518
7 35.090087
8 34.997881
9 34.716351
10 34.704096
11 34.640218
12 34.639178
13 34.582345
14 33.883288
15 33.872520
16 33.759285
17 33.673723
18 33.658005
19 33.623966
20 33.562453
21 33.341330
22 33.324682
23 33.242809
24 33.241795
25 33.142221
26 33.137735
27 33.080046
28 32.836085
29 32.810740
30 32.803986
31 32.763981
32 32.637937
33 32.550330
34 32.546943
35 32.433923
36 32.319589
37 32.295010
38 32.294367
39 32.275413
40 32.261136
41 31.910791
42 31.778168
43 31.750366
44 31.735451
45 31.636196
46 31.595122
47 31.554563
48 31.512963
49 31.505903
50 31.488714
51 31.368263
52 31.346096
53 31.280064
54 31.238877
55 31.177845
56 31.149668
57 31.144976
58 31.136452
59 31.094676
60 31.085365
61 31.078079
62 31.045420
63 30.996633
64 30.994268
65 30.992880
66 30.988455
67 30.983821
68 30.975520
69 30.972784
70 30.963339
71 30.924214
72 30.900586
73 30.880935
74 30.861476
75 30.809238
76 30.767348
77 30.763659
78 30.755000
79 30.717551
80 30.697728
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #4 of 153
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #4 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.373 0.907 0.973 +28.99 4.06 0 2 36.68/ 36.72
2 3 0.611 0.242 0.236 +27.90 4.05 8 1 36.61/ 36.61
3 4 0.840 0.107 0.144 +27.19 3.86 9 1 35.76/ 35.76
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.993687 2
2 27.896560 1
3 27.192914 1
$$
SET #1 of 32 TRIAL #5 of 153
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.9135
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1937 (5.25)
Highest Score (Z-score): 34.9828 (3.58)
Lowest Score (Z-score): -4.86936 (-4.02)
Finding symmetry equivalents...
Done
866 unique interpolated peaks in FTF
Storing points...
Done
866 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 170 sites over 67.5% of top
170 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.910 0.977 0.939 35.1145 3.61
2 0.611 0.622 0.050 34.9300 3.57
3 0.445 0.452 0.916 34.4260 3.48
#SITES = 170: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.114509
2 34.929951
3 34.426009
4 34.342099
5 34.304988
6 33.891674
7 33.880130
8 33.868159
9 33.842809
10 33.666069
11 33.658743
12 33.571937
13 33.556572
14 33.479211
15 33.474484
16 33.437644
17 33.426384
18 33.399492
19 33.362518
20 33.350989
21 33.337891
22 33.274351
23 33.173275
24 33.016097
25 32.848676
26 32.827352
27 32.812033
28 32.797161
29 32.788388
30 32.701319
31 32.690339
32 32.652578
33 32.613126
34 32.551652
35 32.516331
36 32.487705
37 32.458776
38 32.364749
39 32.330045
40 32.229579
41 32.187732
42 32.163307
43 32.141128
44 32.115667
45 32.106809
46 32.089911
47 31.985282
48 31.963002
49 31.944204
50 31.941086
51 31.929461
52 31.925800
53 31.919831
54 31.919648
55 31.873123
56 31.866377
57 31.855137
58 31.847028
59 31.804023
60 31.788248
61 31.784837
62 31.714946
63 31.702241
64 31.696506
65 31.604175
66 31.584917
67 31.496667
68 31.436279
69 31.351658
70 31.336135
71 31.315712
72 31.299441
73 31.297496
74 31.284010
75 31.270009
76 31.268566
77 31.245121
78 31.216539
79 31.193050
80 31.152167
81 31.137559
82 31.134767
83 31.105005
84 31.086245
85 31.058360
86 31.050877
87 31.032682
88 30.930107
89 30.920453
90 30.914164
91 30.912680
92 30.904086
93 30.890087
94 30.860948
95 30.848126
96 30.842150
97 30.837241
98 30.831277
99 30.732580
100 30.655506
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #5 of 153
0% 100%
|==| DONE
Top 170 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #5 of 153
0% 100%
|============| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 93 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.602 0.959 0.013 +24.40 3.46 0 3 34.34/ 34.34
2 1 0.910 0.977 0.939 +24.37 3.61 7 1 35.11/ 35.11
3 2 0.611 0.622 0.050 +24.13 3.57 7 1 34.93/ 34.93
#SITES = 93: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.396921 3
2 24.367279 1
3 24.129607 1
$$
SET #1 of 32 TRIAL #6 of 153
----------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2563
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4882 (4.76)
Highest Score (Z-score): 42.1587 (5.18)
Lowest Score (Z-score): -2.35434 (-4.16)
Finding symmetry equivalents...
Done
1088 unique interpolated peaks in FTF
Storing points...
Done
1088 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.741 0.233 0.196 42.2731 5.20
2 0.742 0.234 0.197 42.2590 5.20
3 0.056 0.114 0.334 38.0121 4.31
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 42.273124
2 42.258984
3 38.012053
4 38.004851
5 36.423775
6 36.100594
7 35.896359
8 35.848991
9 35.747512
10 35.744914
11 35.687679
12 35.475185
13 35.250955
14 35.103178
15 34.997636
16 34.827193
17 34.781331
18 34.462587
19 34.284750
20 34.258724
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #6 of 153
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #6 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.741 0.233 0.196 +32.16 5.20 0 2 42.27/ 42.27
2 3 0.056 0.114 0.334 +29.14 4.31 9 2 38.01/ 38.01
3 6 0.954 0.522 0.616 +28.07 3.91 11 2 36.10/ 36.10
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.160595 2
2 29.138558 2
3 28.070792 2
$$
SET #1 of 32 TRIAL #7 of 153
----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8846
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4659 (4.84)
Highest Score (Z-score): 44.4944 (5.59)
Lowest Score (Z-score): -1.73813 (-3.97)
Finding symmetry equivalents...
Done
1074 unique interpolated peaks in FTF
Storing points...
Done
1074 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 11 sites over 67.5% of top
11 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.739 0.235 0.192 44.5647 5.60
2 0.739 0.234 0.192 44.5505 5.60
3 0.051 0.115 0.343 38.8783 4.43
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 44.564706
2 44.550455
3 38.878263
4 37.768223
5 37.589363
6 37.580094
7 37.267036
8 37.265499
9 37.183394
10 36.666834
11 36.630769
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #7 of 153
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #7 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.739 0.234 0.192 +33.79 5.60 0 2 44.55/ 44.56
2 3 0.051 0.115 0.343 +28.85 4.43 9 1 38.88/ 38.88
3 11 0.954 0.523 0.613 +27.49 3.96 11 2 36.63/ 36.67
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 33.788460 2
2 28.851067 1
3 27.485641 2
$$
SET #1 of 32 TRIAL #8 of 153
----------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1087
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.435 (4.56)
Highest Score (Z-score): 39.9204 (4.94)
Lowest Score (Z-score): -1.83199 (-4.23)
Finding symmetry equivalents...
Done
1020 unique interpolated peaks in FTF
Storing points...
Done
1020 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.466 0.136 0.311 40.0743 4.97
2 0.466 0.136 0.311 40.0595 4.97
3 0.186 0.553 0.571 38.9772 4.73
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.074286
2 40.059487
3 38.977213
4 38.936895
5 35.464176
6 35.462744
7 35.262308
8 34.992524
9 34.991158
10 34.866853
11 34.749411
12 33.321570
13 33.245154
14 33.238983
15 33.079513
16 32.951492
17 32.910062
18 32.841656
19 32.830057
20 32.776647
21 32.757770
22 32.751221
23 32.729836
24 32.725797
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #8 of 153
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #8 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.466 0.136 0.311 +31.84 4.97 0 2 40.07/ 40.07
2 4 0.186 0.554 0.571 +29.68 4.72 13 2 38.94/ 38.98
3 5 0.710 0.366 0.304 +27.22 3.96 5 2 35.46/ 35.46
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.842267 2
2 29.675221 2
3 27.223493 2
$$
SET #1 of 32 TRIAL #9 of 153
----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5673
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.3413 (4.59)
Highest Score (Z-score): 37.4024 (4.37)
Lowest Score (Z-score): -1.60834 (-4.13)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.193 0.543 0.563 37.4502 4.38
2 0.478 0.140 0.316 37.1354 4.31
3 0.627 0.922 0.992 36.6683 4.21
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.450222
2 37.135448
3 36.668292
4 35.271701
5 35.247326
6 34.487505
7 34.427026
8 34.157880
9 34.113568
10 34.095716
11 33.929508
12 33.880511
13 33.771535
14 33.735903
15 33.312222
16 33.302412
17 33.235544
18 33.224808
19 33.198042
20 33.006671
21 32.999886
22 32.998047
23 32.997484
24 32.813546
25 32.701952
26 32.679747
27 32.647304
28 32.633732
29 32.597487
30 32.461244
31 32.378693
32 32.375017
33 32.320479
34 32.174720
35 32.149549
36 32.098159
37 32.035242
38 32.002986
39 31.995356
40 31.977125
41 31.970396
42 31.940967
43 31.916222
44 31.824736
45 31.822026
46 31.807645
47 31.799979
48 31.796256
49 31.789924
50 31.739578
51 31.712616
52 31.690050
53 31.627945
54 31.561811
55 31.513819
56 31.508434
57 31.498972
58 31.492148
59 31.431530
60 31.427978
61 31.424935
62 31.423379
63 31.389358
64 31.346189
65 31.253701
66 31.157257
67 31.083512
68 31.049610
69 30.997554
70 30.953076
71 30.923554
72 30.916165
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #9 of 153
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #9 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.193 0.543 0.563 +28.94 4.38 0 1 37.45/ 37.45
2 2 0.478 0.140 0.316 +28.23 4.31 13 1 37.14/ 37.14
3 3 0.627 0.922 0.992 +27.79 4.21 12 1 36.67/ 36.67
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.938179 1
2 28.230484 1
3 27.791662 1
$$
SET #1 of 32 TRIAL #10 of 153
-----------------------------
Search Euler = 280.4 97.0 146.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3928
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.544 (4.82)
Highest Score (Z-score): 41.4844 (5.17)
Lowest Score (Z-score): -3.23978 (-4.10)
Finding symmetry equivalents...
Done
916 unique interpolated peaks in FTF
Storing points...
Done
916 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 9 sites over 67.5% of top
9 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.756 0.922 0.996 41.7381 5.22
2 0.756 0.922 0.996 41.6767 5.21
3 0.019 0.057 0.324 37.6090 4.37
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.738058
2 41.676679
3 37.609016
4 34.331235
5 34.318541
6 34.311096
7 34.274858
8 34.274319
9 34.134075
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #10 of 153
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #10 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.756 0.922 0.996 +32.38 5.21 0 2 41.68/ 41.74
2 3 0.019 0.057 0.324 +28.06 4.37 9 1 37.61/ 37.61
3 5 0.515 0.684 0.015 +25.93 3.69 5 4 34.32/ 34.33
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.381497 2
2 28.063353 1
3 25.934705 4
$$
SET #1 of 32 TRIAL #11 of 153
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5253
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4686 (4.55)
Highest Score (Z-score): 41.1435 (5.20)
Lowest Score (Z-score): -0.53889 (-3.96)
Finding symmetry equivalents...
Done
1005 unique interpolated peaks in FTF
Storing points...
Done
1005 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.450 0.131 0.306 41.2850 5.23
2 0.169 0.545 0.570 37.1277 4.32
3 0.178 0.527 0.559 36.4055 4.16
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.284956
2 37.127673
3 36.405523
4 36.278905
5 35.646253
6 35.645683
7 34.794766
8 34.734414
9 34.705058
10 34.704511
11 34.354841
12 34.348407
13 33.851774
14 33.846131
15 33.810887
16 33.629326
17 33.609387
18 33.601652
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #11 of 153
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #11 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.450 0.131 0.306 +32.67 5.23 0 1 41.28/ 41.28
2 2 0.169 0.545 0.570 +27.71 4.32 13 1 37.13/ 37.13
3 5 0.702 0.360 0.299 +27.56 3.99 5 2 35.65/ 35.65
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.670715 1
2 27.705139 1
3 27.558001 2
$$
SET #1 of 32 TRIAL #12 of 153
-----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.7534
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6737 (4.90)
Highest Score (Z-score): 40.5691 (4.87)
Lowest Score (Z-score): -3.76427 (-4.17)
Finding symmetry equivalents...
Done
851 unique interpolated peaks in FTF
Storing points...
Done
851 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.731 0.905 0.991 40.6519 4.89
2 0.730 0.905 0.991 40.6309 4.89
3 0.517 0.026 0.112 38.7582 4.51
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.651882
2 40.630875
3 38.758198
4 38.327696
5 37.007054
6 36.364612
7 36.209606
8 34.874130
9 34.871650
10 34.778057
11 34.027590
12 34.005472
13 34.000317
14 33.868334
15 33.826838
16 33.806701
17 33.797341
18 33.778944
19 33.735250
20 33.687177
21 33.511743
22 33.507451
23 33.369218
24 33.125303
25 33.029994
26 33.020271
27 33.001525
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #12 of 153
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #12 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.730 0.905 0.991 +30.33 4.89 0 2 40.63/ 40.65
2 3 0.517 0.026 0.112 +29.64 4.51 7 2 38.76/ 38.76
3 7 0.498 0.684 0.994 +27.82 3.99 5 1 36.21/ 36.21
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.327851 2
2 29.643122 2
3 27.824790 1
$$
SET #1 of 32 TRIAL #13 of 153
-----------------------------
Search Euler = 97.8 63.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3536
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0473 (4.66)
Highest Score (Z-score): 38.3477 (4.57)
Lowest Score (Z-score): -0.589837 (-3.78)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.303 0.708 0.063 38.4522 4.59
2 0.303 0.706 0.062 38.4185 4.58
3 0.294 0.162 0.153 38.3161 4.56
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.452188
2 38.418530
3 38.316137
4 38.286404
5 37.114341
6 36.815596
7 36.597213
8 36.342070
9 36.320034
10 35.592675
11 35.239989
12 34.808286
13 34.282611
14 34.277196
15 33.313767
16 33.199706
17 33.199133
18 33.035421
19 33.033753
20 33.016932
21 32.969688
22 32.843549
23 32.789545
24 32.566573
25 32.500324
26 32.145734
27 32.047266
28 32.029549
29 32.027989
30 31.936640
31 31.863294
32 31.735144
33 31.709175
34 31.677494
35 31.672307
36 31.591131
37 31.520759
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #13 of 153
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #13 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.293 0.161 0.153 +29.77 4.55 0 2 38.29/ 38.32
2 2 0.303 0.706 0.062 +29.23 4.58 9 2 38.42/ 38.45
3 5 0.817 0.712 0.048 +28.31 4.30 9 3 37.11/ 37.11
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.765340 2
2 29.230455 2
3 28.306339 3
$$
SET #1 of 32 TRIAL #14 of 153
-----------------------------
Search Euler = 273.3 88.9 142.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6844
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.2911 (4.87)
Highest Score (Z-score): 43.8509 (5.66)
Lowest Score (Z-score): -0.641983 (-3.48)
Finding symmetry equivalents...
Done
860 unique interpolated peaks in FTF
Storing points...
Done
860 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.736 0.907 0.995 44.0247 5.70
2 0.503 0.688 0.996 37.1376 4.28
3 0.503 0.688 0.995 37.1248 4.28
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 44.024668
2 37.137643
3 37.124753
4 36.548275
5 35.386597
6 35.372642
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #14 of 153
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #14 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.736 0.907 0.995 +33.98 5.70 0 1 44.02/ 44.02
2 3 0.503 0.688 0.995 +28.33 4.28 5 2 37.12/ 37.14
3 4 0.527 0.024 0.123 +26.86 4.16 7 1 36.55/ 36.55
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 33.975732 1
2 28.334660 2
3 26.857010 1
$$
SET #1 of 32 TRIAL #15 of 153
-----------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4497
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8253 (5.00)
Highest Score (Z-score): 37.5927 (4.36)
Lowest Score (Z-score): -4.08262 (-3.98)
Finding symmetry equivalents...
Done
893 unique interpolated peaks in FTF
Storing points...
Done
893 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.744 0.905 0.009 37.7905 4.40
2 0.743 0.904 0.009 37.7377 4.39
3 0.297 0.933 0.426 36.9375 4.23
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.790510
2 37.737680
3 36.937451
4 36.934872
5 35.046731
6 35.035401
7 34.301307
8 34.227461
9 34.209306
10 34.199763
11 34.047511
12 34.041971
13 33.983178
14 33.828679
15 33.633432
16 33.543585
17 33.424596
18 33.150507
19 32.991496
20 32.954395
21 32.905192
22 32.886567
23 32.871593
24 32.790544
25 32.646419
26 32.638628
27 32.635088
28 32.524259
29 32.476719
30 32.467665
31 32.394741
32 32.304826
33 32.304094
34 32.242800
35 32.206121
36 32.124401
37 32.043125
38 31.977302
39 31.961075
40 31.882949
41 31.878481
42 31.823220
43 31.795802
44 31.778007
45 31.756830
46 31.746854
47 31.735897
48 31.735731
49 31.727461
50 31.670998
51 31.494919
52 31.465558
53 31.447109
54 31.337963
55 31.327455
56 31.320136
57 31.309808
58 31.288282
59 31.118098
60 31.115697
61 31.110319
62 31.103847
63 31.079522
64 31.037305
65 30.962367
66 30.957933
67 30.903037
68 30.902914
69 30.901469
70 30.898082
71 30.845888
72 30.809763
73 30.797983
74 30.785943
75 30.705125
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #15 of 153
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #15 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.744 0.905 0.009 +27.14 4.40 0 2 37.79/ 37.79
2 3 0.297 0.933 0.426 +26.31 4.23 15 2 36.94/ 36.94
3 13 0.006 0.309 0.841 +26.17 3.63 10 2 33.98/ 33.98
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.140774 2
2 26.311317 2
3 26.173567 2
$$
SET #1 of 32 TRIAL #16 of 153
-----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6393
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1326 (4.96)
Highest Score (Z-score): 37.5291 (4.31)
Lowest Score (Z-score): -7.74492 (-4.81)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.590 0.917 0.886 37.6222 4.33
2 0.513 0.027 0.107 36.9953 4.20
3 0.512 0.026 0.106 36.9844 4.20
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.622249
2 36.995339
3 36.984365
4 36.788813
5 35.682614
6 35.277803
7 34.696267
8 34.693640
9 34.337628
10 34.079688
11 34.058966
12 33.856361
13 33.831274
14 33.816863
15 33.776586
16 33.757809
17 33.727925
18 33.351429
19 33.133300
20 32.874790
21 32.864184
22 32.851972
23 32.805376
24 32.791961
25 32.484450
26 32.482381
27 32.408853
28 32.400962
29 32.370973
30 32.360818
31 32.332591
32 32.224540
33 32.223441
34 32.217737
35 32.211468
36 32.128184
37 32.116172
38 31.960017
39 31.654585
40 31.612828
41 31.562866
42 31.509796
43 31.487678
44 31.449771
45 31.397437
46 31.269655
47 31.267944
48 31.264420
49 31.263799
50 31.247908
51 31.189303
52 31.084090
53 31.061314
54 31.019050
55 30.957090
56 30.892515
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #16 of 153
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #16 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.512 0.026 0.106 +27.97 4.20 0 2 36.98/ 37.00
2 1 0.590 0.917 0.886 +27.95 4.33 7 1 37.62/ 37.62
3 4 0.284 0.919 0.414 +26.92 4.16 10 1 36.79/ 36.79
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.967828 2
2 27.953327 1
3 26.920863 1
$$
SET #1 of 32 TRIAL #17 of 153
-----------------------------
Search Euler = 278.4 89.9 140.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3832
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.2858 (4.82)
Highest Score (Z-score): 43.3131 (5.61)
Lowest Score (Z-score): -2.62085 (-3.93)
Finding symmetry equivalents...
Done
859 unique interpolated peaks in FTF
Storing points...
Done
859 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.742 0.912 0.993 43.4828 5.65
2 0.507 0.685 0.002 37.2715 4.36
3 0.507 0.685 0.001 37.2689 4.36
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 43.482783
2 37.271491
3 37.268936
4 35.722647
5 35.277726
6 35.276093
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #17 of 153
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #17 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.742 0.912 0.993 +33.44 5.65 0 1 43.48/ 43.48
2 2 0.507 0.685 0.002 +28.46 4.36 5 2 37.27/ 37.27
3 4 0.003 0.048 0.326 +25.58 4.04 9 1 35.72/ 35.72
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 33.441576 1
2 28.458151 2
3 25.582238 1
$$
SET #1 of 32 TRIAL #18 of 153
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8551
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9673 (4.54)
Highest Score (Z-score): 37.4209 (4.50)
Lowest Score (Z-score): -0.491432 (-3.84)
Finding symmetry equivalents...
Done
1070 unique interpolated peaks in FTF
Storing points...
Done
1070 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.176 0.534 0.564 37.4890 4.52
2 0.178 0.521 0.556 37.0674 4.43
3 0.207 0.741 0.085 36.2458 4.24
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.489046
2 37.067448
3 36.245775
4 35.725665
5 35.688087
6 35.681838
7 34.942624
8 34.692736
9 34.522735
10 34.440875
11 34.321510
12 34.111526
13 34.025037
14 33.767184
15 33.684916
16 33.656036
17 33.522355
18 33.518522
19 33.454575
20 33.011333
21 32.846037
22 32.640263
23 32.123156
24 31.986315
25 31.973661
26 31.972567
27 31.926189
28 31.853767
29 31.834200
30 31.805126
31 31.651580
32 31.642817
33 31.571727
34 31.533559
35 31.532757
36 31.375556
37 31.339485
38 31.328907
39 31.313526
40 31.203067
41 31.186996
42 31.168040
43 31.161342
44 31.073834
45 31.020930
46 31.018890
47 30.993287
48 30.986977
49 30.971006
50 30.964064
51 30.893086
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #18 of 153
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #18 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.176 0.534 0.564 +29.05 4.52 0 2 37.49/ 37.49
2 6 0.703 0.339 0.295 +27.42 4.12 10 2 35.68/ 35.69
3 4 0.461 0.123 0.307 +27.07 4.13 13 1 35.73/ 35.73
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.045683 2
2 27.423849 2
3 27.069421 1
$$
SET #1 of 32 TRIAL #19 of 153
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3218
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4408 (4.83)
Highest Score (Z-score): 37.2524 (4.31)
Lowest Score (Z-score): -2.32207 (-3.88)
Finding symmetry equivalents...
Done
878 unique interpolated peaks in FTF
Storing points...
Done
878 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.259 0.982 0.430 37.3394 4.32
2 0.259 0.982 0.430 37.3253 4.32
3 0.987 0.013 0.397 35.5467 3.95
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.339355
2 37.325253
3 35.546704
4 35.542709
5 35.510501
6 35.478562
7 35.455621
8 34.983203
9 34.641035
10 34.525227
11 33.964158
12 33.910658
13 33.679711
14 33.678603
15 33.468957
16 33.412780
17 33.231699
18 33.201373
19 32.929090
20 32.837914
21 32.814828
22 32.793337
23 32.743483
24 32.722311
25 32.594963
26 32.590980
27 32.543222
28 32.522229
29 32.493681
30 32.378580
31 32.340664
32 32.298381
33 32.084075
34 32.012614
35 31.901118
36 31.896423
37 31.882623
38 31.882571
39 31.879711
40 31.830339
41 31.817458
42 31.766696
43 31.668153
44 31.632449
45 31.568436
46 31.550099
47 31.483708
48 31.440179
49 31.218181
50 31.183946
51 31.059530
52 31.038358
53 31.029988
54 31.006229
55 30.953320
56 30.705789
57 30.702630
58 30.698052
59 30.691811
60 30.674482
61 30.654032
62 30.627412
63 30.606371
64 30.591489
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #19 of 153
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #19 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.958 0.658 0.107 +27.09 3.95 0 1 35.51/ 35.51
2 1 0.259 0.982 0.430 +27.06 4.32 9 2 37.34/ 37.34
3 4 0.986 0.013 0.396 +26.28 3.95 9 2 35.54/ 35.55
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.085779 1
2 27.058746 2
3 26.284613 2
$$
SET #1 of 32 TRIAL #20 of 153
-----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5484
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5714 (4.61)
Highest Score (Z-score): 37.8451 (4.61)
Lowest Score (Z-score): -1.30364 (-3.88)
Finding symmetry equivalents...
Done
983 unique interpolated peaks in FTF
Storing points...
Done
983 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.186 0.529 0.559 38.0362 4.65
2 0.477 0.135 0.315 36.8284 4.39
3 0.218 0.744 0.081 35.0987 4.02
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.036248
2 36.828443
3 35.098717
4 34.154803
5 33.806334
6 33.742084
7 33.611378
8 33.549467
9 33.545344
10 33.429290
11 33.300686
12 33.151062
13 32.944226
14 32.834665
15 32.830595
16 32.705929
17 32.686770
18 32.356244
19 32.200566
20 31.956182
21 31.953292
22 31.914959
23 31.711350
24 31.559353
25 31.550748
26 31.549585
27 31.528783
28 31.460164
29 31.399961
30 31.385180
31 31.366694
32 31.324313
33 31.215214
34 31.211327
35 31.210189
36 31.195961
37 31.193982
38 31.187994
39 31.179624
40 31.173009
41 31.159722
42 31.154760
43 31.143362
44 31.135912
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #20 of 153
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #20 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.186 0.529 0.559 +29.45 4.65 0 1 38.04/ 38.04
2 2 0.477 0.135 0.315 +27.92 4.39 13 1 36.83/ 36.83
3 6 0.198 0.150 0.302 +25.45 3.72 9 4 33.74/ 33.81
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.447635 1
2 27.923586 1
3 25.449340 4
$$
SET #1 of 32 TRIAL #21 of 153
-----------------------------
Search Euler = 277.6 101.4 149.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5445
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3107 (4.68)
Highest Score (Z-score): 39.5936 (4.97)
Lowest Score (Z-score): -1.63635 (-3.83)
Finding symmetry equivalents...
Done
939 unique interpolated peaks in FTF
Storing points...
Done
939 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.756 0.924 0.997 39.7383 5.00
2 0.755 0.923 0.997 39.6921 4.99
3 0.734 0.219 0.191 37.0885 4.44
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.738309
2 39.692079
3 37.088478
4 36.490766
5 33.110852
6 33.097811
7 33.014758
8 32.992009
9 32.837399
10 32.809512
11 32.647850
12 32.565496
13 32.221399
14 32.159889
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #21 of 153
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #21 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.755 0.923 0.997 +30.67 4.99 0 2 39.69/ 39.74
2 3 0.734 0.219 0.191 +28.07 4.44 7 1 37.09/ 37.09
3 4 0.025 0.065 0.324 +27.39 4.31 9 1 36.49/ 36.49
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.671713 2
2 28.073417 1
3 27.394761 1
$$
SET #1 of 32 TRIAL #22 of 153
-----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5231
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3132 (5.32)
Highest Score (Z-score): 35.1047 (3.91)
Lowest Score (Z-score): -6.19432 (-3.85)
Finding symmetry equivalents...
Done
822 unique interpolated peaks in FTF
Storing points...
Done
822 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 104 sites over 67.5% of top
104 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.909 0.976 0.939 35.1858 3.92
2 0.909 0.976 0.939 35.1701 3.92
3 0.065 0.973 0.270 33.4269 3.59
#SITES = 104: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.185847
2 35.170120
3 33.426940
4 33.396939
5 33.311229
6 32.969913
7 32.946877
8 32.873795
9 32.856370
10 32.674893
11 32.668256
12 32.650257
13 32.057792
14 31.992842
15 31.964026
16 31.943558
17 31.887997
18 31.834902
19 31.780726
20 31.600799
21 31.584697
22 31.550777
23 31.540218
24 31.535102
25 31.512040
26 31.438532
27 31.379750
28 31.274782
29 31.218688
30 31.205772
31 31.150562
32 31.131068
33 31.096160
34 31.090236
35 31.083486
36 31.079624
37 31.075524
38 31.023542
39 30.986567
40 30.965464
41 30.923537
42 30.801817
43 30.791831
44 30.737010
45 30.611985
46 30.604759
47 30.597026
48 30.593105
49 30.491119
50 30.446626
51 30.435717
52 30.423723
53 30.395036
54 30.249495
55 30.204250
56 30.140035
57 30.032594
58 30.030996
59 29.979343
60 29.956002
61 29.932180
62 29.924657
63 29.922068
64 29.841490
65 29.725428
66 29.703418
67 29.695642
68 29.659494
69 29.657503
70 29.629368
71 29.535387
72 29.530464
73 29.498541
74 29.477696
75 29.378235
76 29.349176
77 29.296076
78 29.246836
79 29.239492
80 29.232936
81 29.184519
82 29.161399
83 29.146600
84 29.142033
85 29.123690
86 29.098238
87 29.061618
88 29.036865
89 29.017890
90 28.983761
91 28.901401
92 28.881331
93 28.877391
94 28.787126
95 28.768178
96 28.718289
97 28.708790
98 28.659308
99 28.650124
100 28.601128
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #22 of 153
0% 100%
|==| DONE
Top 104 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #22 of 153
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.909 0.976 0.939 +24.47 3.92 0 2 35.17/ 35.19
2 3 0.065 0.973 0.270 +23.56 3.59 9 2 33.43/ 33.43
3 5 0.602 0.969 0.014 +23.19 3.57 7 1 33.31/ 33.31
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.467856 2
2 23.558691 2
3 23.185050 1
$$
SET #1 of 32 TRIAL #23 of 153
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4289
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7911 (4.88)
Highest Score (Z-score): 38.1218 (4.57)
Lowest Score (Z-score): -3.05559 (-3.86)
Finding symmetry equivalents...
Done
937 unique interpolated peaks in FTF
Storing points...
Done
937 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.666 0.037 0.526 38.3562 4.62
2 0.666 0.036 0.526 38.3455 4.62
3 0.548 0.075 0.055 36.1882 4.18
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.356207
2 38.345490
3 36.188204
4 36.157646
5 35.378480
6 35.356406
7 34.516827
8 34.489754
9 34.448277
10 34.446556
11 34.428746
12 34.419243
13 34.361751
14 34.359644
15 34.359405
16 33.964567
17 33.639920
18 33.564526
19 33.563124
20 33.531068
21 33.342616
22 33.339925
23 33.286679
24 33.041123
25 32.598911
26 31.948070
27 31.947773
28 31.926860
29 31.614600
30 31.591519
31 31.591145
32 31.554511
33 31.542466
34 31.497315
35 31.456998
36 31.363892
37 31.363310
38 31.341999
39 31.331503
40 31.286360
41 31.275227
42 31.270321
43 31.188950
44 31.097499
45 31.067903
46 31.030688
47 31.025549
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #23 of 153
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #23 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.666 0.037 0.526 +27.87 4.62 0 2 38.36/ 38.36
2 3 0.548 0.075 0.055 +26.48 4.18 13 2 36.19/ 36.19
3 5 0.555 0.792 0.040 +26.23 4.01 13 3 35.38/ 35.38
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.874739 2
2 26.475057 2
3 26.225535 3
$$
SET #1 of 32 TRIAL #24 of 153
-----------------------------
Search Euler = 275.7 92.4 145.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4689
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8852 (4.79)
Highest Score (Z-score): 43.3971 (5.75)
Lowest Score (Z-score): -2.33204 (-3.81)
Finding symmetry equivalents...
Done
818 unique interpolated peaks in FTF
Storing points...
Done
818 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 4 sites over 67.5% of top
4 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.743 0.911 0.996 43.6371 5.80
2 0.742 0.910 0.996 43.5716 5.79
3 0.507 0.689 0.999 36.2454 4.25
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 43.637116
2 43.571557
3 36.245394
4 35.726799
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #24 of 153
0% 100%
|==| DONE
Top 4 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #24 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 3 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.742 0.910 0.996 +34.13 5.79 0 2 43.57/ 43.64
2 3 0.507 0.689 0.999 +27.34 4.25 5 1 36.25/ 36.25
3 4 0.009 0.047 0.318 +25.97 4.15 9 1 35.73/ 35.73
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 34.130132 2
2 27.339591 1
3 25.970403 1
$$
SET #1 of 32 TRIAL #25 of 153
-----------------------------
Search Euler = 261.2 113.1 312.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.285
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4882 (4.60)
Highest Score (Z-score): 34.7144 (3.96)
Lowest Score (Z-score): -4.55999 (-4.58)
Finding symmetry equivalents...
Done
907 unique interpolated peaks in FTF
Storing points...
Done
907 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.374 0.907 0.975 34.8475 3.99
2 0.369 0.901 0.029 34.1710 3.85
3 0.671 0.161 0.023 33.7133 3.75
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.847544
2 34.171027
3 33.713294
4 33.701562
5 33.317363
6 32.847387
7 32.696520
8 32.270100
9 32.103728
10 32.072099
11 32.067331
12 31.918656
13 31.910614
14 31.874194
15 31.844174
16 31.782830
17 31.766813
18 31.750076
19 31.734226
20 31.626151
21 31.563277
22 31.439336
23 31.435703
24 31.284309
25 31.268338
26 31.265157
27 31.143654
28 31.128670
29 30.979206
30 30.890542
31 30.798831
32 30.795837
33 30.767662
34 30.692362
35 30.653246
36 30.652407
37 30.636594
38 30.635037
39 30.585079
40 30.575013
41 30.549283
42 30.541742
43 30.477727
44 30.419655
45 30.396525
46 30.387492
47 30.265973
48 30.220098
49 30.213981
50 30.137021
51 30.061435
52 30.033954
53 30.026304
54 29.870001
55 29.857903
56 29.698440
57 29.612491
58 29.588642
59 29.587225
60 29.487438
61 29.402200
62 29.394945
63 29.362882
64 29.340274
65 29.328232
66 29.296733
67 29.187436
68 29.176320
69 29.173799
70 29.152047
71 29.015709
72 28.988416
73 28.980514
74 28.973065
75 28.971582
76 28.970808
77 28.969754
78 28.934484
79 28.927596
80 28.883096
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #25 of 153
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #25 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.374 0.907 0.975 +26.80 3.99 0 1 34.85/ 34.85
2 4 0.673 0.162 0.023 +24.74 3.74 6 2 33.70/ 33.71
3 5 0.604 0.240 0.230 +24.66 3.66 8 1 33.32/ 33.32
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.799495 1
2 24.736154 2
3 24.655522 1
$$
SET #1 of 32 TRIAL #26 of 153
-----------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0686
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0915 (4.70)
Highest Score (Z-score): 39.5414 (4.99)
Lowest Score (Z-score): -1.98479 (-3.85)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.568 0.987 0.038 39.7857 5.05
2 0.569 0.988 0.038 39.7500 5.04
3 0.097 0.128 0.334 34.9494 4.02
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.785679
2 39.749998
3 34.949416
4 34.622932
5 34.608684
6 34.466232
7 34.254963
8 34.163579
9 33.439238
10 33.427633
11 33.102222
12 32.667549
13 32.270473
14 32.159804
15 32.116793
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #26 of 153
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #26 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.568 0.987 0.038 +29.13 5.05 0 2 39.79/ 39.79
2 6 0.859 0.514 0.050 +26.19 3.91 10 1 34.47/ 34.47
3 3 0.097 0.128 0.334 +25.67 4.02 12 2 34.95/ 34.95
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.134629 2
2 26.187936 1
3 25.667008 2
$$
SET #1 of 32 TRIAL #27 of 153
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8015
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1484 (4.88)
Highest Score (Z-score): 36.6013 (4.19)
Lowest Score (Z-score): -3.36837 (-4.00)
Finding symmetry equivalents...
Done
1038 unique interpolated peaks in FTF
Storing points...
Done
1038 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.289 0.258 0.112 36.7318 4.22
2 0.512 0.614 0.980 35.7494 4.02
3 0.731 0.243 0.182 34.9414 3.85
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.731840
2 35.749394
3 34.941385
4 34.924449
5 34.499965
6 34.486608
7 34.309423
8 34.235004
9 34.231186
10 34.230864
11 34.222144
12 34.203105
13 34.044844
14 34.015184
15 34.006387
16 33.954074
17 33.906956
18 33.888408
19 33.762567
20 33.522917
21 33.509780
22 33.464948
23 33.006622
24 32.995780
25 32.831241
26 32.702131
27 32.582163
28 32.538651
29 32.366272
30 32.338529
31 32.315600
32 32.088301
33 31.937611
34 31.910723
35 31.708964
36 31.675545
37 31.544433
38 31.438374
39 31.414811
40 31.407620
41 31.404745
42 31.349708
43 31.346669
44 31.325486
45 31.109613
46 30.946126
47 30.869776
48 30.848165
49 30.649791
50 30.624844
51 30.580050
52 30.576231
53 30.557981
54 30.465347
55 30.456126
56 30.427761
57 30.337407
58 30.333007
59 30.270499
60 30.197152
61 30.196900
62 30.195379
63 30.192770
64 30.178276
65 30.126283
66 30.089928
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #27 of 153
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #27 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.289 0.258 0.112 +26.77 4.22 0 1 36.73/ 36.73
2 2 0.512 0.614 0.980 +25.57 4.02 8 1 35.75/ 35.75
3 6 0.485 0.215 0.231 +24.89 3.76 5 2 34.49/ 34.50
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.767997 1
2 25.565093 1
3 24.889709 2
$$
SET #1 of 32 TRIAL #28 of 153
-----------------------------
Search Euler = 81.7 77.8 320.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6052
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1801 (4.57)
Highest Score (Z-score): 37.8321 (4.74)
Lowest Score (Z-score): -3.03647 (-4.21)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.464 0.141 0.312 37.9787 4.77
2 0.194 0.564 0.569 35.7025 4.28
3 0.193 0.563 0.570 35.6883 4.27
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.978716
2 35.702525
3 35.688274
4 34.673399
5 34.247113
6 33.943062
7 33.879450
8 33.735937
9 33.705771
10 33.478204
11 33.131626
12 33.110750
13 33.038463
14 33.031742
15 32.649889
16 32.638066
17 32.330752
18 32.295236
19 32.262562
20 31.826020
21 31.692772
22 31.637452
23 31.605409
24 31.564367
25 31.528586
26 31.510311
27 31.481411
28 31.360706
29 31.349743
30 31.235182
31 31.220617
32 31.198191
33 31.164540
34 31.154211
35 31.130793
36 31.098717
37 31.000919
38 30.999822
39 30.984912
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #28 of 153
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #28 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.464 0.141 0.312 +29.97 4.77 0 1 37.98/ 37.98
2 4 0.919 0.990 0.978 +27.64 4.05 12 1 34.67/ 34.67
3 2 0.194 0.564 0.569 +26.90 4.28 13 2 35.70/ 35.70
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.966036 1
2 27.635407 1
3 26.901513 2
$$
SET #1 of 32 TRIAL #29 of 153
-----------------------------
Search Euler = 92.3 75.4 316.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4496
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.013 (4.62)
Highest Score (Z-score): 40.7415 (5.36)
Lowest Score (Z-score): -1.86002 (-3.87)
Finding symmetry equivalents...
Done
1114 unique interpolated peaks in FTF
Storing points...
Done
1114 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 11 sites over 67.5% of top
11 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.452 0.135 0.309 40.8197 5.37
2 0.170 0.553 0.574 36.3578 4.41
3 0.655 0.996 0.016 35.4829 4.22
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.819693
2 36.357812
3 35.482873
4 35.461367
5 34.994501
6 34.969332
7 34.961236
8 34.854101
9 34.589221
10 34.471531
11 33.583896
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #29 of 153
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #29 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.452 0.135 0.309 +32.50 5.37 0 1 40.82/ 40.82
2 5 0.566 0.810 0.410 +26.55 4.11 9 2 34.99/ 34.99
3 2 0.170 0.553 0.574 +26.50 4.41 13 1 36.36/ 36.36
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.496714 1
2 26.547905 2
3 26.499949 1
$$
SET #1 of 32 TRIAL #30 of 153
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9245
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0448 (4.78)
Highest Score (Z-score): 38.0154 (4.59)
Lowest Score (Z-score): -2.86915 (-3.95)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.371 0.902 0.965 38.0780 4.61
2 0.372 0.903 0.965 38.0262 4.59
3 0.254 0.965 0.432 37.7998 4.55
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.077960
2 38.026170
3 37.799796
4 37.765778
5 37.186097
6 35.252069
7 35.078745
8 35.064727
9 34.830726
10 34.162670
11 34.080211
12 33.202892
13 32.983988
14 32.979814
15 32.963162
16 32.926060
17 32.925882
18 32.901872
19 32.745023
20 32.685017
21 32.635421
22 32.595737
23 32.287930
24 31.942753
25 31.907560
26 31.759446
27 31.752119
28 31.719947
29 31.695306
30 31.675463
31 31.612921
32 31.551630
33 31.442907
34 31.430576
35 31.296644
36 31.284473
37 31.258807
38 31.241350
39 31.220477
40 31.158824
41 31.032601
42 31.007721
43 30.921574
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #30 of 153
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #30 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.254 0.965 0.432 +27.17 4.55 0 3 37.80/ 37.80
2 1 0.371 0.902 0.965 +27.11 4.61 13 2 38.08/ 38.08
3 7 0.959 0.638 0.109 +26.09 3.98 9 2 35.08/ 35.08
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.174065 3
2 27.113645 2
3 26.093239 2
$$
SET #1 of 32 TRIAL #31 of 153
-----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2776
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4371 (4.83)
Highest Score (Z-score): 38.3272 (4.74)
Lowest Score (Z-score): -4.20137 (-4.07)
Finding symmetry equivalents...
Done
980 unique interpolated peaks in FTF
Storing points...
Done
980 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.091 0.111 0.329 38.5507 4.79
2 0.093 0.113 0.329 38.5371 4.78
3 0.561 0.985 0.052 37.8974 4.65
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.550735
2 38.537060
3 37.897402
4 37.869515
5 36.707850
6 34.745227
7 34.356159
8 34.335501
9 33.573827
10 33.498691
11 33.474068
12 33.451181
13 33.168033
14 32.968432
15 32.486031
16 32.477559
17 32.440374
18 32.387953
19 32.385869
20 32.271260
21 31.915678
22 31.840628
23 31.504819
24 31.135860
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #31 of 153
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #31 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.093 0.113 0.329 +28.91 4.78 0 2 38.54/ 38.55
2 4 0.560 0.983 0.052 +27.33 4.65 12 3 37.87/ 37.90
3 6 0.154 0.040 0.475 +25.38 4.00 5 1 34.75/ 34.75
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.913310 2
2 27.331970 3
3 25.377292 1
$$
SET #1 of 32 TRIAL #32 of 153
-----------------------------
Search Euler = 256.3 108.5 322.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7142
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1001 (4.53)
Highest Score (Z-score): 35.6296 (4.32)
Lowest Score (Z-score): -0.814289 (-3.74)
Finding symmetry equivalents...
Done
924 unique interpolated peaks in FTF
Storing points...
Done
924 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.069 0.019 0.580 35.7909 4.35
2 0.123 0.728 0.051 34.7344 4.12
3 0.123 0.727 0.050 34.6994 4.11
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.790914
2 34.734369
3 34.699450
4 34.189096
5 34.152170
6 34.129276
7 33.705578
8 32.806428
9 32.692595
10 32.498729
11 32.462522
12 32.365229
13 32.360103
14 32.279131
15 32.277553
16 32.174584
17 32.026026
18 31.871563
19 31.797872
20 31.762396
21 31.691879
22 31.663103
23 31.445689
24 31.387708
25 31.384077
26 31.120940
27 31.107064
28 31.023570
29 30.922320
30 30.916823
31 30.905526
32 30.893566
33 30.887811
34 30.663651
35 30.654324
36 30.618403
37 30.614705
38 30.607177
39 30.589163
40 30.562819
41 30.534126
42 30.509009
43 30.480353
44 30.478993
45 30.455323
46 30.307446
47 30.233062
48 30.155194
49 30.139658
50 30.084141
51 30.057817
52 30.044686
53 29.957189
54 29.795317
55 29.780246
56 29.744404
57 29.728444
58 29.580923
59 29.558643
60 29.555364
61 29.550665
62 29.468086
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #32 of 153
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #32 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.123 0.728 0.051 +26.60 4.12 0 2 34.73/ 34.73
2 1 0.069 0.019 0.580 +26.25 4.35 15 1 35.79/ 35.79
3 6 0.625 0.858 0.950 +26.13 3.98 10 3 34.13/ 34.15
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.601800 2
2 26.249982 1
3 26.126394 3
$$
SET #1 of 32 TRIAL #33 of 153
-----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 29.0439
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3166 (5.29)
Highest Score (Z-score): 37.9098 (4.46)
Lowest Score (Z-score): -7.6244 (-4.15)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.122 0.963 0.558 38.0344 4.49
2 0.123 0.964 0.559 38.0030 4.48
3 0.105 0.948 0.550 36.8186 4.26
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.034400
2 38.002967
3 36.818639
4 36.314780
5 36.292500
6 35.051479
7 34.645807
8 34.641315
9 34.545299
10 34.479946
11 34.447859
12 33.563840
13 33.531715
14 33.517403
15 33.371980
16 33.285953
17 32.961639
18 32.724086
19 32.228792
20 32.167615
21 32.144755
22 32.038056
23 31.973295
24 31.949318
25 31.939511
26 31.932889
27 31.789140
28 31.567211
29 31.559870
30 31.541804
31 31.541220
32 31.426735
33 31.239690
34 31.209336
35 31.178754
36 31.164414
37 31.151374
38 31.146781
39 31.103202
40 31.070670
41 30.971195
42 30.766475
43 30.762585
44 30.645954
45 30.640700
46 30.631819
47 30.479669
48 30.465855
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #33 of 153
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #33 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.141 0.495 0.041 +27.92 4.16 0 2 36.31/ 36.31
2 1 0.122 0.963 0.558 +25.85 4.49 15 3 38.03/ 38.03
3 8 0.856 0.973 0.577 +23.98 3.84 13 1 34.64/ 34.64
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.924757 2
2 25.853913 3
3 23.983282 1
$$
SET #1 of 32 TRIAL #34 of 153
-----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1056
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7999 (4.72)
Highest Score (Z-score): 37.4906 (4.59)
Lowest Score (Z-score): -2.60381 (-3.90)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.571 0.986 0.050 37.6238 4.62
2 0.556 0.282 0.174 35.0073 4.07
3 0.092 0.109 0.327 34.5565 3.97
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.623769
2 35.007264
3 34.556518
4 34.511330
5 34.395894
6 34.378632
7 34.122995
8 33.824867
9 33.809440
10 33.500583
11 33.494482
12 32.966007
13 32.936699
14 32.472862
15 32.421946
16 32.389047
17 32.351218
18 32.319896
19 32.165992
20 32.158424
21 32.006882
22 31.861254
23 31.803199
24 31.738951
25 31.700013
26 31.673263
27 31.669618
28 31.668819
29 31.325274
30 31.312485
31 31.309481
32 31.063887
33 31.030328
34 31.010198
35 30.994232
36 30.978949
37 30.804846
38 30.739203
39 30.731251
40 30.661783
41 30.656539
42 30.613722
43 30.555765
44 30.554667
45 30.552107
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #34 of 153
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #34 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.571 0.986 0.050 +26.90 4.62 0 1 37.62/ 37.62
2 5 0.868 0.515 0.049 +26.12 3.94 10 1 34.40/ 34.40
3 2 0.556 0.282 0.174 +25.30 4.07 7 2 35.01/ 35.01
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.895729 1
2 26.118433 1
3 25.298215 2
$$
SET #1 of 32 TRIAL #35 of 153
-----------------------------
Search Euler = 97.7 63.1 128.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1278
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.9485 (4.64)
Highest Score (Z-score): 36.4953 (4.43)
Lowest Score (Z-score): -0.764314 (-3.60)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.303 0.167 0.151 36.5930 4.45
2 0.302 0.166 0.151 36.5171 4.43
3 0.314 0.178 0.155 36.1753 4.36
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.593038
2 36.517108
3 36.175253
4 35.294722
5 35.284465
6 34.439012
7 34.391246
8 33.659942
9 33.247711
10 33.001651
11 32.785512
12 32.574607
13 32.550170
14 32.549301
15 32.549261
16 32.545451
17 32.544118
18 32.485034
19 32.328472
20 32.310248
21 32.308429
22 32.307026
23 32.295008
24 32.156136
25 32.143777
26 32.136462
27 32.115051
28 32.088143
29 31.975826
30 31.936345
31 31.851737
32 31.826570
33 31.822699
34 31.623199
35 31.620019
36 31.618318
37 31.185425
38 31.082620
39 31.077662
40 30.884917
41 30.674118
42 30.624494
43 30.528331
44 30.419937
45 30.407009
46 30.142382
47 30.084500
48 30.074547
49 30.042266
50 29.956383
51 29.953740
52 29.933358
53 29.917279
54 29.904756
55 29.891641
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #35 of 153
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #35 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.303 0.167 0.151 +28.02 4.45 0 3 36.59/ 36.59
2 5 0.829 0.723 0.058 +26.58 4.17 9 2 35.28/ 35.29
3 6 0.552 0.215 0.086 +24.81 3.99 5 2 34.44/ 34.44
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.022737 3
2 26.577476 2
3 24.812232 2
$$
SET #1 of 32 TRIAL #36 of 153
-----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.991
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.569 (4.77)
Highest Score (Z-score): 36.5127 (4.39)
Lowest Score (Z-score): -3.54019 (-4.01)
Finding symmetry equivalents...
Done
856 unique interpolated peaks in FTF
Storing points...
Done
856 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.808 0.710 0.050 36.6215 4.41
2 0.807 0.709 0.049 36.6197 4.41
3 0.325 0.160 0.018 35.7106 4.22
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.621453
2 36.619721
3 35.710585
4 35.706579
5 34.889223
6 34.864410
7 34.445247
8 34.307648
9 34.292002
10 34.282042
11 34.217956
12 34.104153
13 34.076295
14 34.068704
15 34.068422
16 33.859964
17 32.758271
18 32.690500
19 32.667582
20 31.889018
21 31.878052
22 31.633871
23 31.249792
24 31.242199
25 31.175972
26 31.099840
27 30.895979
28 30.868000
29 30.805858
30 30.786779
31 30.781180
32 30.779030
33 30.694428
34 30.670638
35 30.664126
36 30.573181
37 30.544339
38 30.437687
39 30.396667
40 30.364842
41 30.348015
42 30.066024
43 30.059796
44 30.035822
45 30.032863
46 30.031915
47 30.020967
48 30.001973
49 29.988289
50 29.916224
51 29.909405
52 29.851726
53 29.785901
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #36 of 153
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #36 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.807 0.709 0.049 +27.54 4.41 0 2 36.62/ 36.62
2 4 0.324 0.160 0.018 +27.44 4.22 11 2 35.71/ 35.71
3 14 0.554 0.789 0.034 +26.28 3.88 6 2 34.07/ 34.07
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.536093 2
2 27.437165 2
3 26.276495 2
$$
SET #1 of 32 TRIAL #37 of 153
-----------------------------
Search Euler = 157.8 2.7 77.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1703
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0252 (4.73)
Highest Score (Z-score): 34.8625 (3.98)
Lowest Score (Z-score): -4.06994 (-4.25)
Finding symmetry equivalents...
Done
1023 unique interpolated peaks in FTF
Storing points...
Done
1023 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.885 0.549 0.953 35.0283 4.02
2 0.324 0.058 0.179 34.6033 3.93
3 0.329 0.025 0.027 33.9856 3.80
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.028280
2 34.603344
3 33.985593
4 33.915452
5 33.885122
6 33.637995
7 33.523772
8 33.452996
9 33.298581
10 33.269332
11 32.800090
12 32.794372
13 32.762912
14 32.470842
15 32.356088
16 32.354648
17 32.341991
18 32.245738
19 32.196333
20 31.844213
21 31.823005
22 31.793461
23 31.398940
24 31.353965
25 31.342478
26 31.330284
27 31.321997
28 31.308884
29 31.203427
30 30.980559
31 30.969181
32 30.928187
33 30.913560
34 30.871363
35 30.578825
36 30.578567
37 30.536478
38 30.529795
39 30.489777
40 30.467722
41 30.465606
42 30.443096
43 30.437474
44 30.400654
45 30.307479
46 30.217044
47 30.154982
48 30.055419
49 30.017772
50 30.004885
51 30.001812
52 30.001391
53 29.987128
54 29.959377
55 29.955348
56 29.928351
57 29.917511
58 29.883066
59 29.752600
60 29.717639
61 29.644402
62 29.643852
63 29.625649
64 29.581555
65 29.578503
66 29.517435
67 29.344271
68 29.324677
69 29.305235
70 29.300871
71 29.299126
72 29.293250
73 29.291400
74 29.252200
75 29.245959
76 29.239616
77 29.236582
78 29.212039
79 29.141083
80 29.108497
81 29.073109
82 29.027875
83 29.005756
84 28.901147
85 28.879305
86 28.866798
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #37 of 153
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #37 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.324 0.058 0.179 +25.83 3.93 0 1 34.60/ 34.60
2 1 0.885 0.549 0.953 +25.28 4.02 10 1 35.03/ 35.03
3 3 0.329 0.025 0.027 +24.92 3.80 4 3 33.99/ 33.99
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.829330 1
2 25.279965 1
3 24.921019 3
$$
SET #1 of 32 TRIAL #38 of 153
-----------------------------
Search Euler = 78.6 78.4 329.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7433
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3221 (4.73)
Highest Score (Z-score): 37.4788 (4.69)
Lowest Score (Z-score): -3.01406 (-3.88)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.628 0.919 0.990 37.4971 4.69
2 0.734 0.529 0.023 33.1183 3.76
3 0.735 0.530 0.024 33.1120 3.76
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.497082
2 33.118311
3 33.111965
4 33.055161
5 32.657639
6 32.535447
7 32.339412
8 32.334880
9 32.301247
10 32.248820
11 32.160302
12 32.086478
13 32.064168
14 32.027567
15 31.978609
16 31.843304
17 31.818591
18 31.788418
19 31.743818
20 31.732237
21 31.568716
22 31.568126
23 31.330225
24 31.045007
25 31.015728
26 30.914015
27 30.880210
28 30.878838
29 30.743144
30 30.493672
31 30.481071
32 30.450814
33 30.427788
34 30.314021
35 30.293260
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #38 of 153
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #38 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.628 0.919 0.990 +28.46 4.69 0 1 37.50/ 37.50
2 2 0.734 0.529 0.023 +23.77 3.76 10 2 33.12/ 33.12
3 8 0.300 0.240 0.811 +23.60 3.60 12 2 32.33/ 32.34
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.457100 1
2 23.767340 2
3 23.597004 2
$$
SET #1 of 32 TRIAL #39 of 153
-----------------------------
Search Euler = 255.4 111.4 326.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3579
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8318 (4.52)
Highest Score (Z-score): 35.6502 (4.38)
Lowest Score (Z-score): -2.25831 (-4.00)
Finding symmetry equivalents...
Done
917 unique interpolated peaks in FTF
Storing points...
Done
917 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.065 0.019 0.576 35.6704 4.38
2 0.624 0.858 0.950 34.8773 4.21
3 0.622 0.856 0.950 34.8710 4.21
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.670398
2 34.877287
3 34.870993
4 34.127938
5 33.639809
6 33.628864
7 32.353330
8 32.342754
9 31.976140
10 31.883276
11 31.820414
12 31.790405
13 31.702598
14 31.636131
15 31.623818
16 31.592342
17 31.540019
18 31.491559
19 31.383873
20 31.379430
21 31.356517
22 31.343348
23 31.340653
24 31.325923
25 31.248351
26 31.229425
27 31.192722
28 31.187777
29 31.112580
30 30.962659
31 30.909740
32 30.750740
33 30.744396
34 30.742981
35 30.695858
36 30.295552
37 30.235940
38 30.226091
39 30.037846
40 29.995788
41 29.988802
42 29.987153
43 29.971454
44 29.969355
45 29.818508
46 29.816237
47 29.797518
48 29.784878
49 29.733479
50 29.733070
51 29.725114
52 29.722625
53 29.660530
54 29.653184
55 29.646238
56 29.645662
57 29.637051
58 29.634239
59 29.630448
60 29.562021
61 29.542813
62 29.523352
63 29.510171
64 29.496691
65 29.459525
66 29.283405
67 29.227226
68 29.224643
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #39 of 153
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #39 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.622 0.856 0.950 +26.69 4.21 0 3 34.87/ 34.88
2 1 0.065 0.019 0.576 +26.27 4.38 14 1 35.67/ 35.67
3 6 0.110 0.713 0.032 +25.02 3.93 10 2 33.63/ 33.64
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.691849 3
2 26.268305 1
3 25.018769 2
$$
SET #1 of 32 TRIAL #40 of 153
-----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2605
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1756 (4.79)
Highest Score (Z-score): 40.3398 (5.25)
Lowest Score (Z-score): -2.80701 (-3.75)
Finding symmetry equivalents...
Done
902 unique interpolated peaks in FTF
Storing points...
Done
902 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.563 0.986 0.039 40.4805 5.28
2 0.562 0.984 0.040 40.4635 5.27
3 0.096 0.122 0.335 34.3660 4.00
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.480515
2 40.463543
3 34.366045
4 34.362122
5 34.003545
6 33.997137
7 33.722073
8 33.381403
9 33.365034
10 33.344470
11 32.941544
12 32.915047
13 32.781761
14 32.743689
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #40 of 153
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #40 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.562 0.984 0.040 +29.37 5.27 0 2 40.46/ 40.48
2 4 0.096 0.123 0.335 +24.77 4.00 12 2 34.36/ 34.37
3 7 0.152 0.044 0.478 +24.68 3.87 15 1 33.72/ 33.72
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.374329 2
2 24.768036 2
3 24.678359 1
$$
SET #1 of 32 TRIAL #41 of 153
-----------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.7359
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8122 (5.30)
Highest Score (Z-score): 34.553 (3.91)
Lowest Score (Z-score): -7.27542 (-3.98)
Finding symmetry equivalents...
Done
828 unique interpolated peaks in FTF
Storing points...
Done
828 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 113 sites over 67.5% of top
113 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.830 0.477 0.567 34.5869 3.92
2 0.430 0.959 0.038 34.5854 3.92
3 0.431 0.960 0.037 34.5781 3.92
#SITES = 113: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.586931
2 34.585396
3 34.578076
4 34.503854
5 34.473341
6 34.426710
7 34.418262
8 34.415693
9 34.385976
10 34.280578
11 34.239702
12 34.141897
13 34.085602
14 33.557325
15 32.487164
16 32.465149
17 32.361789
18 32.317322
19 32.294258
20 32.221068
21 31.979419
22 31.944235
23 31.943162
24 31.840370
25 31.671298
26 31.657813
27 31.571995
28 31.371589
29 31.357362
30 31.334984
31 31.306928
32 31.299182
33 31.281491
34 31.232300
35 31.064977
36 30.858374
37 30.740192
38 30.425912
39 30.416120
40 30.130395
41 30.111705
42 30.068235
43 29.890428
44 29.856301
45 29.810454
46 29.803040
47 29.683486
48 29.617500
49 29.593020
50 29.565369
51 29.539057
52 29.517993
53 29.513414
54 29.484794
55 29.391272
56 29.322369
57 29.278765
58 29.204269
59 29.201072
60 29.196868
61 29.194343
62 29.186173
63 29.148098
64 29.126668
65 29.113171
66 29.088057
67 29.008852
68 29.003981
69 28.984839
70 28.927129
71 28.898927
72 28.818651
73 28.805168
74 28.787785
75 28.751230
76 28.749262
77 28.740343
78 28.646814
79 28.630385
80 28.589386
81 28.588653
82 28.486745
83 28.393683
84 28.335018
85 28.320541
86 28.315628
87 28.295571
88 28.269872
89 28.257636
90 28.251603
91 28.244587
92 28.218398
93 28.211828
94 28.192021
95 28.187969
96 28.119290
97 28.094692
98 28.083594
99 28.081899
100 28.074759
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #41 of 153
0% 100%
|==| DONE
Top 113 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #41 of 153
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 12 0.141 0.490 0.037 +25.74 3.84 0 1 34.14/ 34.14
2 1 0.830 0.477 0.567 +23.96 3.92 14 1 34.59/ 34.59
3 10 0.858 0.976 0.576 +23.43 3.86 13 1 34.28/ 34.28
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.739888 1
2 23.963179 1
3 23.434579 1
$$
SET #1 of 32 TRIAL #42 of 153
-----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.7401
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1755 (5.20)
Highest Score (Z-score): 36.5883 (4.31)
Lowest Score (Z-score): -7.28002 (-4.13)
Finding symmetry equivalents...
Done
976 unique interpolated peaks in FTF
Storing points...
Done
976 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.413 0.966 0.065 36.7167 4.34
2 0.412 0.966 0.064 36.7060 4.34
3 0.123 0.964 0.556 36.3775 4.27
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.716732
2 36.706020
3 36.377476
4 36.342310
5 36.073204
6 35.368114
7 35.354784
8 35.344659
9 34.773296
10 34.693951
11 34.690451
12 34.582685
13 34.581327
14 34.557917
15 34.541974
16 34.444292
17 34.365772
18 33.960116
19 33.101238
20 32.732397
21 32.654695
22 32.517479
23 32.169502
24 32.121822
25 31.964628
26 31.908349
27 31.866438
28 31.777954
29 31.776578
30 31.754820
31 31.554318
32 31.537967
33 31.386857
34 31.347236
35 31.181444
36 31.116142
37 31.059878
38 30.996929
39 30.959700
40 30.911814
41 30.867043
42 30.865286
43 30.794542
44 30.771328
45 30.421052
46 30.353814
47 30.326690
48 30.281695
49 30.227389
50 30.191577
51 30.171456
52 30.168111
53 30.070825
54 30.015005
55 29.992388
56 29.929193
57 29.559318
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #42 of 153
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #42 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.146 0.496 0.038 +26.88 4.08 0 2 35.37/ 35.37
2 3 0.123 0.964 0.556 +24.96 4.27 15 2 36.38/ 36.38
3 7 0.461 0.118 0.155 +24.88 4.08 11 2 35.35/ 35.35
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.881064 2
2 24.959121 2
3 24.878632 2
$$
SET #1 of 32 TRIAL #43 of 153
-----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1206
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5459 (4.76)
Highest Score (Z-score): 35.0076 (4.09)
Lowest Score (Z-score): -6.34854 (-4.60)
Finding symmetry equivalents...
Done
1062 unique interpolated peaks in FTF
Storing points...
Done
1062 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.362 0.492 0.947 35.0177 4.09
2 0.626 0.161 0.074 34.5280 3.99
3 0.626 0.161 0.075 34.5138 3.98
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.017723
2 34.527996
3 34.513768
4 33.702275
5 32.747352
6 32.742407
7 32.642045
8 32.324742
9 32.076536
10 31.954393
11 31.908926
12 31.877832
13 31.729666
14 31.635309
15 31.619798
16 31.589700
17 31.431755
18 31.419813
19 31.217663
20 30.863465
21 30.857916
22 30.824819
23 30.730987
24 30.653755
25 30.523061
26 30.452989
27 30.425496
28 30.402682
29 30.387519
30 30.364317
31 30.340571
32 30.321706
33 30.314837
34 30.310223
35 30.158972
36 30.120133
37 30.113646
38 30.100985
39 30.022863
40 29.943270
41 29.907262
42 29.865406
43 29.719529
44 29.652010
45 29.553925
46 29.468136
47 29.427405
48 29.397889
49 29.390472
50 29.345173
51 29.232584
52 29.228160
53 29.225318
54 29.187405
55 29.170054
56 29.136784
57 29.095489
58 29.091868
59 29.079441
60 29.079144
61 29.044561
62 29.041832
63 29.039673
64 29.038144
65 29.009245
66 28.968524
67 28.952005
68 28.841005
69 28.832147
70 28.806917
71 28.803385
72 28.789552
73 28.781448
74 28.773690
75 28.752752
76 28.748915
77 28.739599
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #43 of 153
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #43 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.564 0.656 0.005 +26.02 3.81 0 1 33.70/ 33.70
2 3 0.626 0.161 0.075 +25.13 3.98 10 2 34.51/ 34.53
3 1 0.362 0.492 0.947 +24.84 4.09 4 1 35.02/ 35.02
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.021003 1
2 25.130803 2
3 24.841727 1
$$
SET #1 of 32 TRIAL #44 of 153
-----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8126
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.909 (5.08)
Highest Score (Z-score): 39.6592 (4.87)
Lowest Score (Z-score): -5.91778 (-4.10)
Finding symmetry equivalents...
Done
900 unique interpolated peaks in FTF
Storing points...
Done
900 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.673 0.821 0.425 39.7656 4.89
2 0.416 0.960 0.064 37.3070 4.41
3 0.463 0.462 0.049 37.3006 4.41
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.765624
2 37.307032
3 37.300576
4 35.605869
5 35.433065
6 35.199582
7 34.082328
8 33.988690
9 33.978340
10 33.847299
11 33.839316
12 33.774615
13 33.379445
14 33.309658
15 33.226472
16 32.674023
17 32.651153
18 32.644827
19 32.643007
20 32.626060
21 32.524421
22 32.320738
23 32.176185
24 32.072042
25 32.013616
26 31.915175
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #44 of 153
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #44 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.673 0.821 0.425 +29.40 4.89 0 1 39.77/ 39.77
2 3 0.463 0.462 0.049 +25.71 4.41 10 1 37.30/ 37.30
3 4 0.703 0.330 0.278 +25.29 4.07 11 1 35.61/ 35.61
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.400815 1
2 25.714566 1
3 25.289545 1
$$
SET #1 of 32 TRIAL #45 of 153
-----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9791
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1205 (4.80)
Highest Score (Z-score): 39.4867 (5.08)
Lowest Score (Z-score): -7.53262 (-4.72)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.747 0.239 0.196 39.5268 5.09
2 0.748 0.239 0.197 39.4926 5.08
3 0.737 0.237 0.187 38.8789 4.95
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.526762
2 39.492595
3 38.878858
4 35.426901
5 35.421758
6 34.476338
7 34.400574
8 33.928118
9 33.912579
10 33.410375
11 33.400053
12 33.045667
13 33.001334
14 32.924578
15 32.789506
16 32.758732
17 32.715280
18 32.601654
19 32.318995
20 32.180009
21 32.178878
22 32.102585
23 32.058250
24 32.023441
25 31.774352
26 31.768052
27 31.748491
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #45 of 153
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #45 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.748 0.239 0.197 +29.05 5.08 0 3 39.49/ 39.53
2 5 0.054 0.110 0.335 +26.74 4.23 9 2 35.42/ 35.43
3 6 0.973 0.934 0.900 +25.48 4.04 12 2 34.48/ 34.48
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.051476 3
2 26.738156 2
3 25.482137 2
$$
SET #1 of 32 TRIAL #46 of 153
-----------------------------
Search Euler = 131.1 23.1 117.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7834
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5802 (4.81)
Highest Score (Z-score): 37.2145 (4.70)
Lowest Score (Z-score): -9.39916 (-4.98)
Finding symmetry equivalents...
Done
936 unique interpolated peaks in FTF
Storing points...
Done
936 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.306 0.462 0.914 37.4446 4.75
2 0.306 0.462 0.914 37.4179 4.74
3 0.611 0.253 0.971 32.6341 3.75
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.444593
2 37.417884
3 32.634119
4 32.613521
5 32.238824
6 32.205227
7 32.140362
8 32.083146
9 31.244063
10 31.236399
11 31.036723
12 31.022649
13 31.014464
14 31.010842
15 30.997456
16 30.932174
17 30.385110
18 30.375131
19 30.283852
20 30.270956
21 30.254328
22 30.168893
23 30.156862
24 30.113657
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #46 of 153
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #46 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.306 0.462 0.914 +28.58 4.74 0 2 37.42/ 37.44
2 4 0.610 0.252 0.971 +23.87 3.75 10 2 32.61/ 32.63
3 8 0.279 0.664 0.008 +23.86 3.64 5 1 32.08/ 32.08
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.578176 2
2 23.865871 2
3 23.858905 1
$$
SET #1 of 32 TRIAL #47 of 153
-----------------------------
Search Euler = 95.7 38.4 134.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8146
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0809 (4.74)
Highest Score (Z-score): 36.5868 (4.53)
Lowest Score (Z-score): -3.4402 (-3.91)
Finding symmetry equivalents...
Done
1030 unique interpolated peaks in FTF
Storing points...
Done
1030 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.582 0.989 0.064 36.6354 4.54
2 0.583 0.990 0.064 36.5618 4.53
3 0.078 0.093 0.318 34.3171 4.06
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.635365
2 36.561797
3 34.317127
4 34.316493
5 34.306264
6 34.302331
7 33.717498
8 33.304056
9 33.267165
10 32.465236
11 32.448452
12 32.198384
13 32.187470
14 32.014867
15 32.002308
16 31.904032
17 31.831664
18 31.795811
19 31.729594
20 31.699722
21 31.690605
22 31.509671
23 31.504660
24 31.499408
25 31.472956
26 31.461268
27 31.455927
28 31.431616
29 31.395161
30 31.064899
31 31.058399
32 30.707954
33 30.631367
34 30.618509
35 30.606496
36 30.554590
37 30.290319
38 30.263345
39 30.204694
40 30.050674
41 30.037128
42 29.950678
43 29.890245
44 29.871909
45 29.817363
46 29.814219
47 29.653096
48 29.644617
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #47 of 153
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #47 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.582 0.989 0.064 +26.83 4.54 0 2 36.64/ 36.64
2 5 0.074 0.090 0.316 +24.96 4.05 11 2 34.31/ 34.32
3 6 0.566 0.230 0.085 +24.78 4.05 5 2 34.30/ 34.32
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.826275 2
2 24.959697 2
3 24.777147 2
$$
SET #1 of 32 TRIAL #48 of 153
-----------------------------
Search Euler = 97.7 58.4 143.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3266
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8622 (4.74)
Highest Score (Z-score): 36.0812 (4.48)
Lowest Score (Z-score): -3.43761 (-3.86)
Finding symmetry equivalents...
Done
931 unique interpolated peaks in FTF
Storing points...
Done
931 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.545 0.213 0.073 36.2049 4.51
2 0.546 0.214 0.073 36.1838 4.50
3 0.288 0.715 0.066 34.9512 4.24
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.204869
2 36.183801
3 34.951206
4 34.593856
5 34.128958
6 34.110868
7 34.077377
8 33.972491
9 33.954392
10 33.789841
11 32.638644
12 32.618457
13 31.910302
14 31.880946
15 31.875634
16 31.862381
17 31.662746
18 31.372072
19 31.033257
20 30.672945
21 30.627892
22 30.626051
23 30.491559
24 30.471199
25 30.461681
26 30.440365
27 30.430449
28 30.416349
29 30.215104
30 30.205367
31 30.202987
32 30.173420
33 30.135531
34 30.100708
35 30.054669
36 30.004424
37 29.978692
38 29.913024
39 29.896169
40 29.756857
41 29.734851
42 29.581934
43 29.507859
44 29.472554
45 29.393641
46 29.381385
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #48 of 153
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #48 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.545 0.213 0.073 +26.18 4.51 0 2 36.20/ 36.20
2 3 0.288 0.715 0.066 +25.72 4.24 9 3 34.95/ 34.95
3 5 0.267 0.948 0.023 +25.40 4.07 5 1 34.13/ 34.13
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.179130 2
2 25.719872 3
3 25.403066 1
$$
SET #1 of 32 TRIAL #49 of 153
-----------------------------
Search Euler = 139.1 19.1 105.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7572
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5145 (4.80)
Highest Score (Z-score): 34.8983 (4.24)
Lowest Score (Z-score): -9.99184 (-5.10)
Finding symmetry equivalents...
Done
1041 unique interpolated peaks in FTF
Storing points...
Done
1041 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.329 0.476 0.923 35.0183 4.27
2 0.337 0.482 0.928 34.7319 4.21
3 0.532 0.910 0.034 31.6611 3.57
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.018328
2 34.731911
3 31.661137
4 31.660158
5 31.501394
6 31.325408
7 31.320213
8 31.241577
9 31.106735
10 30.711092
11 30.613733
12 30.461171
13 30.450428
14 30.406263
15 30.236411
16 30.147382
17 30.060289
18 29.856608
19 29.811245
20 29.771116
21 29.749448
22 29.748273
23 29.646151
24 29.623117
25 29.619149
26 29.616082
27 29.483051
28 29.363814
29 29.346780
30 29.294302
31 29.267958
32 29.266093
33 29.246866
34 29.238064
35 29.173568
36 29.116849
37 29.104572
38 29.098042
39 29.066904
40 29.053403
41 29.041685
42 28.994543
43 28.972908
44 28.906604
45 28.867522
46 28.764471
47 28.737410
48 28.664478
49 28.627895
50 28.619953
51 28.522785
52 28.478981
53 28.404418
54 28.389090
55 28.361658
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #49 of 153
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #49 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.329 0.476 0.923 +26.09 4.27 0 2 35.02/ 35.02
2 8 0.289 0.670 0.009 +23.25 3.48 5 1 31.24/ 31.24
3 4 0.923 0.365 0.036 +22.90 3.57 9 1 31.66/ 31.66
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.089322 2
2 23.254796 1
3 22.898996 1
$$
SET #1 of 32 TRIAL #50 of 153
-----------------------------
Search Euler = 125.9 5.9 112.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3853
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1848 (4.80)
Highest Score (Z-score): 34.1667 (3.95)
Lowest Score (Z-score): -6.05176 (-4.42)
Finding symmetry equivalents...
Done
952 unique interpolated peaks in FTF
Storing points...
Done
952 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 93 sites over 67.5% of top
93 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.364 0.495 0.941 34.3093 3.98
2 0.869 0.525 0.955 33.8721 3.89
3 0.869 0.524 0.955 33.8573 3.89
#SITES = 93: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.309342
2 33.872080
3 33.857315
4 33.785159
5 33.296140
6 33.295101
7 32.882493
8 32.620971
9 32.579048
10 32.564920
11 32.543631
12 32.504083
13 32.487296
14 31.878816
15 31.872465
16 31.871175
17 31.853536
18 31.740064
19 31.061518
20 30.914205
21 30.832563
22 30.805672
23 30.761797
24 30.696106
25 30.657861
26 30.496448
27 30.372799
28 30.244921
29 30.213386
30 30.174903
31 30.145336
32 30.141761
33 30.037431
34 30.027698
35 29.906162
36 29.904151
37 29.880640
38 29.865013
39 29.860220
40 29.835033
41 29.760062
42 29.565718
43 29.467211
44 29.426835
45 29.363237
46 29.280578
47 29.260303
48 29.239392
49 29.051574
50 29.038668
51 29.031748
52 28.954235
53 28.894689
54 28.892360
55 28.875626
56 28.862284
57 28.834969
58 28.805077
59 28.789657
60 28.783889
61 28.756281
62 28.734047
63 28.729579
64 28.701651
65 28.687935
66 28.656449
67 28.641488
68 28.640182
69 28.637049
70 28.595457
71 28.589662
72 28.563310
73 28.558032
74 28.502372
75 28.389545
76 28.324182
77 28.322726
78 28.316643
79 28.287715
80 28.279670
81 28.273579
82 28.261798
83 28.252334
84 28.247785
85 28.247145
86 28.240495
87 28.238561
88 28.235362
89 28.235150
90 28.230422
91 28.193377
92 28.185937
93 28.145716
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #50 of 153
0% 100%
|==| DONE
Top 93 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #50 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.323 0.049 0.180 +24.42 3.77 0 1 33.30/ 33.30
2 1 0.364 0.495 0.941 +23.75 3.98 12 2 34.31/ 34.31
3 2 0.869 0.525 0.955 +23.43 3.89 10 3 33.87/ 33.87
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.417386 1
2 23.750301 2
3 23.433127 3
$$
SET #1 of 32 TRIAL #51 of 153
-----------------------------
Search Euler = 243.2 4.9 352.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.61
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.55 (4.64)
Highest Score (Z-score): 34.8602 (4.16)
Lowest Score (Z-score): -3.67169 (-4.14)
Finding symmetry equivalents...
Done
1021 unique interpolated peaks in FTF
Storing points...
Done
1021 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.630 0.164 0.076 34.9241 4.18
2 0.561 0.933 0.019 33.5454 3.88
3 0.881 0.550 0.954 33.3294 3.83
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.924067
2 33.545424
3 33.329401
4 33.323073
5 32.940153
6 32.842468
7 32.553881
8 32.393394
9 32.355235
10 32.243805
11 32.116832
12 32.078709
13 32.061726
14 31.946694
15 31.583997
16 31.581950
17 31.479109
18 31.208459
19 31.092414
20 31.076587
21 31.019694
22 30.983780
23 30.914857
24 30.911716
25 30.870220
26 30.769081
27 30.712053
28 30.540773
29 30.525170
30 30.421284
31 30.315193
32 30.252272
33 30.233912
34 30.029286
35 29.885334
36 29.868212
37 29.861216
38 29.830141
39 29.770177
40 29.750889
41 29.600722
42 29.493323
43 29.479077
44 29.444649
45 29.443877
46 29.425726
47 29.421053
48 29.414652
49 29.195778
50 29.080780
51 29.072795
52 29.071960
53 29.062954
54 29.046296
55 29.043931
56 28.995049
57 28.975689
58 28.947732
59 28.925610
60 28.906248
61 28.890529
62 28.846100
63 28.845405
64 28.792100
65 28.763834
66 28.673073
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #51 of 153
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #51 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.630 0.164 0.076 +25.88 4.18 0 1 34.92/ 34.92
2 5 0.316 0.052 0.172 +24.19 3.75 7 1 32.94/ 32.94
3 2 0.561 0.933 0.019 +24.13 3.88 4 1 33.55/ 33.55
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.880965 1
2 24.185435 1
3 24.132263 1
$$
SET #1 of 32 TRIAL #52 of 153
-----------------------------
Search Euler = 95.9 65.1 142.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2015
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8789 (4.68)
Highest Score (Z-score): 37.2802 (4.79)
Lowest Score (Z-score): -3.63954 (-3.96)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.294 0.705 0.059 37.3259 4.80
2 0.543 0.210 0.074 36.5819 4.64
3 0.285 0.158 0.154 35.7675 4.46
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.325901
2 36.581897
3 35.767455
4 35.749253
5 35.742047
6 35.738283
7 34.779891
8 31.785809
9 31.509438
10 31.509316
11 31.393692
12 31.375867
13 31.081956
14 31.080981
15 30.953891
16 30.859277
17 30.851032
18 30.828948
19 30.647492
20 30.568013
21 30.556515
22 30.548728
23 30.540224
24 30.483009
25 30.423249
26 30.378000
27 30.365696
28 30.337515
29 30.334533
30 30.084241
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #52 of 153
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #52 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.294 0.705 0.059 +28.11 4.80 0 1 37.33/ 37.33
2 3 0.285 0.158 0.154 +27.43 4.46 9 2 35.77/ 35.77
3 2 0.543 0.210 0.074 +27.16 4.64 9 1 36.58/ 36.58
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.112859 1
2 27.433413 2
3 27.164980 1
$$
SET #1 of 32 TRIAL #53 of 153
-----------------------------
Search Euler = 99.4 71.7 125.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4259
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1387 (4.63)
Highest Score (Z-score): 36.5125 (4.61)
Lowest Score (Z-score): -2.62278 (-3.83)
Finding symmetry equivalents...
Done
872 unique interpolated peaks in FTF
Storing points...
Done
872 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.544 0.072 0.045 36.5997 4.63
2 0.544 0.073 0.045 36.5971 4.63
3 0.826 0.716 0.062 33.5359 3.97
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.599650
2 36.597055
3 33.535890
4 33.370899
5 33.336080
6 32.343169
7 32.267064
8 32.087016
9 31.957721
10 31.934516
11 31.716439
12 31.695376
13 31.524005
14 31.517683
15 31.029467
16 31.005887
17 30.517515
18 30.500176
19 30.457931
20 30.455583
21 30.363937
22 30.349573
23 30.294351
24 30.189365
25 30.178551
26 30.137859
27 30.137057
28 29.979321
29 29.964082
30 29.958341
31 29.949014
32 29.869906
33 29.843982
34 29.757617
35 29.701569
36 29.676598
37 29.624851
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #53 of 153
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #53 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.544 0.072 0.045 +27.79 4.63 0 2 36.60/ 36.60
2 5 0.554 0.792 0.042 +25.29 3.93 6 2 33.34/ 33.37
3 3 0.826 0.716 0.062 +25.18 3.97 12 1 33.54/ 33.54
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.789674 2
2 25.287652 2
3 25.177068 1
$$
SET #1 of 32 TRIAL #54 of 153
-----------------------------
Search Euler = 146.0 10.8 93.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3401
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7766 (4.83)
Highest Score (Z-score): 35.0424 (4.20)
Lowest Score (Z-score): -8.22593 (-4.77)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.365 0.494 0.938 35.2821 4.25
2 0.540 0.918 0.031 32.9616 3.77
3 0.311 0.677 0.015 32.1561 3.60
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.282093
2 32.961578
3 32.156114
4 31.862947
5 31.779131
6 31.624456
7 31.601334
8 31.520763
9 31.085583
10 31.060425
11 31.039929
12 30.901504
13 30.899074
14 30.855254
15 30.829808
16 30.827147
17 30.817575
18 30.551280
19 30.543805
20 30.412053
21 30.324601
22 30.321163
23 30.208017
24 30.076282
25 30.033971
26 30.004759
27 29.942466
28 29.907822
29 29.905341
30 29.870451
31 29.847410
32 29.782221
33 29.647537
34 29.635185
35 29.629809
36 29.592924
37 29.544868
38 29.532122
39 29.491405
40 29.479697
41 29.473623
42 29.467008
43 29.296348
44 29.260467
45 29.177892
46 29.168965
47 29.159364
48 29.147421
49 29.108963
50 29.094785
51 29.090918
52 29.080781
53 29.065770
54 29.017084
55 28.908403
56 28.906551
57 28.894511
58 28.841364
59 28.803644
60 28.768999
61 28.762061
62 28.753319
63 28.711978
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #54 of 153
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #54 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.365 0.494 0.938 +25.05 4.25 0 1 35.28/ 35.28
2 3 0.311 0.677 0.015 +24.22 3.60 5 1 32.16/ 32.16
3 2 0.540 0.918 0.031 +23.23 3.77 7 1 32.96/ 32.96
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.054715 1
2 24.220713 1
3 23.227951 1
$$
SET #1 of 32 TRIAL #55 of 153
-----------------------------
Search Euler = 327.3 8.7 82.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.879
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7251 (5.25)
Highest Score (Z-score): 36.998 (4.44)
Lowest Score (Z-score): -9.64824 (-4.46)
Finding symmetry equivalents...
Done
873 unique interpolated peaks in FTF
Storing points...
Done
873 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.122 0.964 0.556 37.1683 4.47
2 0.123 0.964 0.556 37.1300 4.46
3 0.810 0.483 0.567 35.2518 4.10
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.168282
2 37.129990
3 35.251790
4 34.940712
5 34.200088
6 33.793354
7 33.736408
8 33.560475
9 33.535354
10 33.102437
11 32.894410
12 32.886458
13 32.740405
14 32.679807
15 32.627863
16 32.527131
17 32.287209
18 32.130238
19 32.121433
20 31.870374
21 31.778331
22 31.631008
23 31.629433
24 31.601564
25 31.352796
26 31.306391
27 31.299166
28 31.277262
29 31.253236
30 31.239353
31 31.231340
32 31.223275
33 31.206690
34 31.195414
35 31.188779
36 31.108666
37 31.092840
38 31.067945
39 30.982660
40 30.869330
41 30.787127
42 30.687380
43 30.666174
44 30.567765
45 30.358833
46 30.197712
47 30.176707
48 30.160548
49 30.143543
50 30.116982
51 30.008971
52 29.977722
53 29.944328
54 29.927515
55 29.922920
56 29.855045
57 29.847615
58 29.846609
59 29.839417
60 29.792456
61 29.772435
62 29.630391
63 29.560798
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #55 of 153
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #55 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.137 0.495 0.041 +25.42 3.90 0 1 34.20/ 34.20
2 1 0.122 0.964 0.556 +25.41 4.47 15 2 37.17/ 37.17
3 3 0.810 0.483 0.567 +23.75 4.10 14 1 35.25/ 35.25
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.421823 1
2 25.407774 2
3 23.745323 1
$$
SET #1 of 32 TRIAL #56 of 153
-----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8038
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.2101 (4.79)
Highest Score (Z-score): 34.6239 (4.05)
Lowest Score (Z-score): -3.3372 (-3.87)
Finding symmetry equivalents...
Done
1065 unique interpolated peaks in FTF
Storing points...
Done
1065 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.510 0.615 0.980 34.7525 4.08
2 0.522 0.074 0.039 34.5665 4.04
3 0.504 0.834 0.995 33.9641 3.91
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.752509
2 34.566523
3 33.964080
4 33.950445
5 33.925436
6 33.923684
7 33.292308
8 33.119805
9 33.118888
10 33.088322
11 33.073601
12 33.056863
13 33.032330
14 32.954705
15 32.699550
16 32.604511
17 32.603407
18 32.421876
19 32.210205
20 31.905237
21 31.900830
22 31.841930
23 31.681309
24 31.245148
25 31.072050
26 30.941980
27 30.917514
28 30.732975
29 30.714760
30 30.660339
31 30.615177
32 30.548647
33 30.538296
34 30.531530
35 30.529111
36 30.504041
37 30.390963
38 30.300559
39 30.280305
40 30.236156
41 30.167827
42 30.160258
43 29.875100
44 29.867956
45 29.704763
46 29.685267
47 29.665638
48 29.661308
49 29.656616
50 29.654578
51 29.636151
52 29.615541
53 29.559019
54 29.457905
55 29.426748
56 29.270368
57 29.254444
58 29.178428
59 29.170549
60 29.143961
61 29.057498
62 28.947227
63 28.915969
64 28.850560
65 28.822484
66 28.814998
67 28.783110
68 28.742083
69 28.674043
70 28.667897
71 28.483730
72 28.455928
73 28.416258
74 28.409891
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #56 of 153
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #56 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.510 0.615 0.980 +25.04 4.08 0 1 34.75/ 34.75
2 2 0.522 0.074 0.039 +24.68 4.04 9 1 34.57/ 34.57
3 5 0.504 0.835 0.995 +24.47 3.90 5 2 33.93/ 33.96
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.044186 1
2 24.681271 1
3 24.468138 2
$$
SET #1 of 32 TRIAL #57 of 153
-----------------------------
Search Euler = 95.8 147.5 322.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.555
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5688 (4.79)
Highest Score (Z-score): 40.5743 (5.43)
Lowest Score (Z-score): -6.9979 (-4.50)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.589 0.282 0.209 40.6461 5.44
2 0.592 0.285 0.211 40.5864 5.43
3 0.574 0.269 0.200 40.3180 5.37
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.646054
2 40.586370
3 40.317954
4 35.680469
5 35.626036
6 35.486268
7 35.467624
8 34.980540
9 34.896514
10 34.487892
11 33.622762
12 33.269147
13 33.228669
14 32.874831
15 32.864722
16 32.802195
17 32.677345
18 32.676911
19 32.368689
20 32.306970
21 32.294138
22 32.250347
23 32.231433
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #57 of 153
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #57 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.592 0.285 0.211 +31.79 5.43 0 3 40.59/ 40.65
2 4 0.353 0.072 0.254 +26.25 4.41 5 4 35.68/ 35.68
3 7 0.604 0.451 0.973 +26.19 4.36 8 2 35.47/ 35.49
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.791257 3
2 26.250317 4
3 26.191776 2
$$
SET #1 of 32 TRIAL #58 of 153
-----------------------------
Search Euler = 272.3 15.5 138.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.37
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5069 (5.25)
Highest Score (Z-score): 35.8817 (4.26)
Lowest Score (Z-score): -8.51925 (-4.19)
Finding symmetry equivalents...
Done
933 unique interpolated peaks in FTF
Storing points...
Done
933 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.122 0.963 0.559 36.0099 4.29
2 0.122 0.964 0.560 35.9661 4.28
3 0.139 0.496 0.044 35.4633 4.18
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.009865
2 35.966076
3 35.463299
4 35.418669
5 33.500025
6 33.454964
7 33.062492
8 32.905528
9 32.218399
10 32.074513
11 32.029378
12 31.991674
13 31.878299
14 31.813875
15 31.787257
16 31.746807
17 31.514754
18 31.462222
19 30.973552
20 30.923671
21 30.764241
22 30.743681
23 30.742739
24 30.722520
25 30.672348
26 30.644797
27 30.544387
28 30.466974
29 30.280425
30 30.279542
31 30.260635
32 30.124206
33 29.997692
34 29.942542
35 29.941963
36 29.940130
37 29.813881
38 29.774281
39 29.766586
40 29.524092
41 29.343042
42 29.317363
43 29.245582
44 29.235432
45 29.204655
46 29.203488
47 29.165536
48 29.159498
49 29.149484
50 29.121000
51 29.071543
52 28.959551
53 28.838890
54 28.789408
55 28.744203
56 28.723609
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #58 of 153
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #58 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.139 0.496 0.044 +26.91 4.18 0 2 35.46/ 35.46
2 2 0.122 0.964 0.560 +24.07 4.28 15 2 35.97/ 36.01
3 5 0.850 0.971 0.582 +23.76 3.81 13 1 33.50/ 33.50
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.912725 2
2 24.066852 2
3 23.762830 1
$$
SET #1 of 32 TRIAL #59 of 153
-----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0889
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7917 (4.87)
Highest Score (Z-score): 37.2035 (4.60)
Lowest Score (Z-score): -5.24452 (-4.12)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.280 0.249 0.108 37.3305 4.63
2 0.281 0.249 0.109 37.3163 4.63
3 0.748 0.865 0.993 34.6010 4.07
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.330453
2 37.316348
3 34.601033
4 34.569429
5 33.249809
6 33.218232
7 32.819232
8 32.799339
9 32.777776
10 32.756485
11 32.731060
12 32.550563
13 32.378325
14 32.329687
15 32.096164
16 31.522148
17 31.386379
18 31.381275
19 31.112894
20 31.096706
21 31.089847
22 31.062964
23 30.954254
24 30.892353
25 30.876055
26 30.835100
27 30.638686
28 30.601408
29 30.447093
30 30.405823
31 30.358995
32 30.331149
33 30.330497
34 30.325201
35 30.074736
36 30.056632
37 30.043075
38 30.019621
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #59 of 153
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #59 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.280 0.249 0.108 +27.78 4.63 0 2 37.33/ 37.33
2 3 0.748 0.865 0.993 +24.73 4.07 10 2 34.60/ 34.60
3 12 0.045 0.884 0.495 +24.65 3.65 14 1 32.55/ 32.55
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.784194 2
2 24.728971 2
3 24.647035 1
$$
SET #1 of 32 TRIAL #60 of 153
-----------------------------
Search Euler = 108.4 19.2 119.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8357
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6215 (4.76)
Highest Score (Z-score): 38.6862 (5.05)
Lowest Score (Z-score): -3.95284 (-3.90)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.565 0.982 0.035 38.8552 5.09
2 0.556 0.968 0.037 38.5213 5.02
3 0.546 0.958 0.037 37.7903 4.86
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.855166
2 38.521271
3 37.790332
4 33.104573
5 33.082429
6 32.944509
7 32.939388
8 32.805812
9 32.805790
10 32.663046
11 32.654180
12 32.416227
13 32.082898
14 32.003107
15 31.975092
16 31.927910
17 31.869215
18 31.741404
19 31.711195
20 31.698918
21 31.461293
22 31.266118
23 31.259736
24 31.069921
25 31.011061
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #60 of 153
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #60 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.565 0.982 0.035 +28.02 5.09 0 3 38.86/ 38.86
2 8 0.762 0.426 0.030 +24.08 3.82 8 4 32.81/ 32.81
3 20 0.848 0.500 0.045 +23.10 3.58 9 4 31.70/ 32.08
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.015904 3
2 24.084499 4
3 23.102575 4
$$
SET #1 of 32 TRIAL #61 of 153
-----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9178
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4103 (4.89)
Highest Score (Z-score): 34.0479 (4.02)
Lowest Score (Z-score): -5.65985 (-4.11)
Finding symmetry equivalents...
Done
878 unique interpolated peaks in FTF
Storing points...
Done
878 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 110 sites over 67.5% of top
110 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.261 0.998 0.427 34.1137 4.03
2 0.261 0.999 0.427 34.0984 4.03
3 0.250 0.990 0.424 33.7118 3.95
#SITES = 110: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.113735
2 34.098430
3 33.711769
4 33.579124
5 33.131231
6 33.106772
7 32.900096
8 32.837437
9 32.649056
10 31.887815
11 31.656447
12 31.511044
13 31.390966
14 31.370317
15 31.098406
16 31.079783
17 31.073974
18 31.069535
19 31.053403
20 31.051028
21 31.024670
22 30.918562
23 30.907490
24 30.896596
25 30.895949
26 30.812377
27 30.765688
28 30.583197
29 30.566644
30 30.540404
31 30.535907
32 30.529558
33 30.432158
34 30.177356
35 30.174575
36 30.157178
37 30.104282
38 30.084236
39 30.077245
40 29.919528
41 29.901287
42 29.863817
43 29.748870
44 29.726135
45 29.722377
46 29.697164
47 29.683678
48 29.658189
49 29.550133
50 29.516269
51 29.488248
52 29.465984
53 29.437068
54 29.408971
55 29.367752
56 29.188795
57 29.157231
58 29.064479
59 29.013899
60 29.009746
61 29.003342
62 28.991073
63 28.988276
64 28.977044
65 28.975300
66 28.963201
67 28.948442
68 28.937924
69 28.933869
70 28.925215
71 28.907064
72 28.905425
73 28.845721
74 28.840333
75 28.788497
76 28.680531
77 28.679381
78 28.656776
79 28.638359
80 28.635503
81 28.596579
82 28.577715
83 28.562117
84 28.478357
85 28.472221
86 28.471362
87 28.372714
88 28.296766
89 28.283266
90 28.273375
91 28.264585
92 28.257796
93 28.256573
94 28.175357
95 28.169510
96 28.154483
97 28.082699
98 28.021673
99 27.982175
100 27.976887
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #61 of 153
0% 100%
|==| DONE
Top 110 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #61 of 153
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.971 0.824 0.856 +24.64 3.83 0 3 33.13/ 33.13
2 4 0.271 0.011 0.424 +24.62 3.92 14 4 33.58/ 34.11
3 7 0.965 0.667 0.097 +23.79 3.78 8 1 32.90/ 32.90
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.640279 3
2 24.615279 4
3 23.785305 1
$$
SET #1 of 32 TRIAL #62 of 153
-----------------------------
Search Euler = 78.5 59.8 336.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3524
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.536 (4.74)
Highest Score (Z-score): 36.4527 (4.62)
Lowest Score (Z-score): -3.71896 (-3.85)
Finding symmetry equivalents...
Done
1073 unique interpolated peaks in FTF
Storing points...
Done
1073 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.178 0.523 0.553 36.5491 4.65
2 0.724 0.283 0.088 33.5085 4.00
3 0.442 0.229 0.126 33.2837 3.96
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.549129
2 33.508521
3 33.283705
4 33.237787
5 32.956865
6 32.940636
7 32.865741
8 32.119572
9 32.118445
10 32.111256
11 32.106555
12 32.094263
13 31.847999
14 31.688537
15 31.605973
16 31.597611
17 31.568684
18 31.251917
19 31.240284
20 31.186250
21 31.179819
22 31.130581
23 31.115613
24 31.088787
25 31.084533
26 31.081009
27 31.076429
28 30.934049
29 30.870446
30 30.713333
31 30.682843
32 30.676230
33 30.676014
34 30.660044
35 30.641221
36 30.619379
37 30.486804
38 30.300376
39 30.267124
40 30.230182
41 30.217865
42 30.202506
43 30.021984
44 30.003851
45 29.978782
46 29.864397
47 29.831341
48 29.772703
49 29.611209
50 29.548442
51 29.471186
52 29.426024
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #62 of 153
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #62 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.178 0.523 0.553 +28.02 4.65 0 1 36.55/ 36.55
2 3 0.442 0.229 0.126 +24.12 3.96 15 2 33.28/ 33.28
3 2 0.724 0.283 0.088 +24.00 4.00 13 2 33.51/ 33.51
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.019528 1
2 24.122058 2
3 23.997863 2
$$
SET #1 of 32 TRIAL #63 of 153
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4528
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7997 (5.14)
Highest Score (Z-score): 35.8568 (4.29)
Lowest Score (Z-score): -10.1453 (-4.66)
Finding symmetry equivalents...
Done
950 unique interpolated peaks in FTF
Storing points...
Done
950 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.844 0.177 0.517 36.0236 4.33
2 0.117 0.805 0.122 35.9454 4.31
3 0.117 0.804 0.122 35.9329 4.31
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.023620
2 35.945362
3 35.932885
4 34.004126
5 34.002615
6 33.462048
7 33.428794
8 33.280632
9 32.863566
10 32.769671
11 32.355937
12 31.937543
13 31.868542
14 31.816661
15 31.790114
16 31.768958
17 31.678206
18 31.661854
19 31.618385
20 31.462079
21 31.353179
22 31.351316
23 31.340729
24 31.321087
25 31.262382
26 31.245643
27 31.036766
28 30.998754
29 30.860822
30 30.859150
31 30.826410
32 30.816343
33 30.796939
34 30.779513
35 30.777197
36 30.768786
37 30.761688
38 30.698334
39 30.627449
40 30.604205
41 30.512434
42 30.406573
43 30.344388
44 30.337126
45 30.253030
46 30.054978
47 30.041536
48 30.034229
49 29.998340
50 29.995353
51 29.888573
52 29.873322
53 29.754453
54 29.728939
55 29.579034
56 29.534070
57 29.510543
58 29.508855
59 29.492547
60 29.389273
61 29.359579
62 29.347464
63 29.280472
64 29.210719
65 29.192689
66 29.161049
67 29.153211
68 29.140601
69 29.113639
70 29.094774
71 29.057545
72 29.054698
73 28.918522
74 28.908375
75 28.900353
76 28.883847
77 28.871775
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #63 of 153
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #63 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.844 0.177 0.517 +26.86 4.33 0 1 36.02/ 36.02
2 2 0.117 0.805 0.122 +24.96 4.31 15 2 35.95/ 35.95
3 5 0.588 0.260 0.126 +22.74 3.93 12 4 34.00/ 34.00
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.857833 1
2 24.958072 2
3 22.739583 4
$$
SET #1 of 32 TRIAL #64 of 153
-----------------------------
Search Euler = 96.6 140.6 323.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9038
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5802 (4.71)
Highest Score (Z-score): 43.7649 (6.19)
Lowest Score (Z-score): -5.73838 (-4.31)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 7 sites over 67.5% of top
7 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.595 0.285 0.216 43.8878 6.22
2 0.593 0.284 0.215 43.8875 6.22
3 0.574 0.267 0.202 43.2736 6.09
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 43.887816
2 43.887458
3 43.273573
4 35.865663
5 35.853630
6 35.213664
7 35.208755
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #64 of 153
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #64 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 3 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.595 0.285 0.216 +35.14 6.22 0 3 43.89/ 43.89
2 5 0.614 0.453 0.972 +27.16 4.51 8 2 35.85/ 35.87
3 7 0.082 0.700 0.032 +26.47 4.38 11 2 35.21/ 35.21
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 35.136330 3
2 27.162446 2
3 26.467404 2
$$
SET #1 of 32 TRIAL #65 of 153
-----------------------------
Search Euler = 323.3 23.0 105.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1832
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8971 (5.02)
Highest Score (Z-score): 36.8775 (4.58)
Lowest Score (Z-score): -5.96429 (-3.96)
Finding symmetry equivalents...
Done
911 unique interpolated peaks in FTF
Storing points...
Done
911 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.675 0.831 0.423 36.9983 4.60
2 0.925 0.660 0.131 36.4219 4.49
3 0.467 0.457 0.042 36.4052 4.49
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.998254
2 36.421873
3 36.405237
4 36.400108
5 33.658791
6 33.518779
7 33.509507
8 33.223391
9 32.804959
10 32.328168
11 32.307580
12 32.229087
13 31.878981
14 31.841517
15 31.837798
16 31.835310
17 31.834319
18 30.936548
19 30.864255
20 30.817695
21 30.790478
22 30.649567
23 30.645684
24 30.336576
25 30.333713
26 30.303832
27 30.197078
28 30.138876
29 30.076123
30 29.998425
31 29.906984
32 29.880359
33 29.867425
34 29.542792
35 29.539822
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #65 of 153
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #65 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.675 0.831 0.423 +27.45 4.60 0 1 37.00/ 37.00
2 2 0.925 0.660 0.131 +26.50 4.49 11 2 36.42/ 36.42
3 3 0.467 0.457 0.042 +25.43 4.49 10 1 36.41/ 36.41
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.446056 1
2 26.496441 2
3 25.430621 1
$$
SET #1 of 32 TRIAL #66 of 153
-----------------------------
Search Euler = 95.5 144.3 318.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.286
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.423 (4.75)
Highest Score (Z-score): 42.2722 (5.86)
Lowest Score (Z-score): -6.39129 (-4.38)
Finding symmetry equivalents...
Done
1077 unique interpolated peaks in FTF
Storing points...
Done
1077 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.565 0.261 0.191 42.3788 5.88
2 0.572 0.270 0.202 42.0222 5.80
3 0.583 0.281 0.210 41.3955 5.67
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 42.378785
2 42.022239
3 41.395452
4 40.629463
5 36.235906
6 36.225422
7 36.131651
8 36.120508
9 34.472439
10 34.047590
11 33.642471
12 33.634784
13 33.606525
14 33.460444
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #66 of 153
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #66 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.565 0.261 0.191 +32.84 5.88 0 4 42.38/ 42.38
2 5 0.083 0.703 0.031 +27.49 4.59 10 2 36.24/ 36.24
3 7 0.612 0.455 0.971 +26.94 4.57 8 2 36.13/ 36.13
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.838554 4
2 27.489788 2
3 26.938142 2
$$
SET #1 of 32 TRIAL #67 of 153
-----------------------------
Search Euler = 75.9 72.0 336.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5708
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3106 (4.83)
Highest Score (Z-score): 36.3775 (4.57)
Lowest Score (Z-score): -6.81041 (-4.37)
Finding symmetry equivalents...
Done
936 unique interpolated peaks in FTF
Storing points...
Done
936 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.632 0.910 0.986 36.6250 4.62
2 0.632 0.910 0.986 36.5892 4.61
3 0.459 0.042 0.120 34.3932 4.16
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.625002
2 36.589162
3 34.393195
4 34.024228
5 32.870245
6 32.546388
7 32.534596
8 32.463020
9 32.047265
10 31.762501
11 31.754101
12 31.622473
13 31.586061
14 31.227130
15 31.212892
16 30.948751
17 30.900425
18 30.898650
19 30.718581
20 30.659958
21 30.647926
22 30.612829
23 30.601778
24 30.532614
25 30.505193
26 30.304514
27 30.290879
28 30.273337
29 30.257798
30 30.255281
31 30.119904
32 29.907714
33 29.899513
34 29.826795
35 29.771199
36 29.672179
37 29.668770
38 29.475451
39 29.460038
40 29.452340
41 29.379327
42 29.375634
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #67 of 153
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #67 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.632 0.910 0.986 +27.02 4.61 0 2 36.59/ 36.63
2 3 0.459 0.042 0.120 +23.36 4.16 6 2 34.39/ 34.39
3 8 0.230 0.808 0.130 +23.14 3.76 9 2 32.46/ 32.46
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.016212 2
2 23.358039 2
3 23.136509 2
$$
SET #1 of 32 TRIAL #68 of 153
-----------------------------
Search Euler = 133.0 28.2 114.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7814
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7644 (4.76)
Highest Score (Z-score): 35.3478 (4.53)
Lowest Score (Z-score): -9.49764 (-4.89)
Finding symmetry equivalents...
Done
928 unique interpolated peaks in FTF
Storing points...
Done
928 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.304 0.463 0.913 35.4111 4.55
2 0.818 0.965 0.417 32.7342 3.98
3 0.707 0.401 0.007 31.1450 3.65
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.411132
2 32.734152
3 31.145034
4 30.496223
5 30.468820
6 30.420945
7 30.011640
8 29.825038
9 29.789150
10 29.511821
11 29.428886
12 29.384293
13 29.377376
14 29.375414
15 29.328624
16 28.843254
17 28.834138
18 28.701730
19 28.668924
20 28.663500
21 28.634677
22 28.518502
23 28.506897
24 28.491292
25 28.488909
26 28.459856
27 28.446100
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #68 of 153
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #68 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.304 0.463 0.913 +26.91 4.55 0 1 35.41/ 35.41
2 2 0.818 0.965 0.417 +24.51 3.98 14 1 32.73/ 32.73
3 3 0.707 0.401 0.007 +22.95 3.65 9 1 31.15/ 31.15
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.914288 1
2 24.513581 1
3 22.949335 1
$$
SET #1 of 32 TRIAL #69 of 153
-----------------------------
Search Euler = 329.7 17.9 257.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8214
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8896 (4.47)
Highest Score (Z-score): 36.3607 (4.80)
Lowest Score (Z-score): -2.76093 (-3.95)
Finding symmetry equivalents...
Done
961 unique interpolated peaks in FTF
Storing points...
Done
961 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.378 0.676 0.091 36.4170 4.81
2 0.227 0.078 0.971 33.2014 4.09
3 0.081 0.796 0.333 33.0919 4.07
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.416951
2 33.201437
3 33.091871
4 33.059761
5 33.024947
6 32.621342
7 32.087368
8 32.048207
9 31.450554
10 31.212808
11 30.787678
12 30.306350
13 30.280868
14 30.186452
15 30.065321
16 30.025118
17 29.999110
18 29.700502
19 29.699802
20 29.673606
21 29.559829
22 29.495089
23 29.475838
24 29.435169
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #69 of 153
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #69 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.378 0.676 0.091 +27.87 4.81 0 1 36.42/ 36.42
2 4 0.595 0.160 0.066 +24.62 4.06 9 3 33.06/ 33.06
3 3 0.081 0.796 0.333 +24.42 4.07 10 1 33.09/ 33.09
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.873561 1
2 24.617690 3
3 24.419558 1
$$
SET #1 of 32 TRIAL #70 of 153
-----------------------------
Search Euler = 108.0 13.8 120.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7003
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.136 (4.80)
Highest Score (Z-score): 35.939 (4.55)
Lowest Score (Z-score): -7.2034 (-4.45)
Finding symmetry equivalents...
Done
954 unique interpolated peaks in FTF
Storing points...
Done
954 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.572 0.992 0.033 35.9835 4.56
2 0.578 0.999 0.031 35.9829 4.56
3 0.582 0.004 0.029 35.8919 4.54
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.983493
2 35.982934
3 35.891873
4 35.866056
5 35.736048
6 35.011350
7 33.232338
8 33.227452
9 32.769240
10 32.292991
11 32.180956
12 32.169672
13 32.128459
14 32.127461
15 32.069275
16 31.778959
17 31.653023
18 31.649528
19 31.136090
20 31.072741
21 31.067920
22 30.516417
23 30.082252
24 30.053177
25 29.843685
26 29.784652
27 29.610831
28 29.589599
29 29.465197
30 29.400512
31 29.366380
32 29.345029
33 29.247344
34 29.235718
35 29.230853
36 29.216207
37 29.068903
38 29.001811
39 28.997540
40 28.891055
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #70 of 153
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #70 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.554 0.969 0.040 +25.31 4.50 0 6 35.74/ 35.98
2 7 0.634 0.485 0.912 +23.47 3.98 11 2 33.23/ 33.23
3 13 0.766 0.424 0.040 +23.44 3.75 8 1 32.13/ 32.13
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.305640 6
2 23.465080 2
3 23.436191 1
$$
SET #1 of 32 TRIAL #71 of 153
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4067
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8795 (5.07)
Highest Score (Z-score): 35.1824 (4.20)
Lowest Score (Z-score): -6.20967 (-3.96)
Finding symmetry equivalents...
Done
851 unique interpolated peaks in FTF
Storing points...
Done
851 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.119 0.801 0.124 35.3487 4.23
2 0.609 0.267 0.128 34.9911 4.16
3 0.610 0.269 0.128 34.9703 4.16
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.348693
2 34.991145
3 34.970292
4 34.364697
5 34.351905
6 34.351593
7 33.848425
8 33.838074
9 33.684901
10 33.658499
11 33.538196
12 33.462693
13 33.273299
14 33.266470
15 32.343430
16 31.986492
17 31.881077
18 31.548192
19 31.485559
20 31.454191
21 31.450240
22 31.437001
23 31.133904
24 30.780161
25 30.736517
26 30.654258
27 30.635658
28 30.627580
29 30.624487
30 30.617441
31 30.468361
32 30.436606
33 30.398999
34 30.238670
35 30.186425
36 30.145630
37 30.140273
38 30.091021
39 30.071376
40 30.069517
41 29.970174
42 29.951293
43 29.950541
44 29.935675
45 29.916858
46 29.821396
47 29.792821
48 29.729226
49 29.718681
50 29.714720
51 29.692980
52 29.654023
53 29.636164
54 29.492396
55 29.374202
56 29.355298
57 29.295730
58 29.283713
59 29.255864
60 29.254355
61 29.249015
62 29.170894
63 29.167836
64 29.129679
65 29.045558
66 29.036188
67 28.983608
68 28.949276
69 28.946874
70 28.848032
71 28.777126
72 28.763368
73 28.736386
74 28.702664
75 28.690575
76 28.653887
77 28.608146
78 28.603291
79 28.536229
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #71 of 153
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #71 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.860 0.181 0.522 +25.53 4.04 0 3 34.35/ 34.36
2 2 0.609 0.267 0.128 +24.60 4.16 12 3 34.99/ 34.99
3 11 0.198 0.313 0.587 +24.40 3.88 6 1 33.54/ 33.54
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.531958 3
2 24.597385 3
3 24.395358 1
$$
SET #1 of 32 TRIAL #72 of 153
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3296
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6308 (5.32)
Highest Score (Z-score): 33.6151 (3.95)
Lowest Score (Z-score): -9.32213 (-4.13)
Finding symmetry equivalents...
Done
901 unique interpolated peaks in FTF
Storing points...
Done
901 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 96 sites over 67.5% of top
96 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.855 0.971 0.576 33.8146 3.98
2 0.856 0.972 0.575 33.7863 3.98
3 0.455 0.471 0.055 33.3291 3.89
#SITES = 96: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.814586
2 33.786344
3 33.329071
4 33.112277
5 33.000834
6 32.974524
7 32.513887
8 32.502261
9 32.098234
10 31.900005
11 31.133987
12 31.122004
13 31.110539
14 31.022920
15 30.192223
16 30.140703
17 30.136461
18 30.133670
19 29.998261
20 29.976337
21 29.973374
22 29.946981
23 29.714803
24 29.642521
25 29.622911
26 29.543353
27 29.512029
28 29.503915
29 29.476619
30 29.416829
31 29.386670
32 29.295628
33 29.241796
34 29.237767
35 29.180869
36 28.935264
37 28.933439
38 28.914722
39 28.772177
40 28.752997
41 28.740740
42 28.732141
43 28.599574
44 28.387146
45 28.345534
46 28.326925
47 28.270131
48 28.224135
49 28.198797
50 28.036693
51 27.907608
52 27.905119
53 27.871801
54 27.858005
55 27.851611
56 27.811997
57 27.799763
58 27.782507
59 27.779518
60 27.768112
61 27.766002
62 27.760016
63 27.751935
64 27.745254
65 27.717243
66 27.611557
67 27.509012
68 27.472226
69 27.462989
70 27.462260
71 27.350981
72 27.336070
73 27.330009
74 27.307576
75 27.305740
76 27.247212
77 27.233060
78 27.217809
79 27.200057
80 27.198109
81 27.176721
82 27.176154
83 27.158492
84 27.153963
85 27.149980
86 27.125529
87 27.105729
88 27.083458
89 27.074271
90 27.066411
91 27.049029
92 27.038038
93 26.981844
94 26.970707
95 26.938671
96 26.937300
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #72 of 153
0% 100%
|==| DONE
Top 96 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #72 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.828 0.469 0.571 +23.08 3.85 0 1 33.11/ 33.11
2 1 0.855 0.971 0.576 +22.58 3.98 10 2 33.81/ 33.81
3 11 0.139 0.489 0.036 +22.53 3.48 13 2 31.13/ 31.13
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.080340 1
2 22.579833 2
3 22.525416 2
$$
SET #1 of 32 TRIAL #73 of 153
-----------------------------
Search Euler = 196.2 173.0 240.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5516
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.504 (4.73)
Highest Score (Z-score): 36.1157 (4.57)
Lowest Score (Z-score): -4.53525 (-4.02)
Finding symmetry equivalents...
Done
1080 unique interpolated peaks in FTF
Storing points...
Done
1080 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.377 0.899 0.960 36.2697 4.60
2 0.370 0.888 0.955 35.8769 4.52
3 0.253 0.950 0.432 34.8573 4.30
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.269720
2 35.876880
3 34.857309
4 33.911470
5 33.681071
6 33.678823
7 32.477380
8 32.471681
9 31.061398
10 30.960151
11 30.883965
12 30.825387
13 30.810841
14 30.784386
15 30.697899
16 30.635503
17 30.450443
18 30.431600
19 30.401086
20 30.377303
21 30.337538
22 30.173603
23 29.941049
24 29.928189
25 29.723362
26 29.721919
27 29.529052
28 29.486060
29 29.254285
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #73 of 153
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #73 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.377 0.899 0.960 +25.19 4.60 0 2 36.27/ 36.27
2 5 0.962 0.617 0.109 +24.51 4.05 10 2 33.68/ 33.68
3 3 0.253 0.950 0.432 +24.39 4.30 13 1 34.86/ 34.86
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.186186 2
2 24.510734 2
3 24.389634 1
$$
SET #1 of 32 TRIAL #74 of 153
-----------------------------
Search Euler = 268.8 109.9 119.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2227
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0746 (4.84)
Highest Score (Z-score): 35.3271 (4.39)
Lowest Score (Z-score): -6.21633 (-4.19)
Finding symmetry equivalents...
Done
994 unique interpolated peaks in FTF
Storing points...
Done
994 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.270 0.248 0.105 35.3682 4.40
2 0.743 0.865 0.992 33.6578 4.04
3 0.743 0.865 0.992 33.6465 4.04
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.368212
2 33.657781
3 33.646501
4 32.715038
5 31.845277
6 31.768523
7 31.597237
8 31.492653
9 31.297876
10 31.294469
11 31.224544
12 30.875473
13 30.795401
14 30.579786
15 30.542199
16 30.445999
17 30.271878
18 30.266629
19 30.240545
20 30.236289
21 30.206160
22 30.135190
23 30.011752
24 29.967858
25 29.949527
26 29.726192
27 29.724754
28 29.618160
29 29.609038
30 29.582408
31 29.570255
32 29.570250
33 29.556677
34 29.502248
35 29.409719
36 29.393193
37 29.374859
38 29.315640
39 29.257151
40 29.254676
41 29.254408
42 29.250559
43 29.232612
44 29.225177
45 29.207137
46 29.206014
47 29.181358
48 28.900962
49 28.844860
50 28.729102
51 28.717103
52 28.637452
53 28.613857
54 28.572970
55 28.566603
56 28.540801
57 28.514451
58 28.482930
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #74 of 153
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #74 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.270 0.248 0.105 +26.42 4.40 0 1 35.37/ 35.37
2 2 0.743 0.865 0.992 +23.77 4.04 10 2 33.66/ 33.66
3 4 0.511 0.618 0.983 +23.48 3.85 8 1 32.72/ 32.72
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.417865 1
2 23.766915 2
3 23.480331 1
$$
SET #1 of 32 TRIAL #75 of 153
-----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3276
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4745 (5.13)
Highest Score (Z-score): 36.2135 (4.44)
Lowest Score (Z-score): -6.41354 (-3.88)
Finding symmetry equivalents...
Done
799 unique interpolated peaks in FTF
Storing points...
Done
799 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.102 0.115 0.531 36.3193 4.46
2 0.101 0.115 0.531 36.3158 4.46
3 0.880 0.627 0.006 35.6459 4.33
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.319335
2 36.315807
3 35.645869
4 35.581979
5 35.463212
6 35.073572
7 35.053195
8 33.613729
9 32.498790
10 32.464080
11 32.423072
12 32.391993
13 32.377412
14 32.238146
15 32.233866
16 32.224047
17 32.125404
18 31.812386
19 31.716528
20 31.691907
21 31.689477
22 31.669866
23 31.479156
24 31.291001
25 31.195130
26 31.148970
27 30.921154
28 30.894327
29 30.348285
30 30.307163
31 30.231138
32 29.719811
33 29.703091
34 29.677965
35 29.663030
36 29.636083
37 29.561337
38 29.508130
39 29.502127
40 29.496297
41 29.496208
42 29.395914
43 29.374651
44 29.316025
45 29.306150
46 29.223420
47 29.090950
48 29.064286
49 29.057466
50 29.047552
51 29.046031
52 29.045559
53 29.027472
54 29.024756
55 29.005267
56 28.966972
57 28.908044
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #75 of 153
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #75 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.880 0.627 0.006 +24.85 4.33 0 2 35.65/ 35.65
2 6 0.624 0.274 0.121 +24.64 4.21 8 2 35.07/ 35.07
3 2 0.101 0.115 0.531 +24.48 4.46 14 2 36.32/ 36.32
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.853814 2
2 24.644671 2
3 24.482006 2
$$
SET #1 of 32 TRIAL #76 of 153
-----------------------------
Search Euler = 76.0 21.8 145.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5575
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4411 (4.87)
Highest Score (Z-score): 38.4186 (5.13)
Lowest Score (Z-score): -5.95811 (-3.98)
Finding symmetry equivalents...
Done
861 unique interpolated peaks in FTF
Storing points...
Done
861 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.558 0.983 0.043 38.6375 5.18
2 0.549 0.971 0.038 37.9713 5.04
3 0.072 0.076 0.325 33.2476 4.07
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.637527
2 37.971292
3 33.247612
4 33.227672
5 32.319057
6 32.316661
7 31.797690
8 31.778502
9 31.042880
10 30.925134
11 30.840529
12 30.795725
13 30.760783
14 30.739326
15 30.516894
16 30.468739
17 30.466294
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #76 of 153
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #76 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.558 0.983 0.043 +27.35 5.18 0 2 38.64/ 38.64
2 3 0.072 0.076 0.325 +23.28 4.07 12 2 33.25/ 33.25
3 6 0.150 0.049 0.476 +23.16 3.88 15 2 32.32/ 32.32
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.346988 2
2 23.280466 2
3 23.157580 2
$$
SET #1 of 32 TRIAL #77 of 153
-----------------------------
Search Euler = 98.7 63.3 316.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.965
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0238 (4.43)
Highest Score (Z-score): 33.7756 (4.23)
Lowest Score (Z-score): -2.48258 (-3.95)
Finding symmetry equivalents...
Done
1019 unique interpolated peaks in FTF
Storing points...
Done
1019 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.182 0.516 0.553 33.8912 4.26
2 0.181 0.517 0.553 33.8831 4.26
3 0.207 0.772 0.092 33.0646 4.07
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.891195
2 33.883061
3 33.064628
4 33.049961
5 32.839502
6 32.812040
7 31.955734
8 31.938396
9 31.852409
10 31.759379
11 31.595712
12 31.589818
13 31.535650
14 31.512702
15 31.108034
16 31.042490
17 31.039705
18 30.560173
19 30.551294
20 30.526207
21 30.473263
22 30.421010
23 30.226418
24 30.222239
25 30.151599
26 30.151036
27 30.136244
28 30.108634
29 29.972621
30 29.969447
31 29.948916
32 29.795638
33 29.753349
34 29.734293
35 29.721565
36 29.709440
37 29.582296
38 29.413460
39 29.397360
40 29.383631
41 28.946749
42 28.880772
43 28.877557
44 28.833269
45 28.753594
46 28.738280
47 28.676923
48 28.656389
49 28.635458
50 28.624232
51 28.543204
52 28.443330
53 28.409576
54 28.385171
55 28.382544
56 28.367916
57 28.349058
58 28.345512
59 28.345140
60 28.315569
61 28.271101
62 28.254150
63 28.212600
64 28.201727
65 28.139486
66 28.138161
67 28.101410
68 28.072925
69 28.070711
70 28.016159
71 28.009795
72 27.963548
73 27.955479
74 27.948210
75 27.916294
76 27.909758
77 27.898662
78 27.882393
79 27.813215
80 27.799897
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #77 of 153
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #77 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.182 0.516 0.553 +24.89 4.26 0 2 33.89/ 33.89
2 3 0.207 0.772 0.092 +24.27 4.07 14 2 33.06/ 33.06
3 5 0.371 0.011 0.005 +23.78 4.02 13 2 32.84/ 32.84
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.890096 2
2 24.271148 2
3 23.784326 2
$$
SET #1 of 32 TRIAL #78 of 153
-----------------------------
Search Euler = 73.7 171.7 299.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6979
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9423 (5.21)
Highest Score (Z-score): 37.4488 (4.71)
Lowest Score (Z-score): -10.174 (-4.44)
Finding symmetry equivalents...
Done
843 unique interpolated peaks in FTF
Storing points...
Done
843 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.124 0.803 0.124 37.4610 4.71
2 0.853 0.182 0.522 33.4892 3.95
3 0.101 0.116 0.532 32.4672 3.75
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.460966
2 33.489210
3 32.467166
4 32.266907
5 32.252900
6 32.235013
7 32.233406
8 32.106603
9 31.795500
10 31.746339
11 31.531108
12 31.488417
13 31.473520
14 31.453017
15 31.126940
16 31.033158
17 30.995817
18 30.902736
19 30.680286
20 30.649173
21 30.421361
22 30.393496
23 30.170594
24 30.084645
25 30.068771
26 30.004399
27 30.002107
28 29.868063
29 29.866178
30 29.765695
31 29.691331
32 29.682221
33 29.679699
34 29.653912
35 29.600546
36 29.543816
37 29.529644
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #78 of 153
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #78 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.124 0.803 0.124 +26.17 4.71 0 1 37.46/ 37.46
2 2 0.853 0.182 0.522 +24.52 3.95 15 1 33.49/ 33.49
3 14 0.828 0.156 0.995 +22.09 3.56 11 2 31.45/ 31.47
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.169940 1
2 24.515513 1
3 22.091592 2
$$
SET #1 of 32 TRIAL #79 of 153
-----------------------------
Search Euler = 66.2 4.5 170.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7089
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2133 (4.74)
Highest Score (Z-score): 33.663 (4.11)
Lowest Score (Z-score): -6.46346 (-4.37)
Finding symmetry equivalents...
Done
932 unique interpolated peaks in FTF
Storing points...
Done
932 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.877 0.544 0.955 33.6762 4.11
2 0.879 0.547 0.954 33.6637 4.11
3 0.321 0.058 0.182 33.5598 4.08
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.676223
2 33.663728
3 33.559799
4 33.429465
5 33.273196
6 32.923256
7 32.844059
8 32.409707
9 32.390806
10 32.240520
11 31.924123
12 31.575350
13 31.557986
14 31.468252
15 31.459692
16 30.283640
17 30.112494
18 30.082531
19 29.950950
20 29.896434
21 29.788177
22 29.726019
23 29.653787
24 29.612272
25 29.524545
26 29.473646
27 29.471602
28 29.456886
29 29.452343
30 29.425227
31 29.415278
32 29.297107
33 29.247974
34 29.197263
35 29.187757
36 29.105911
37 29.101869
38 29.049718
39 28.970648
40 28.856297
41 28.848224
42 28.748409
43 28.732976
44 28.695123
45 28.403201
46 28.398246
47 28.396714
48 28.302793
49 28.234131
50 28.231477
51 28.224132
52 28.211278
53 28.167493
54 28.153581
55 28.144101
56 28.116716
57 28.102349
58 28.013296
59 27.978501
60 27.923412
61 27.871964
62 27.854809
63 27.830909
64 27.830604
65 27.650376
66 27.581688
67 27.575754
68 27.502250
69 27.470005
70 27.451718
71 27.440725
72 27.434339
73 27.421874
74 27.401278
75 27.366134
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #79 of 153
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #79 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.321 0.058 0.182 +24.98 4.08 0 1 33.56/ 33.56
2 5 0.327 0.023 0.027 +24.68 4.02 4 4 33.27/ 33.27
3 2 0.879 0.547 0.954 +24.34 4.11 10 4 33.66/ 33.68
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.976816 1
2 24.677480 4
3 24.339860 4
$$
SET #1 of 32 TRIAL #80 of 153
-----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2734
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4331 (4.92)
Highest Score (Z-score): 32.7198 (3.92)
Lowest Score (Z-score): -5.98187 (-3.95)
Finding symmetry equivalents...
Done
883 unique interpolated peaks in FTF
Storing points...
Done
883 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 81 sites over 67.5% of top
81 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.926 0.010 0.376 32.8888 3.96
2 0.853 0.212 0.179 32.5456 3.89
3 0.851 0.210 0.178 32.5157 3.88
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.888761
2 32.545594
3 32.515697
4 32.107652
5 31.918485
6 31.814297
7 31.809488
8 31.296486
9 30.685071
10 30.315476
11 30.248843
12 30.217195
13 30.180750
14 30.129090
15 30.124132
16 30.117720
17 29.871057
18 29.850767
19 29.826798
20 29.650497
21 29.598408
22 29.381271
23 29.365763
24 29.361072
25 29.359020
26 29.164591
27 29.142881
28 29.111243
29 28.849270
30 28.827300
31 28.806619
32 28.799687
33 28.780843
34 28.719832
35 28.599861
36 28.585359
37 28.585159
38 28.562622
39 28.341525
40 28.272425
41 28.237500
42 28.185040
43 28.043505
44 28.016462
45 28.006180
46 27.935386
47 27.782606
48 27.709822
49 27.705735
50 27.642454
51 27.592235
52 27.590818
53 27.576519
54 27.534688
55 27.511199
56 27.460509
57 27.454635
58 27.411279
59 27.410326
60 27.333242
61 27.311494
62 27.285649
63 27.267378
64 27.267007
65 27.248359
66 27.239430
67 27.194933
68 27.116779
69 27.070251
70 26.917733
71 26.908171
72 26.890660
73 26.793393
74 26.752891
75 26.749975
76 26.721438
77 26.653579
78 26.632265
79 26.628080
80 26.603563
81 26.583403
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #80 of 153
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #80 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.851 0.210 0.178 +23.38 3.88 0 3 32.52/ 32.55
2 6 0.883 0.290 0.284 +23.25 3.74 3 2 31.81/ 31.81
3 1 0.926 0.010 0.376 +23.14 3.96 8 1 32.89/ 32.89
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.375808 3
2 23.252764 2
3 23.140110 1
$$
SET #1 of 32 TRIAL #81 of 153
-----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2428
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4049 (4.89)
Highest Score (Z-score): 32.7746 (3.96)
Lowest Score (Z-score): -6.42003 (-4.05)
Finding symmetry equivalents...
Done
932 unique interpolated peaks in FTF
Storing points...
Done
932 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 93 sites over 67.5% of top
93 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.864 0.226 0.181 32.8451 3.98
2 0.875 0.241 0.190 32.3061 3.87
3 0.411 0.220 0.046 31.4769 3.70
#SITES = 93: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.845084
2 32.306109
3 31.476907
4 30.979159
5 30.626352
6 30.429380
7 30.418612
8 30.296786
9 30.100438
10 30.089315
11 29.982429
12 29.919134
13 29.641831
14 29.569748
15 29.509588
16 29.506253
17 29.342051
18 29.336675
19 29.249529
20 29.163964
21 29.160696
22 29.078681
23 29.062068
24 29.043378
25 28.966209
26 28.919886
27 28.914393
28 28.846039
29 28.820589
30 28.818811
31 28.807961
32 28.781753
33 28.724418
34 28.701768
35 28.691983
36 28.630978
37 28.510964
38 28.489396
39 28.449324
40 28.417026
41 28.408784
42 28.302766
43 28.242177
44 28.183036
45 28.167236
46 28.163487
47 28.145213
48 28.116120
49 28.050668
50 27.989529
51 27.968051
52 27.967864
53 27.859964
54 27.821433
55 27.820949
56 27.817754
57 27.795247
58 27.725377
59 27.699365
60 27.697019
61 27.677998
62 27.640139
63 27.584084
64 27.575658
65 27.557400
66 27.482749
67 27.383352
68 27.203559
69 27.193105
70 27.174507
71 27.172355
72 27.169901
73 27.153793
74 27.122100
75 27.119984
76 27.112982
77 27.096468
78 27.076382
79 27.075787
80 27.067971
81 27.055145
82 27.051625
83 27.045907
84 27.035217
85 27.009630
86 26.992862
87 26.856109
88 26.806366
89 26.787375
90 26.659282
91 26.656293
92 26.612707
93 26.608416
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #81 of 153
0% 100%
|==| DONE
Top 93 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #81 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.864 0.226 0.181 +23.33 3.98 0 2 32.85/ 32.85
2 3 0.411 0.220 0.046 +22.00 3.70 10 1 31.48/ 31.48
3 8 0.885 0.286 0.282 +21.98 3.45 3 1 30.30/ 30.30
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.331289 2
2 21.998220 1
3 21.979595 1
$$
SET #1 of 32 TRIAL #82 of 153
-----------------------------
Search Euler = 267.4 78.6 304.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7108
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0688 (5.00)
Highest Score (Z-score): 33.0575 (4.00)
Lowest Score (Z-score): -8.28154 (-4.27)
Finding symmetry equivalents...
Done
785 unique interpolated peaks in FTF
Storing points...
Done
785 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.582 0.621 0.055 33.0914 4.00
2 0.568 0.610 0.056 32.5702 3.90
3 0.360 0.157 0.100 31.9776 3.78
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.091412
2 32.570202
3 31.977627
4 31.917879
5 31.710878
6 31.592251
7 31.547441
8 31.542048
9 31.495856
10 31.255538
11 31.141603
12 31.074436
13 31.016299
14 30.905833
15 30.853259
16 30.707847
17 30.697185
18 30.587127
19 30.566143
20 30.549885
21 30.383112
22 30.256928
23 30.236634
24 30.206559
25 30.204805
26 30.002626
27 29.670121
28 29.439087
29 29.407944
30 29.335445
31 29.148322
32 29.142349
33 29.120306
34 29.003292
35 28.978633
36 28.960659
37 28.862428
38 28.771712
39 28.731406
40 28.727353
41 28.642263
42 28.555357
43 28.538486
44 28.486398
45 28.340479
46 28.327479
47 28.308637
48 28.259531
49 28.215488
50 28.141334
51 27.982721
52 27.937334
53 27.933588
54 27.852217
55 27.715239
56 27.707795
57 27.689265
58 27.662138
59 27.648949
60 27.646987
61 27.617064
62 27.524399
63 27.505371
64 27.497397
65 27.456877
66 27.450534
67 27.430032
68 27.424169
69 27.392458
70 27.367538
71 27.364015
72 27.293889
73 27.233523
74 27.220930
75 27.213830
76 27.195261
77 27.164941
78 27.151485
79 27.087429
80 27.076786
81 26.993207
82 26.959506
83 26.949400
84 26.792864
85 26.724940
86 26.693339
87 26.673239
88 26.673135
89 26.671864
90 26.656859
91 26.590550
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #82 of 153
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #82 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.582 0.621 0.055 +23.28 4.00 0 2 33.09/ 33.09
2 3 0.360 0.157 0.100 +22.78 3.78 9 6 31.98/ 31.98
3 10 0.080 0.966 0.286 +21.71 3.64 10 2 31.26/ 31.26
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.281233 2
2 22.781684 6
3 21.706655 2
$$
SET #1 of 32 TRIAL #83 of 153
-----------------------------
Search Euler = 84.0 171.3 300.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0197
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4034 (5.02)
Highest Score (Z-score): 36.8171 (4.67)
Lowest Score (Z-score): -9.52891 (-4.57)
Finding symmetry equivalents...
Done
986 unique interpolated peaks in FTF
Storing points...
Done
986 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.566 0.281 0.195 37.0155 4.71
2 0.566 0.280 0.195 37.0092 4.71
3 0.555 0.234 0.137 33.9425 4.10
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.015530
2 37.009206
3 33.942497
4 33.939796
5 33.230776
6 32.484832
7 32.447368
8 31.992763
9 31.985482
10 31.964553
11 31.963154
12 31.844080
13 31.814017
14 31.793801
15 31.789277
16 31.631258
17 31.625070
18 31.602614
19 31.562066
20 31.350653
21 31.279800
22 31.245981
23 31.048612
24 31.024704
25 30.859262
26 30.545641
27 30.526948
28 30.354769
29 30.325622
30 30.037764
31 29.533261
32 29.357124
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #83 of 153
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #83 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.566 0.281 0.195 +26.97 4.71 0 2 37.02/ 37.02
2 5 0.348 0.428 0.474 +23.95 3.95 10 1 33.23/ 33.23
3 4 0.555 0.234 0.137 +23.67 4.09 2 2 33.94/ 33.94
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.971459 2
2 23.950578 1
3 23.670591 2
$$
SET #1 of 32 TRIAL #84 of 153
-----------------------------
Search Euler = 112.0 33.5 120.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0893
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8053 (4.60)
Highest Score (Z-score): 32.9063 (4.15)
Lowest Score (Z-score): -7.30168 (-4.59)
Finding symmetry equivalents...
Done
1060 unique interpolated peaks in FTF
Storing points...
Done
1060 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.335 0.131 0.345 33.0624 4.19
2 0.335 0.128 0.343 33.0352 4.18
3 0.341 0.145 0.355 32.6914 4.11
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.062420
2 33.035176
3 32.691422
4 32.251990
5 32.212698
6 32.023141
7 31.956578
8 31.526919
9 31.499314
10 31.395987
11 31.321631
12 31.202989
13 30.746566
14 30.695209
15 30.659315
16 30.561204
17 30.538249
18 30.417674
19 29.956954
20 29.708262
21 29.550614
22 29.416156
23 29.396322
24 29.346573
25 29.340802
26 29.328637
27 29.302176
28 29.176266
29 29.175708
30 29.163250
31 29.151588
32 29.126754
33 29.109747
34 28.917237
35 28.895563
36 28.869518
37 28.833867
38 28.817051
39 28.671537
40 28.637816
41 28.605290
42 28.549739
43 28.537439
44 28.388183
45 28.346035
46 28.159023
47 28.057275
48 27.987978
49 27.898885
50 27.863686
51 27.812592
52 27.812083
53 27.795252
54 27.769338
55 27.758708
56 27.758264
57 27.727219
58 27.725314
59 27.698480
60 27.697874
61 27.670088
62 27.637422
63 27.611128
64 27.364331
65 27.272922
66 27.255144
67 27.194175
68 27.189041
69 27.064874
70 27.045130
71 26.972875
72 26.943238
73 26.911506
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #84 of 153
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #84 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.335 0.131 0.345 +24.34 4.19 0 3 33.06/ 33.06
2 5 0.543 0.268 0.168 +23.42 4.00 7 2 32.21/ 32.25
3 9 0.119 0.438 0.893 +23.18 3.85 15 3 31.50/ 31.53
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.341306 3
2 23.416299 2
3 23.183692 3
$$
SET #1 of 32 TRIAL #85 of 153
-----------------------------
Search Euler = 276.7 112.6 124.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3383
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0432 (4.76)
Highest Score (Z-score): 34.3219 (4.26)
Lowest Score (Z-score): -3.15573 (-3.61)
Finding symmetry equivalents...
Done
1056 unique interpolated peaks in FTF
Storing points...
Done
1056 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.515 0.072 0.039 34.4359 4.28
2 0.509 0.615 0.983 33.7187 4.13
3 0.766 0.871 0.984 32.4004 3.86
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.435865
2 33.718749
3 32.400435
4 32.399595
5 32.070117
6 32.017548
7 32.007943
8 31.985034
9 31.971982
10 31.690632
11 31.635529
12 31.597390
13 31.434077
14 31.393536
15 31.225831
16 31.215957
17 30.996238
18 30.948960
19 30.898179
20 30.755407
21 30.748042
22 30.590331
23 30.479423
24 30.385249
25 30.354110
26 30.263997
27 30.175426
28 30.096370
29 30.087067
30 29.737941
31 29.711687
32 29.178077
33 29.164091
34 29.150968
35 28.984447
36 28.976242
37 28.975745
38 28.811710
39 28.780263
40 28.774438
41 28.769989
42 28.765892
43 28.761914
44 28.729395
45 28.701618
46 28.624483
47 28.615199
48 28.434364
49 28.359169
50 28.326907
51 28.320142
52 28.291963
53 28.274094
54 28.014075
55 28.012418
56 28.005366
57 27.880342
58 27.856903
59 27.847303
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #85 of 153
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #85 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.515 0.072 0.039 +24.43 4.28 0 1 34.44/ 34.44
2 2 0.509 0.615 0.983 +24.20 4.13 9 1 33.72/ 33.72
3 10 0.756 0.125 0.032 +22.99 3.71 5 1 31.69/ 31.69
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.434363 1
2 24.196140 1
3 22.990475 1
$$
SET #1 of 32 TRIAL #86 of 153
-----------------------------
Search Euler = 263.9 156.1 310.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6452
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3117 (4.80)
Highest Score (Z-score): 37.3682 (5.01)
Lowest Score (Z-score): -8.40368 (-4.52)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.387 0.915 0.964 37.5223 5.04
2 0.749 0.924 0.461 35.6062 4.64
3 0.749 0.924 0.461 35.5997 4.64
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.522284
2 35.606204
3 35.599696
4 35.582157
5 32.431821
6 32.381209
7 32.036552
8 31.837631
9 31.779904
10 31.114093
11 31.108207
12 30.913467
13 30.896661
14 30.502889
15 30.487348
16 30.476224
17 30.282858
18 30.279308
19 30.040906
20 30.014808
21 30.003167
22 29.950017
23 29.941176
24 29.923107
25 29.922531
26 29.792790
27 29.724337
28 29.690865
29 29.687868
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #86 of 153
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #86 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.387 0.915 0.964 +27.40 5.04 0 1 37.52/ 37.52
2 2 0.749 0.924 0.461 +26.37 4.64 15 3 35.61/ 35.61
3 7 0.980 0.956 0.359 +23.35 3.90 14 1 32.04/ 32.04
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.400825 1
2 26.371768 3
3 23.346961 1
$$
SET #1 of 32 TRIAL #87 of 153
-----------------------------
Search Euler = 43.0 171.8 260.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8821
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0752 (5.05)
Highest Score (Z-score): 33.7853 (4.10)
Lowest Score (Z-score): -11.5651 (-4.88)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.562 0.243 0.134 33.9541 4.13
2 0.563 0.245 0.135 33.9334 4.13
3 0.835 0.178 0.517 33.5548 4.06
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.954064
2 33.933410
3 33.554788
4 33.545169
5 33.423561
6 33.055275
7 33.052265
8 33.029943
9 33.025468
10 32.185600
11 32.099910
12 32.083637
13 32.019486
14 32.017096
15 31.460789
16 31.296947
17 31.206781
18 31.173973
19 31.025940
20 30.950573
21 30.917486
22 30.643566
23 30.449997
24 30.401169
25 30.321357
26 30.228708
27 30.221076
28 30.192290
29 30.180554
30 30.051153
31 30.012406
32 29.981083
33 29.981044
34 29.524151
35 29.473457
36 29.293840
37 29.291028
38 29.016730
39 28.992691
40 28.691456
41 28.632849
42 28.538785
43 28.407633
44 28.264831
45 28.236571
46 28.228886
47 27.998928
48 27.902828
49 27.900828
50 27.899151
51 27.853971
52 27.827670
53 27.676126
54 27.664900
55 27.638336
56 27.586483
57 27.574689
58 27.496591
59 27.447814
60 27.443868
61 27.412683
62 27.410896
63 27.407368
64 27.405498
65 27.402935
66 27.347977
67 27.346902
68 27.329983
69 27.312742
70 27.312260
71 27.292851
72 27.193958
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #87 of 153
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #87 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.834 0.177 0.517 +24.22 4.05 0 2 33.55/ 33.55
2 5 0.567 0.276 0.187 +23.17 4.03 11 3 33.42/ 33.42
3 1 0.562 0.243 0.134 +22.86 4.13 12 2 33.95/ 33.95
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.217325 2
2 23.168407 3
3 22.863644 2
$$
SET #1 of 32 TRIAL #88 of 153
-----------------------------
Search Euler = 94.7 58.6 318.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8993
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2523 (4.48)
Highest Score (Z-score): 33.5547 (4.31)
Lowest Score (Z-score): -3.43797 (-3.95)
Finding symmetry equivalents...
Done
1158 unique interpolated peaks in FTF
Storing points...
Done
1158 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.200 0.746 0.082 33.6901 4.34
2 0.181 0.510 0.548 32.4014 4.06
3 0.179 0.514 0.551 32.3533 4.04
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.690085
2 32.401423
3 32.353288
4 32.330730
5 32.329444
6 32.310824
7 32.190887
8 32.185855
9 32.029002
10 31.997890
11 31.810657
12 31.723311
13 31.601484
14 31.515656
15 31.409573
16 31.303681
17 31.233901
18 31.101322
19 30.856139
20 30.721556
21 30.717727
22 30.681485
23 30.475452
24 30.467830
25 30.454097
26 30.423233
27 30.350741
28 30.304150
29 30.276125
30 30.268101
31 30.033898
32 30.022352
33 29.912105
34 29.838045
35 29.391886
36 29.363309
37 29.321760
38 29.316606
39 29.312801
40 29.278213
41 29.249098
42 29.241295
43 29.205685
44 29.048270
45 29.033895
46 28.998244
47 28.985300
48 28.943917
49 28.916607
50 28.911932
51 28.772841
52 28.550119
53 28.547228
54 28.430579
55 28.415447
56 28.367454
57 28.341508
58 28.284169
59 28.147245
60 28.100897
61 27.895748
62 27.868870
63 27.839947
64 27.823021
65 27.787383
66 27.551953
67 27.467304
68 27.453288
69 27.383418
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #88 of 153
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #88 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.200 0.746 0.082 +25.02 4.34 0 1 33.69/ 33.69
2 6 0.700 0.332 0.293 +24.00 4.04 11 2 32.31/ 32.33
3 10 0.244 0.971 0.484 +23.70 3.97 11 2 32.00/ 32.03
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.021716 1
2 23.997866 2
3 23.695744 2
$$
SET #1 of 32 TRIAL #89 of 153
-----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2648
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9605 (4.94)
Highest Score (Z-score): 32.0676 (3.87)
Lowest Score (Z-score): -6.98717 (-4.04)
Finding symmetry equivalents...
Done
937 unique interpolated peaks in FTF
Storing points...
Done
937 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 100 sites over 67.5% of top
100 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.904 0.680 0.033 32.1823 3.89
2 0.905 0.680 0.033 32.1664 3.89
3 0.834 0.186 0.175 31.8151 3.82
#SITES = 100: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.182346
2 32.166354
3 31.815099
4 31.388638
5 31.121051
6 30.887795
7 30.694229
8 30.546136
9 30.487163
10 30.201726
11 30.176103
12 30.174991
13 30.083806
14 29.934012
15 29.609190
16 29.608236
17 29.575391
18 29.075596
19 29.019882
20 29.010132
21 29.009482
22 28.957368
23 28.876461
24 28.718280
25 28.697449
26 28.654276
27 28.620779
28 28.606933
29 28.546679
30 28.327801
31 28.325530
32 28.229083
33 28.212201
34 28.168944
35 28.167781
36 28.064882
37 28.059896
38 27.883912
39 27.854079
40 27.840984
41 27.817860
42 27.759031
43 27.722494
44 27.706387
45 27.701520
46 27.693690
47 27.666003
48 27.625646
49 27.615827
50 27.599845
51 27.540647
52 27.321490
53 27.311917
54 27.296314
55 27.249140
56 27.180033
57 27.142935
58 27.139472
59 27.133161
60 27.123102
61 26.969959
62 26.938459
63 26.891751
64 26.890069
65 26.889822
66 26.855869
67 26.835505
68 26.829800
69 26.729772
70 26.727879
71 26.715226
72 26.657622
73 26.646709
74 26.642734
75 26.626929
76 26.614884
77 26.608725
78 26.602228
79 26.589725
80 26.521674
81 26.477360
82 26.468307
83 26.453080
84 26.421809
85 26.421400
86 26.415155
87 26.404114
88 26.399710
89 26.377951
90 26.361911
91 26.316298
92 26.198644
93 26.192053
94 26.189343
95 26.182558
96 26.160576
97 26.159764
98 26.006549
99 25.991462
100 25.981164
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #89 of 153
0% 100%
|==| DONE
Top 100 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #89 of 153
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.904 0.680 0.033 +23.17 3.89 0 2 32.18/ 32.18
2 3 0.834 0.186 0.175 +22.90 3.82 11 2 31.82/ 31.82
3 5 0.884 0.283 0.288 +22.66 3.68 12 1 31.12/ 31.12
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.168941 2
2 22.904135 2
3 22.661018 1
$$
SET #1 of 32 TRIAL #90 of 153
-----------------------------
Search Euler = 44.3 163.9 284.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3903
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5169 (5.01)
Highest Score (Z-score): 34.2592 (4.14)
Lowest Score (Z-score): -6.96028 (-4.09)
Finding symmetry equivalents...
Done
910 unique interpolated peaks in FTF
Storing points...
Done
910 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 90 sites over 67.5% of top
90 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.634 0.292 0.131 34.4108 4.17
2 0.634 0.292 0.131 34.3777 4.16
3 0.097 0.117 0.532 34.0779 4.10
#SITES = 90: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.410833
2 34.377728
3 34.077890
4 34.022770
5 33.595796
6 33.101529
7 32.899579
8 32.897141
9 32.896122
10 32.761049
11 32.662502
12 32.658396
13 32.641774
14 32.618446
15 32.586929
16 32.400466
17 32.398322
18 32.338238
19 32.206518
20 32.092189
21 32.013158
22 31.874165
23 31.838921
24 31.812717
25 31.674682
26 31.545875
27 31.545331
28 31.423955
29 31.405758
30 31.259997
31 31.244498
32 30.987163
33 30.966734
34 30.480999
35 30.466996
36 30.206061
37 30.159312
38 30.049903
39 30.049295
40 30.046362
41 30.033562
42 29.527201
43 29.178427
44 29.173682
45 29.012945
46 29.000024
47 28.946688
48 28.904959
49 28.895351
50 28.861430
51 28.840745
52 28.795951
53 28.757979
54 28.753075
55 28.717981
56 28.667385
57 28.575579
58 28.556468
59 28.542246
60 28.539602
61 28.438173
62 28.434208
63 28.432348
64 28.431330
65 28.416105
66 28.415779
67 28.405459
68 28.405393
69 28.393371
70 28.390227
71 28.389858
72 28.356976
73 28.341307
74 28.325467
75 28.265644
76 28.153601
77 28.065859
78 28.041921
79 27.964917
80 27.877773
81 27.863017
82 27.858842
83 27.837554
84 27.836292
85 27.751602
86 27.743084
87 27.742876
88 27.734047
89 27.710304
90 27.680218
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #90 of 153
0% 100%
|==| DONE
Top 90 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #90 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.867 0.277 0.160 +23.60 4.09 0 2 34.02/ 34.02
2 6 0.865 0.622 0.006 +23.04 3.91 9 2 33.10/ 33.10
3 14 0.539 0.409 0.999 +22.76 3.81 10 3 32.62/ 32.66
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.595655 2
2 23.036444 2
3 22.758903 3
$$
SET #1 of 32 TRIAL #91 of 153
-----------------------------
Search Euler = 341.4 14.4 78.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4289
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7992 (5.13)
Highest Score (Z-score): 35.6103 (4.44)
Lowest Score (Z-score): -8.64377 (-4.18)
Finding symmetry equivalents...
Done
807 unique interpolated peaks in FTF
Storing points...
Done
807 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.663 0.821 0.426 35.7294 4.47
2 0.408 0.954 0.070 33.8475 4.10
3 0.408 0.953 0.070 33.8448 4.10
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.729377
2 33.847496
3 33.844795
4 32.651082
5 32.536234
6 32.525854
7 32.467409
8 32.459198
9 32.431439
10 32.153056
11 31.976482
12 31.948281
13 31.724944
14 31.435639
15 31.343364
16 31.342811
17 31.324931
18 31.314159
19 31.222686
20 30.982871
21 30.942314
22 30.735074
23 30.678512
24 30.618768
25 30.595647
26 30.582134
27 30.521695
28 30.515687
29 30.310493
30 30.243825
31 30.230161
32 30.130121
33 30.046446
34 29.764706
35 29.729161
36 29.652396
37 29.634294
38 29.621559
39 29.578483
40 29.223737
41 28.823272
42 28.811625
43 28.657665
44 28.572972
45 28.417600
46 28.309565
47 28.307633
48 28.296552
49 28.293978
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #91 of 153
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #91 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.663 0.821 0.426 +25.42 4.47 0 1 35.73/ 35.73
2 7 0.364 0.323 0.956 +23.31 3.83 13 1 32.47/ 32.47
3 5 0.708 0.338 0.285 +22.10 3.85 11 2 32.54/ 32.54
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.420753 1
2 23.311623 1
3 22.101160 2
$$
SET #1 of 32 TRIAL #92 of 153
-----------------------------
Search Euler = 144.4 28.0 104.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3645
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1951 (4.69)
Highest Score (Z-score): 35.4013 (4.73)
Lowest Score (Z-score): -8.14612 (-4.55)
Finding symmetry equivalents...
Done
1026 unique interpolated peaks in FTF
Storing points...
Done
1026 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.304 0.466 0.918 35.4476 4.74
2 0.570 0.446 0.004 31.1764 3.83
3 0.828 0.971 0.419 30.8388 3.76
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.447567
2 31.176380
3 30.838786
4 30.832885
5 29.206017
6 29.203659
7 29.167550
8 29.079991
9 28.941812
10 28.817147
11 28.812624
12 28.646400
13 28.622733
14 28.396485
15 28.362035
16 28.346201
17 28.302604
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #92 of 153
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #92 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.304 0.466 0.918 +27.06 4.74 0 1 35.45/ 35.45
2 3 0.828 0.971 0.419 +22.57 3.76 14 2 30.84/ 30.84
3 2 0.570 0.446 0.004 +22.48 3.83 6 1 31.18/ 31.18
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.064429 1
2 22.566829 2
3 22.480643 1
$$
SET #1 of 32 TRIAL #93 of 153
-----------------------------
Search Euler = 264.5 170.2 301.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7001
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2842 (4.77)
Highest Score (Z-score): 35.1009 (4.58)
Lowest Score (Z-score): -5.6412 (-3.97)
Finding symmetry equivalents...
Done
1023 unique interpolated peaks in FTF
Storing points...
Done
1023 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.393 0.905 0.963 35.1724 4.59
2 0.392 0.904 0.964 35.1611 4.59
3 0.406 0.919 0.966 34.5369 4.46
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.172420
2 35.161082
3 34.536864
4 34.343284
5 33.557311
6 33.554944
7 32.839535
8 32.826302
9 32.188934
10 32.188854
11 32.089513
12 31.925778
13 31.922320
14 31.901350
15 31.854462
16 31.683222
17 31.492965
18 31.114826
19 30.137966
20 30.012352
21 29.260319
22 29.249688
23 29.242639
24 29.238141
25 29.231264
26 29.100209
27 29.065362
28 28.865462
29 28.858835
30 28.631772
31 28.523257
32 28.331615
33 28.309410
34 28.243538
35 28.152792
36 28.150460
37 28.116486
38 28.078425
39 28.067066
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #93 of 153
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #93 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.374 0.888 0.966 +24.52 4.42 0 4 34.34/ 35.17
2 6 0.562 0.945 0.196 +24.41 4.25 7 2 33.55/ 33.56
3 8 0.371 0.422 0.971 +24.14 4.10 10 2 32.83/ 32.84
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.521103 4
2 24.408012 2
3 24.144647 2
$$
SET #1 of 32 TRIAL #94 of 153
-----------------------------
Search Euler = 267.9 69.8 299.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7811
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4124 (5.00)
Highest Score (Z-score): 33.3358 (4.18)
Lowest Score (Z-score): -13.3567 (-5.15)
Finding symmetry equivalents...
Done
904 unique interpolated peaks in FTF
Storing points...
Done
904 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.092 0.958 0.295 33.3811 4.19
2 0.367 0.057 0.341 31.9835 3.91
3 0.368 0.058 0.341 31.9570 3.91
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.381096
2 31.983501
3 31.956976
4 31.594785
5 31.590552
6 31.463452
7 31.407726
8 31.139973
9 31.131453
10 31.127930
11 30.858773
12 30.732421
13 30.719219
14 30.683668
15 30.674999
16 30.655026
17 30.570707
18 30.329451
19 29.965427
20 29.934696
21 29.710844
22 29.565392
23 29.514343
24 29.485614
25 29.414566
26 29.410646
27 29.309910
28 29.219324
29 29.198279
30 29.169441
31 29.112109
32 29.109184
33 29.099478
34 28.802976
35 28.770971
36 28.727574
37 28.663855
38 28.449661
39 28.413501
40 28.312976
41 28.160781
42 28.105378
43 28.037086
44 28.003528
45 27.995972
46 27.991089
47 27.860415
48 27.860366
49 27.844876
50 27.714576
51 27.664374
52 27.598614
53 27.545715
54 27.502363
55 27.383215
56 27.363507
57 27.331975
58 27.289273
59 27.281000
60 27.278830
61 27.275234
62 27.235928
63 27.217802
64 27.211083
65 27.210961
66 27.074818
67 27.025648
68 26.901762
69 26.892375
70 26.863754
71 26.851966
72 26.826774
73 26.804005
74 26.719493
75 26.686876
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #94 of 153
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #94 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.092 0.958 0.295 +24.62 4.19 0 1 33.38/ 33.38
2 5 0.124 0.739 0.126 +22.53 3.83 6 4 31.59/ 31.59
3 6 0.880 0.296 0.847 +22.36 3.81 15 1 31.46/ 31.46
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.623394 1
2 22.534173 4
3 22.358146 1
$$
SET #1 of 32 TRIAL #95 of 153
-----------------------------
Search Euler = 145.6 2.6 255.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7213
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6048 (5.32)
Highest Score (Z-score): 32.9122 (4.00)
Lowest Score (Z-score): -12.5691 (-4.54)
Finding symmetry equivalents...
Done
820 unique interpolated peaks in FTF
Storing points...
Done
820 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.852 0.963 0.577 33.1797 4.05
2 0.851 0.962 0.578 33.1771 4.05
3 0.853 0.963 0.577 33.1601 4.05
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.179718
2 33.177061
3 33.160122
4 32.411958
5 32.393250
6 31.380681
7 29.857493
8 29.812878
9 29.672458
10 29.426251
11 29.011656
12 28.910061
13 28.759703
14 28.662730
15 28.530797
16 28.510737
17 28.077972
18 28.051939
19 28.048609
20 28.015968
21 28.007961
22 27.816406
23 27.788588
24 27.645656
25 27.635489
26 27.425932
27 27.393960
28 27.208179
29 27.126373
30 27.124821
31 26.886155
32 26.883806
33 26.782996
34 26.740185
35 26.700015
36 26.682464
37 26.622236
38 26.617094
39 26.610335
40 26.608770
41 26.561904
42 26.542828
43 26.514066
44 26.438847
45 26.360803
46 26.337391
47 26.272259
48 26.179083
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #95 of 153
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #95 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.252 0.061 0.990 +21.76 3.71 0 1 31.38/ 31.38
2 12 0.713 0.005 0.091 +21.31 3.25 10 1 28.91/ 28.91
3 4 0.781 0.056 0.464 +21.13 3.91 16 2 32.41/ 32.41
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.760122 1
2 21.306421 1
3 21.134953 2
$$
SET #1 of 32 TRIAL #96 of 153
-----------------------------
Search Euler = 16.9 162.8 267.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3726
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7856 (4.98)
Highest Score (Z-score): 32.6932 (4.00)
Lowest Score (Z-score): -5.79749 (-3.73)
Finding symmetry equivalents...
Done
910 unique interpolated peaks in FTF
Storing points...
Done
910 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.635 0.064 0.074 32.8937 4.04
2 0.636 0.066 0.075 32.8853 4.04
3 0.223 0.658 0.017 32.4578 3.95
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.893689
2 32.885283
3 32.457826
4 32.457705
5 32.049923
6 32.027772
7 31.358971
8 30.693150
9 30.662272
10 30.279969
11 30.156292
12 30.143611
13 30.033237
14 30.030801
15 29.956180
16 29.944668
17 29.928460
18 29.467339
19 29.423801
20 29.265264
21 29.250161
22 29.248221
23 29.119210
24 29.070818
25 29.029531
26 28.946281
27 28.936070
28 28.894249
29 28.827915
30 28.522609
31 28.307312
32 28.163395
33 27.945037
34 27.909279
35 27.849434
36 27.832502
37 27.778706
38 27.777765
39 27.777547
40 27.770458
41 27.761259
42 27.700274
43 27.665410
44 27.594954
45 27.412431
46 27.404650
47 27.356146
48 27.351476
49 27.351026
50 27.340372
51 27.337229
52 27.321334
53 27.309557
54 27.302922
55 27.302050
56 27.291927
57 27.285202
58 27.273832
59 27.272944
60 27.271417
61 27.268497
62 27.248374
63 27.246149
64 27.222190
65 27.217961
66 27.192133
67 27.177842
68 27.156717
69 27.141009
70 27.061703
71 27.055973
72 27.046538
73 27.046349
74 27.038397
75 26.947059
76 26.876569
77 26.764638
78 26.754493
79 26.746095
80 26.736525
81 26.735647
82 26.680469
83 26.673660
84 26.622440
85 26.619226
86 26.546583
87 26.437776
88 26.436351
89 26.387525
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #96 of 153
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #96 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.877 0.967 0.414 +22.89 3.87 0 2 32.03/ 32.05
2 3 0.223 0.658 0.017 +22.31 3.95 14 2 32.46/ 32.46
3 1 0.635 0.064 0.074 +21.76 4.04 11 2 32.89/ 32.89
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.887566 2
2 22.305009 2
3 21.762783 2
$$
SET #1 of 32 TRIAL #97 of 153
-----------------------------
Search Euler = 110.1 98.9 177.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2013
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5509 (5.06)
Highest Score (Z-score): 31.5078 (3.95)
Lowest Score (Z-score): -9.52705 (-4.17)
Finding symmetry equivalents...
Done
869 unique interpolated peaks in FTF
Storing points...
Done
869 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 115 sites over 67.5% of top
115 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.148 0.880 0.710 31.6797 3.98
2 0.070 0.852 0.195 31.6730 3.98
3 0.070 0.852 0.195 31.6447 3.97
#SITES = 115: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.679652
2 31.673038
3 31.644716
4 30.702766
5 30.688672
6 30.525154
7 30.107596
8 30.047829
9 29.505196
10 29.469128
11 29.386228
12 28.794092
13 28.707799
14 28.357835
15 28.176984
16 28.144604
17 28.034301
18 28.028089
19 28.004860
20 27.954560
21 27.927043
22 27.828858
23 27.814136
24 27.806258
25 27.792525
26 27.716151
27 27.710907
28 27.682102
29 27.679451
30 27.657318
31 27.649075
32 27.608454
33 27.397654
34 27.269451
35 27.191996
36 27.130427
37 27.096872
38 26.994696
39 26.950903
40 26.919895
41 26.866048
42 26.860533
43 26.726738
44 26.654008
45 26.627298
46 26.604204
47 26.592591
48 26.581199
49 26.580955
50 26.573722
51 26.533834
52 26.528500
53 26.511207
54 26.509308
55 26.475520
56 26.468907
57 26.465006
58 26.439315
59 26.431872
60 26.405667
61 26.365556
62 26.334079
63 26.326375
64 26.319956
65 26.317936
66 26.312341
67 26.304907
68 26.288448
69 26.280090
70 26.269181
71 26.268784
72 26.257290
73 26.214279
74 26.131870
75 26.069409
76 26.065705
77 26.028217
78 26.009183
79 26.004930
80 25.993918
81 25.988335
82 25.969759
83 25.962753
84 25.959317
85 25.953497
86 25.946009
87 25.927395
88 25.916768
89 25.907502
90 25.892958
91 25.866077
92 25.829969
93 25.822090
94 25.793520
95 25.768918
96 25.694955
97 25.683653
98 25.633981
99 25.628868
100 25.553107
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #97 of 153
0% 100%
|==| DONE
Top 115 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #97 of 153
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.148 0.880 0.710 +22.83 3.98 0 1 31.68/ 31.68
2 2 0.070 0.852 0.195 +22.19 3.98 13 2 31.67/ 31.67
3 8 0.407 0.869 0.989 +21.37 3.66 9 3 30.05/ 30.11
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.834406 1
2 22.189587 2
3 21.374756 3
$$
SET #1 of 32 TRIAL #98 of 153
-----------------------------
Search Euler = 23.8 166.9 253.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0545
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7693 (5.07)
Highest Score (Z-score): 35.1524 (4.41)
Lowest Score (Z-score): -7.74325 (-4.04)
Finding symmetry equivalents...
Done
848 unique interpolated peaks in FTF
Storing points...
Done
848 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.896 0.804 0.115 35.2121 4.43
2 0.104 0.114 0.536 34.9987 4.38
3 0.889 0.631 0.012 34.2261 4.23
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.212076
2 34.998721
3 34.226084
4 34.176405
5 33.175562
6 32.794630
7 32.779291
8 32.152623
9 32.127546
10 32.074988
11 31.707738
12 31.682187
13 31.553985
14 31.516115
15 31.491810
16 31.258536
17 31.009185
18 30.664587
19 30.626470
20 30.434193
21 29.982837
22 29.893876
23 29.881589
24 29.773280
25 29.749721
26 29.717394
27 29.689457
28 29.671075
29 29.415154
30 29.392994
31 29.173250
32 29.064856
33 29.015755
34 28.862420
35 28.786912
36 28.786101
37 28.781181
38 28.745771
39 28.611951
40 28.561226
41 28.556561
42 28.555268
43 28.552463
44 28.491672
45 28.451937
46 28.423255
47 28.240698
48 28.239027
49 28.125536
50 28.043493
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #98 of 153
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #98 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.896 0.804 0.115 +25.42 4.43 0 1 35.21/ 35.21
2 3 0.889 0.631 0.012 +23.93 4.23 4 2 34.23/ 34.23
3 2 0.104 0.114 0.536 +23.38 4.38 11 1 35.00/ 35.00
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.421363 1
2 23.925221 2
3 23.376228 1
$$
SET #1 of 32 TRIAL #99 of 153
-----------------------------
Search Euler = 58.8 106.4 336.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0721
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7228 (4.91)
Highest Score (Z-score): 31.2096 (3.77)
Lowest Score (Z-score): -7.6235 (-4.15)
Finding symmetry equivalents...
Done
892 unique interpolated peaks in FTF
Storing points...
Done
892 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 118 sites over 67.5% of top
118 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.422 0.739 0.051 31.3829 3.80
2 0.423 0.740 0.052 31.3808 3.80
3 0.854 0.212 0.176 30.6791 3.66
#SITES = 118: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.382894
2 31.380767
3 30.679130
4 30.637783
5 29.854672
6 29.825421
7 29.665786
8 29.587474
9 29.561930
10 29.453866
11 29.251033
12 29.250363
13 29.248689
14 29.120615
15 29.012686
16 28.986354
17 28.974492
18 28.851924
19 28.846830
20 28.772426
21 28.734430
22 28.655891
23 28.634213
24 28.629888
25 28.614218
26 28.602510
27 28.571565
28 28.280985
29 28.046565
30 28.030011
31 28.029223
32 27.861747
33 27.854983
34 27.829686
35 27.795685
36 27.710662
37 27.705444
38 27.692163
39 27.688752
40 27.676618
41 27.643791
42 27.633969
43 27.629452
44 27.570834
45 27.567861
46 27.559523
47 27.551847
48 27.542205
49 27.525744
50 27.500796
51 27.459634
52 27.360798
53 27.343877
54 27.321935
55 27.312268
56 27.285904
57 27.280799
58 27.246344
59 27.228539
60 27.110878
61 27.089092
62 27.086402
63 27.058878
64 26.989435
65 26.974782
66 26.879851
67 26.824386
68 26.734747
69 26.729396
70 26.567049
71 26.533750
72 26.444834
73 26.326523
74 26.309507
75 26.291129
76 26.290116
77 26.279835
78 26.239698
79 26.094333
80 26.083281
81 26.071735
82 26.018208
83 25.963193
84 25.954386
85 25.929028
86 25.919795
87 25.874660
88 25.863082
89 25.822838
90 25.809304
91 25.772235
92 25.771665
93 25.736612
94 25.697697
95 25.677168
96 25.635569
97 25.634891
98 25.621841
99 25.609247
100 25.606808
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #99 of 153
0% 100%
|==| DONE
Top 118 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #99 of 153
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.423 0.740 0.052 +22.29 3.80 0 2 31.38/ 31.38
2 4 0.853 0.211 0.176 +21.74 3.65 9 2 30.64/ 30.68
3 10 0.637 0.161 0.073 +20.25 3.41 8 2 29.45/ 29.45
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.287077 2
2 21.740285 2
3 20.252905 2
$$
SET #1 of 32 TRIAL #100 of 153
------------------------------
Search Euler = 164.1 177.3 30.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4867
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7185 (5.36)
Highest Score (Z-score): 34.249 (4.20)
Lowest Score (Z-score): -10.9503 (-4.23)
Finding symmetry equivalents...
Done
761 unique interpolated peaks in FTF
Storing points...
Done
761 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.112 0.795 0.116 34.4222 4.24
2 0.125 0.112 0.538 32.6220 3.90
3 0.810 0.153 0.002 31.6746 3.72
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.422171
2 32.621999
3 31.674561
4 31.665783
5 31.327865
6 31.101258
7 31.095375
8 31.079928
9 31.034706
10 30.747696
11 30.741833
12 30.574853
13 30.519964
14 30.383481
15 30.334178
16 30.245126
17 30.239110
18 30.093346
19 29.891839
20 29.554847
21 29.501431
22 29.495606
23 29.453989
24 29.404262
25 29.380778
26 29.341908
27 29.325485
28 29.290921
29 29.232159
30 29.211077
31 29.015992
32 28.994011
33 28.863576
34 28.828860
35 28.827404
36 28.794907
37 28.717160
38 28.648692
39 28.570615
40 28.442761
41 28.437937
42 28.307793
43 28.303395
44 28.296606
45 28.282548
46 28.258714
47 28.247602
48 28.193901
49 28.188496
50 28.179650
51 28.083629
52 27.886290
53 27.793304
54 27.761829
55 27.754382
56 27.536593
57 27.524384
58 27.516132
59 27.506214
60 27.503164
61 27.466534
62 27.451511
63 27.427917
64 27.403458
65 27.368768
66 27.091744
67 27.070011
68 27.068799
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #100 of 153
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #100 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.112 0.795 0.116 +22.29 4.24 0 1 34.42/ 34.42
2 3 0.810 0.153 0.002 +21.96 3.72 11 2 31.67/ 31.67
3 2 0.125 0.112 0.538 +21.24 3.90 12 1 32.62/ 32.62
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.293828 1
2 21.957263 2
3 21.235551 1
$$
SET #1 of 32 TRIAL #101 of 153
------------------------------
Search Euler = 273.4 110.7 118.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4382
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7098 (4.74)
Highest Score (Z-score): 32.8671 (4.04)
Lowest Score (Z-score): -6.28648 (-4.22)
Finding symmetry equivalents...
Done
996 unique interpolated peaks in FTF
Storing points...
Done
996 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.748 0.863 0.989 32.8906 4.05
2 0.500 0.061 0.036 32.1961 3.90
3 0.506 0.616 0.983 32.0334 3.87
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.890553
2 32.196103
3 32.033418
4 31.662908
5 31.659540
6 31.139355
7 31.138774
8 31.045310
9 30.686969
10 30.294401
11 30.116221
12 30.111224
13 30.000110
14 29.951270
15 29.892848
16 29.889495
17 29.849653
18 29.748690
19 29.729573
20 29.669078
21 29.480018
22 29.415051
23 29.349034
24 29.256057
25 29.202464
26 29.189378
27 29.052171
28 29.028090
29 28.996164
30 28.923250
31 28.880491
32 28.831273
33 28.819613
34 28.816725
35 28.642536
36 28.637036
37 28.595328
38 28.469981
39 28.462292
40 28.427260
41 28.405761
42 28.376089
43 28.350542
44 28.160868
45 28.137595
46 28.081438
47 28.080199
48 28.058209
49 28.012382
50 27.988933
51 27.926544
52 27.816906
53 27.741868
54 27.741062
55 27.732710
56 27.677695
57 27.613772
58 27.602107
59 27.595880
60 27.574992
61 27.558769
62 27.545641
63 27.513331
64 27.462363
65 27.447158
66 27.389313
67 27.351468
68 27.309985
69 27.144840
70 27.096167
71 27.047663
72 27.009029
73 26.925230
74 26.869705
75 26.845038
76 26.837368
77 26.795567
78 26.756947
79 26.671137
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #101 of 153
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #101 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.748 0.863 0.989 +23.19 4.05 0 1 32.89/ 32.89
2 3 0.506 0.616 0.983 +22.82 3.87 5 1 32.03/ 32.03
3 2 0.500 0.061 0.036 +22.70 3.90 8 1 32.20/ 32.20
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.192632 1
2 22.821402 1
3 22.695512 1
$$
SET #1 of 32 TRIAL #102 of 153
------------------------------
Search Euler = 293.6 5.7 299.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0629
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1177 (4.53)
Highest Score (Z-score): 34.2079 (4.44)
Lowest Score (Z-score): -5.74416 (-4.39)
Finding symmetry equivalents...
Done
965 unique interpolated peaks in FTF
Storing points...
Done
965 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.626 0.169 0.074 34.3404 4.46
2 0.308 0.060 0.172 33.0815 4.19
3 0.309 0.061 0.172 33.0722 4.18
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.340382
2 33.081492
3 33.072242
4 32.397126
5 31.996641
6 31.737979
7 31.724521
8 31.099167
9 31.080739
10 31.062547
11 30.683789
12 30.672293
13 30.544411
14 30.509073
15 30.333631
16 30.327907
17 30.230595
18 29.996848
19 29.664518
20 29.613046
21 29.573881
22 29.529005
23 29.320134
24 29.246636
25 29.129048
26 29.066105
27 28.982888
28 28.946909
29 28.912524
30 28.854986
31 28.315039
32 28.311726
33 28.034503
34 28.025567
35 27.981480
36 27.889276
37 27.877458
38 27.789806
39 27.777730
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #102 of 153
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #102 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.308 0.060 0.172 +24.97 4.19 0 2 33.08/ 33.08
2 1 0.626 0.169 0.074 +24.74 4.46 7 1 34.34/ 34.34
3 4 0.882 0.557 0.953 +23.40 4.04 10 1 32.40/ 32.40
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.973517 2
2 24.739822 1
3 23.403998 1
$$
SET #1 of 32 TRIAL #103 of 153
------------------------------
Search Euler = 317.0 177.1 190.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1615
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3844 (5.30)
Highest Score (Z-score): 35.5464 (4.56)
Lowest Score (Z-score): -8.76387 (-3.80)
Finding symmetry equivalents...
Done
731 unique interpolated peaks in FTF
Storing points...
Done
731 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.116 0.114 0.532 35.7245 4.59
2 0.120 0.800 0.125 34.0113 4.27
3 0.866 0.615 0.003 32.9116 4.06
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.724525
2 34.011255
3 32.911566
4 32.204934
5 31.717990
6 31.428262
7 30.778155
8 30.705656
9 30.682584
10 30.577264
11 30.542431
12 30.512406
13 30.505201
14 30.500941
15 30.382614
16 30.296783
17 30.186251
18 30.167481
19 29.822861
20 29.778122
21 29.683217
22 29.616252
23 29.254532
24 29.242077
25 29.200126
26 28.878071
27 28.700951
28 28.672383
29 28.653726
30 28.615761
31 28.571995
32 28.279182
33 28.176432
34 28.174899
35 28.161862
36 28.101326
37 28.094344
38 28.027936
39 28.000950
40 27.995089
41 27.982727
42 27.981018
43 27.876897
44 27.852001
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #103 of 153
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #103 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.116 0.114 0.532 +24.61 4.59 0 1 35.72/ 35.72
2 5 0.624 0.260 0.100 +22.49 3.83 16 2 31.72/ 31.72
3 3 0.866 0.615 0.003 +22.45 4.06 14 2 32.91/ 32.91
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.610668 1
2 22.493578 2
3 22.449982 2
$$
SET #1 of 32 TRIAL #104 of 153
------------------------------
Search Euler = 245.4 84.2 354.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8002
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0689 (5.18)
Highest Score (Z-score): 34.6175 (4.36)
Lowest Score (Z-score): -6.99893 (-3.68)
Finding symmetry equivalents...
Done
737 unique interpolated peaks in FTF
Storing points...
Done
737 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.634 0.031 0.082 34.7706 4.39
2 0.634 0.031 0.082 34.7419 4.38
3 0.395 0.858 0.994 32.8920 4.02
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.770586
2 34.741917
3 32.892032
4 32.865961
5 32.200789
6 32.092085
7 31.703104
8 31.532942
9 31.247874
10 31.237195
11 31.109451
12 30.752117
13 30.697610
14 30.483977
15 30.313971
16 30.305834
17 30.256231
18 30.037961
19 29.865950
20 29.638509
21 29.617277
22 29.615999
23 29.486203
24 29.245682
25 29.224491
26 29.184784
27 29.154173
28 29.071341
29 28.820098
30 28.698382
31 28.676236
32 28.662545
33 28.634173
34 28.582293
35 28.576755
36 28.442291
37 28.227327
38 28.212230
39 28.125854
40 28.116590
41 28.109462
42 28.105665
43 27.894837
44 27.685682
45 27.567217
46 27.547049
47 27.546406
48 27.533974
49 27.469365
50 27.426336
51 27.424130
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #104 of 153
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #104 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.634 0.031 0.082 +26.97 4.39 0 2 34.77/ 34.77
2 3 0.395 0.858 0.994 +23.08 4.02 4 2 32.89/ 32.89
3 5 0.337 0.246 0.193 +23.08 3.89 10 2 32.20/ 32.20
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.968564 2
2 23.083040 2
3 23.082676 2
$$
SET #1 of 32 TRIAL #105 of 153
------------------------------
Search Euler = 23.5 171.1 265.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9766
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2413 (5.06)
Highest Score (Z-score): 33.429 (4.19)
Lowest Score (Z-score): -7.05256 (-3.81)
Finding symmetry equivalents...
Done
807 unique interpolated peaks in FTF
Storing points...
Done
807 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.093 0.112 0.525 33.5120 4.21
2 0.092 0.111 0.526 33.4960 4.20
3 0.857 0.610 0.009 32.1047 3.93
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.511973
2 33.496003
3 32.104739
4 32.030155
5 31.995060
6 31.581507
7 30.720122
8 30.503254
9 30.330853
10 30.104968
11 30.070030
12 30.031722
13 29.988361
14 29.958720
15 29.840043
16 29.472779
17 29.462576
18 29.455449
19 29.384621
20 29.380922
21 28.996793
22 28.992926
23 28.975196
24 28.971071
25 28.956686
26 28.934957
27 28.907252
28 28.860305
29 28.808170
30 28.800558
31 28.774415
32 28.773034
33 28.670994
34 28.666572
35 28.661946
36 28.607584
37 28.455691
38 28.370793
39 28.370406
40 28.145685
41 27.897603
42 27.892797
43 27.725660
44 27.701662
45 27.694974
46 27.502439
47 27.195534
48 27.065663
49 26.924654
50 26.815333
51 26.799958
52 26.798888
53 26.777257
54 26.744399
55 26.740814
56 26.737785
57 26.735474
58 26.734302
59 26.659756
60 26.646023
61 26.633928
62 26.632309
63 26.627220
64 26.622204
65 26.612909
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #105 of 153
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #105 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.857 0.610 0.009 +22.79 3.93 0 2 32.10/ 32.10
2 4 0.327 0.617 0.002 +22.51 3.91 10 1 32.03/ 32.03
3 5 0.551 0.412 0.999 +22.28 3.91 6 1 32.00/ 32.00
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.786494 2
2 22.510879 1
3 22.275447 1
$$
SET #1 of 32 TRIAL #106 of 153
------------------------------
Search Euler = 83.7 50.2 314.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4939
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6807 (4.59)
Highest Score (Z-score): 36.9081 (5.06)
Lowest Score (Z-score): -5.84843 (-4.25)
Finding symmetry equivalents...
Done
1017 unique interpolated peaks in FTF
Storing points...
Done
1017 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.466 0.060 0.049 37.0167 5.08
2 0.944 0.335 0.238 34.7854 4.60
3 0.682 0.485 0.015 34.5711 4.55
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.016659
2 34.785395
3 34.571099
4 34.545600
5 33.776896
6 32.353345
7 32.097300
8 32.084347
9 31.771997
10 31.377557
11 31.302107
12 31.292448
13 31.238706
14 31.231123
15 31.125069
16 30.768687
17 30.752573
18 30.729674
19 30.484727
20 30.306473
21 30.289026
22 30.119698
23 29.893168
24 29.890799
25 29.880965
26 29.841488
27 29.585814
28 29.464424
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #106 of 153
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #106 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.466 0.060 0.049 +28.07 5.08 0 1 37.02/ 37.02
2 2 0.944 0.335 0.238 +26.37 4.60 9 1 34.79/ 34.79
3 4 0.681 0.485 0.015 +25.26 4.55 8 3 34.55/ 34.57
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.065249 1
2 26.370153 1
3 25.262828 3
$$
SET #1 of 32 TRIAL #107 of 153
------------------------------
Search Euler = 79.7 50.2 324.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3568
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4933 (4.59)
Highest Score (Z-score): 34.7246 (4.63)
Lowest Score (Z-score): -7.35776 (-4.55)
Finding symmetry equivalents...
Done
1085 unique interpolated peaks in FTF
Storing points...
Done
1085 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.677 0.482 0.013 34.9225 4.67
2 0.678 0.482 0.013 34.8984 4.67
3 0.475 0.056 0.038 34.1771 4.51
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.922534
2 34.898399
3 34.177079
4 34.114093
5 33.831247
6 33.693133
7 32.910439
8 32.568108
9 32.537316
10 32.534362
11 31.790854
12 31.490376
13 30.493696
14 30.452970
15 30.282813
16 30.211340
17 30.196156
18 30.175755
19 29.909300
20 29.327965
21 28.999906
22 28.900200
23 28.846315
24 28.836260
25 28.683184
26 28.518629
27 28.489658
28 28.439484
29 28.151814
30 28.061536
31 28.059835
32 28.048238
33 28.046805
34 28.035809
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #107 of 153
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #107 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.677 0.482 0.013 +25.82 4.67 0 2 34.92/ 34.92
2 6 0.956 0.343 0.235 +25.52 4.40 10 1 33.69/ 33.69
3 5 0.729 0.270 0.078 +25.43 4.43 6 1 33.83/ 33.83
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.817475 2
2 25.520074 1
3 25.430294 1
$$
SET #1 of 32 TRIAL #108 of 153
------------------------------
Search Euler = 191.0 166.5 255.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4691
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6785 (4.90)
Highest Score (Z-score): 31.6288 (3.87)
Lowest Score (Z-score): -8.90243 (-4.41)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.462 0.197 0.064 31.7708 3.90
2 0.462 0.198 0.066 31.7624 3.90
3 0.957 0.738 0.513 31.3931 3.82
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.770830
2 31.762430
3 31.393053
4 30.879540
5 30.701572
6 30.696653
7 30.537269
8 30.375039
9 30.370560
10 30.331083
11 30.178560
12 30.157813
13 30.151347
14 29.986011
15 29.667920
16 29.637266
17 29.618468
18 29.414265
19 29.244580
20 29.111173
21 29.096981
22 28.918942
23 28.864624
24 28.842657
25 28.816996
26 28.757681
27 28.746154
28 28.714810
29 28.508760
30 28.484563
31 28.392079
32 28.245342
33 28.062593
34 28.008962
35 27.977308
36 27.899909
37 27.747827
38 27.736763
39 27.702957
40 27.691125
41 27.688264
42 27.666843
43 27.664486
44 27.387691
45 27.364592
46 27.362420
47 27.362125
48 27.349910
49 27.301410
50 27.293855
51 27.197238
52 27.163946
53 27.124866
54 27.109325
55 27.108559
56 27.035563
57 27.025397
58 26.985078
59 26.835279
60 26.832272
61 26.820320
62 26.679313
63 26.666346
64 26.642910
65 26.632037
66 26.597220
67 26.590487
68 26.589502
69 26.571249
70 26.525791
71 26.464201
72 26.435818
73 26.381818
74 26.378269
75 26.347260
76 26.339744
77 26.327545
78 26.317182
79 26.297753
80 26.293920
81 26.271822
82 26.267861
83 26.199834
84 26.194064
85 26.179444
86 26.129014
87 26.065901
88 26.018746
89 26.000069
90 25.909827
91 25.908261
92 25.902422
93 25.895146
94 25.891601
95 25.887120
96 25.875234
97 25.840685
98 25.838214
99 25.838059
100 25.809320
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #108 of 153
0% 100%
|==| DONE
Top 109 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #108 of 153
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 68 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.957 0.738 0.513 +22.14 3.82 0 1 31.39/ 31.39
2 4 0.446 0.241 0.017 +21.86 3.72 14 1 30.88/ 30.88
3 1 0.462 0.197 0.064 +21.79 3.90 14 2 31.77/ 31.77
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.144993 1
2 21.855615 1
3 21.793452 2
$$
SET #1 of 32 TRIAL #109 of 153
------------------------------
Search Euler = 21.7 165.1 262.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4233
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5394 (5.09)
Highest Score (Z-score): 33.4108 (4.10)
Lowest Score (Z-score): -8.47357 (-4.13)
Finding symmetry equivalents...
Done
853 unique interpolated peaks in FTF
Storing points...
Done
853 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.361 0.929 0.403 33.5745 4.13
2 0.102 0.114 0.533 33.1264 4.05
3 0.328 0.625 0.005 32.9560 4.01
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.574530
2 33.126410
3 32.956045
4 32.632335
5 32.558041
6 32.509795
7 32.255657
8 32.254169
9 32.070792
10 31.891644
11 31.745831
12 31.487093
13 31.477620
14 31.323612
15 31.260850
16 31.242347
17 30.896254
18 30.884778
19 30.875403
20 30.569467
21 30.432081
22 30.395998
23 30.040575
24 30.035088
25 30.023295
26 30.002972
27 29.849909
28 29.597491
29 29.590851
30 29.590430
31 29.353433
32 29.303889
33 29.173676
34 29.019922
35 29.015727
36 29.008653
37 28.845655
38 28.460876
39 28.415200
40 28.396761
41 28.392466
42 28.306777
43 28.301902
44 28.275275
45 28.273954
46 28.272698
47 28.232004
48 28.171908
49 28.160672
50 27.937207
51 27.899630
52 27.888172
53 27.598782
54 27.554227
55 27.387537
56 27.372237
57 27.268996
58 27.143765
59 27.114625
60 26.981250
61 26.976982
62 26.974787
63 26.948199
64 26.939249
65 26.930880
66 26.920756
67 26.857312
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #109 of 153
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #109 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.361 0.929 0.403 +23.31 4.13 0 1 33.57/ 33.57
2 4 0.870 0.612 0.019 +22.41 3.95 12 1 32.63/ 32.63
3 3 0.328 0.625 0.005 +22.29 4.01 11 2 32.96/ 32.96
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.312878 1
2 22.410006 1
3 22.294438 2
$$
SET #1 of 32 TRIAL #110 of 153
------------------------------
Search Euler = 296.0 17.7 286.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4777
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5709 (4.51)
Highest Score (Z-score): 36.6099 (5.10)
Lowest Score (Z-score): -8.28468 (-4.84)
Finding symmetry equivalents...
Done
984 unique interpolated peaks in FTF
Storing points...
Done
984 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.347 0.662 0.073 36.7422 5.13
2 0.256 0.066 0.991 34.5464 4.65
3 0.617 0.182 0.074 32.1981 4.13
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.742249
2 34.546368
3 32.198077
4 31.397761
5 31.367048
6 31.320189
7 31.292888
8 30.997651
9 30.862924
10 30.840406
11 30.312905
12 30.305953
13 30.206580
14 29.864197
15 29.851743
16 29.846151
17 29.795253
18 29.791959
19 29.786067
20 29.496323
21 29.296397
22 29.292953
23 29.288597
24 29.271555
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #110 of 153
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #110 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.347 0.662 0.073 +27.78 5.13 0 1 36.74/ 36.74
2 2 0.256 0.066 0.991 +24.06 4.65 10 1 34.55/ 34.55
3 3 0.617 0.182 0.074 +23.50 4.13 9 1 32.20/ 32.20
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.780619 1
2 24.062225 1
3 23.497139 1
$$
SET #1 of 32 TRIAL #111 of 153
------------------------------
Search Euler = 192.7 16.6 52.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6531
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7727 (4.82)
Highest Score (Z-score): 33.5259 (4.30)
Lowest Score (Z-score): -8.77286 (-4.47)
Finding symmetry equivalents...
Done
957 unique interpolated peaks in FTF
Storing points...
Done
957 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.159 0.992 0.458 33.6256 4.32
2 0.464 0.827 0.642 31.2701 3.84
3 0.365 0.489 0.951 31.1920 3.82
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.625605
2 31.270092
3 31.191953
4 31.069081
5 31.041262
6 30.942235
7 30.923480
8 30.630056
9 30.618246
10 30.602103
11 30.528773
12 30.483045
13 30.264540
14 30.227464
15 30.004841
16 29.994215
17 29.990411
18 29.870905
19 29.607044
20 29.223168
21 29.212625
22 29.120375
23 29.100533
24 28.990956
25 28.780029
26 28.772238
27 28.740843
28 28.643424
29 28.589614
30 28.549786
31 28.528195
32 28.442661
33 28.407171
34 28.396903
35 28.317273
36 28.301764
37 28.235903
38 28.086028
39 28.060948
40 27.880620
41 27.798314
42 27.789069
43 27.626201
44 27.610490
45 27.489671
46 27.472650
47 27.452811
48 27.441036
49 27.415434
50 27.349848
51 27.344502
52 27.327281
53 27.277602
54 27.264984
55 27.233780
56 27.211808
57 27.192280
58 27.121580
59 27.112590
60 27.007791
61 26.969660
62 26.906054
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #111 of 153
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #111 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.159 0.992 0.458 +24.20 4.32 0 1 33.63/ 33.63
2 9 0.611 0.258 0.996 +22.02 3.70 15 2 30.62/ 30.63
3 5 0.211 0.304 0.809 +21.96 3.79 10 2 31.04/ 31.07
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.200974 1
2 22.015960 2
3 21.955256 2
$$
SET #1 of 32 TRIAL #112 of 153
------------------------------
Search Euler = 242.5 80.3 357.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8471
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5088 (5.26)
Highest Score (Z-score): 33.4817 (4.18)
Lowest Score (Z-score): -9.12566 (-3.92)
Finding symmetry equivalents...
Done
714 unique interpolated peaks in FTF
Storing points...
Done
714 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.635 0.021 0.076 33.5982 4.20
2 0.635 0.020 0.075 33.5910 4.20
3 0.335 0.244 0.190 32.1628 3.93
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.598164
2 33.590996
3 32.162798
4 32.140102
5 31.620210
6 31.423630
7 31.007559
8 30.757361
9 30.752338
10 30.654907
11 30.565134
12 30.505138
13 30.491861
14 30.442882
15 30.076817
16 29.907112
17 29.880762
18 29.387239
19 29.360713
20 29.268261
21 29.258832
22 29.221050
23 29.172325
24 29.144175
25 29.066854
26 29.057306
27 29.046735
28 29.031014
29 28.910986
30 28.726504
31 28.699040
32 28.698941
33 28.617133
34 28.615288
35 28.580844
36 28.277794
37 28.259592
38 28.152397
39 28.120679
40 28.040510
41 28.037570
42 28.032068
43 27.999244
44 27.876103
45 27.617614
46 27.506773
47 27.493968
48 27.487849
49 27.428420
50 27.424680
51 27.281198
52 27.087130
53 27.020892
54 27.012483
55 26.996776
56 26.967538
57 26.958508
58 26.917369
59 26.750373
60 26.645799
61 26.533926
62 26.436134
63 26.435817
64 26.424175
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #112 of 153
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #112 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.635 0.021 0.076 +25.66 4.20 0 2 33.60/ 33.60
2 4 0.335 0.243 0.190 +23.03 3.92 10 2 32.14/ 32.16
3 7 0.370 0.018 0.085 +21.43 3.71 6 1 31.01/ 31.01
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.656515 2
2 23.030867 2
3 21.430377 1
$$
SET #1 of 32 TRIAL #113 of 153
------------------------------
Search Euler = 24.8 7.5 208.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1869
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4409 (4.66)
Highest Score (Z-score): 32.5874 (4.11)
Lowest Score (Z-score): -5.7545 (-4.12)
Finding symmetry equivalents...
Done
928 unique interpolated peaks in FTF
Storing points...
Done
928 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.367 0.689 0.069 32.7985 4.15
2 0.312 0.063 0.175 32.7652 4.15
3 0.312 0.063 0.175 32.7404 4.14
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.798518
2 32.765198
3 32.740391
4 32.108583
5 32.089613
6 32.069243
7 32.047530
8 31.539911
9 31.506596
10 31.240514
11 31.215735
12 30.121638
13 30.102057
14 30.003315
15 29.787180
16 29.759242
17 29.607457
18 29.413359
19 29.371215
20 29.370467
21 29.144620
22 29.127816
23 29.044617
24 29.034713
25 29.008528
26 28.894853
27 28.884468
28 28.881719
29 28.856272
30 28.801250
31 28.713604
32 28.575403
33 28.459558
34 28.432154
35 28.281280
36 28.243282
37 27.797182
38 27.777283
39 27.769793
40 27.760720
41 27.757247
42 27.755125
43 27.682435
44 27.546547
45 27.543978
46 27.543580
47 27.514890
48 27.351054
49 27.287862
50 27.285258
51 27.256923
52 27.255925
53 27.243716
54 27.230438
55 27.215155
56 27.204971
57 27.181161
58 27.178766
59 27.159703
60 27.142097
61 27.081567
62 27.075020
63 27.059379
64 27.039579
65 27.027036
66 27.004259
67 26.828067
68 26.818053
69 26.798531
70 26.756722
71 26.745144
72 26.719493
73 26.697107
74 26.688312
75 26.668967
76 26.647932
77 26.615400
78 26.558961
79 26.522424
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #113 of 153
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #113 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.312 0.063 0.175 +24.31 4.14 0 2 32.74/ 32.77
2 4 0.559 0.274 0.278 +23.29 4.01 5 1 32.11/ 32.11
3 10 0.323 0.023 0.028 +22.77 3.82 4 2 31.24/ 31.24
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.306073 2
2 23.285223 1
3 22.774780 2
$$
SET #1 of 32 TRIAL #114 of 153
------------------------------
Search Euler = 246.6 81.3 349.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 29.0789
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5038 (5.29)
Highest Score (Z-score): 34.2132 (4.29)
Lowest Score (Z-score): -9.61435 (-3.99)
Finding symmetry equivalents...
Done
739 unique interpolated peaks in FTF
Storing points...
Done
739 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.374 0.009 0.085 34.3304 4.31
2 0.374 0.009 0.085 34.3257 4.31
3 0.383 0.393 0.270 33.0067 4.06
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.330447
2 34.325653
3 33.006739
4 32.810832
5 32.781292
6 32.705405
7 32.671075
8 31.879689
9 31.758782
10 31.750001
11 31.554562
12 31.435917
13 31.390965
14 30.914758
15 29.834435
16 29.824738
17 29.669545
18 29.659581
19 29.438601
20 29.412861
21 29.296969
22 29.255040
23 29.091714
24 28.743517
25 28.707796
26 28.678756
27 28.678358
28 28.653771
29 28.630358
30 28.473776
31 28.464381
32 28.462751
33 28.391448
34 28.256677
35 28.239427
36 27.838639
37 27.753621
38 27.750155
39 27.746980
40 27.623020
41 27.603273
42 27.579203
43 27.574785
44 27.556246
45 27.506353
46 27.412473
47 27.410466
48 27.338290
49 27.288564
50 27.283506
51 27.228206
52 27.180034
53 27.141042
54 27.041715
55 26.975095
56 26.971324
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #114 of 153
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #114 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.374 0.009 0.085 +24.85 4.31 0 2 34.33/ 34.33
2 9 0.636 0.031 0.086 +23.79 3.83 5 4 31.76/ 31.76
3 4 0.390 0.859 0.997 +22.27 4.03 4 2 32.81/ 32.81
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.849694 2
2 23.788572 4
3 22.268411 2
$$
SET #1 of 32 TRIAL #115 of 153
------------------------------
Search Euler = 255.4 10.1 341.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8812
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5628 (4.54)
Highest Score (Z-score): 32.4164 (4.15)
Lowest Score (Z-score): -6.17119 (-4.34)
Finding symmetry equivalents...
Done
1063 unique interpolated peaks in FTF
Storing points...
Done
1063 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.633 0.162 0.072 32.5785 4.18
2 0.633 0.162 0.072 32.5696 4.18
3 0.560 0.930 0.013 30.8584 3.81
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.578480
2 32.569552
3 30.858436
4 30.779404
5 30.713844
6 30.498924
7 30.496353
8 30.118400
9 29.882508
10 29.787842
11 29.742869
12 29.571866
13 29.439749
14 29.413526
15 29.347666
16 29.244629
17 29.235274
18 28.792634
19 28.768831
20 28.624973
21 28.623158
22 28.612644
23 28.578725
24 28.573580
25 28.566429
26 28.565954
27 28.418509
28 28.378939
29 28.309650
30 28.221737
31 28.128155
32 27.916751
33 27.887621
34 27.879855
35 27.835029
36 27.787354
37 27.664142
38 27.427136
39 27.418612
40 27.389776
41 27.330097
42 27.281649
43 27.213423
44 27.169829
45 27.062496
46 27.055037
47 26.941221
48 26.934523
49 26.831988
50 26.803912
51 26.784285
52 26.717301
53 26.696156
54 26.666771
55 26.660265
56 26.571507
57 26.566096
58 26.547007
59 26.488544
60 26.480348
61 26.474817
62 26.473364
63 26.467949
64 26.430665
65 26.406739
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #115 of 153
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #115 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.633 0.162 0.072 +23.70 4.18 0 2 32.57/ 32.58
2 5 0.563 0.250 0.169 +21.85 3.77 4 1 30.71/ 30.71
3 3 0.560 0.930 0.013 +21.78 3.81 4 2 30.86/ 30.86
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.701212 2
2 21.845003 1
3 21.779979 2
$$
SET #1 of 32 TRIAL #116 of 153
------------------------------
Search Euler = 256.7 100.5 327.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4734
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9808 (4.60)
Highest Score (Z-score): 31.1374 (3.95)
Lowest Score (Z-score): -4.66054 (-3.84)
Finding symmetry equivalents...
Done
880 unique interpolated peaks in FTF
Storing points...
Done
880 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 94 sites over 67.5% of top
94 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.135 0.744 0.063 31.3616 4.00
2 0.134 0.743 0.063 31.3441 3.99
3 0.621 0.216 0.240 30.8163 3.88
#SITES = 94: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.361639
2 31.344086
3 30.816345
4 30.808802
5 30.780190
6 30.681977
7 30.653890
8 30.486462
9 30.485837
10 30.408077
11 29.530327
12 29.503494
13 29.502497
14 29.494133
15 29.224254
16 29.192774
17 29.179171
18 29.087610
19 29.060316
20 29.034238
21 29.023766
22 28.929801
23 28.905626
24 28.745282
25 28.649352
26 28.597779
27 28.574612
28 28.299010
29 28.243378
30 28.239851
31 28.230534
32 28.215765
33 28.198808
34 28.163308
35 28.141067
36 28.107022
37 27.988975
38 27.930441
39 27.908107
40 27.873627
41 27.851982
42 27.797931
43 27.768096
44 27.718995
45 27.716655
46 27.696012
47 27.583878
48 27.548196
49 27.520108
50 27.435727
51 27.289099
52 27.248302
53 27.069987
54 27.065445
55 26.830789
56 26.809054
57 26.521912
58 26.521863
59 26.485315
60 26.470452
61 26.442282
62 26.413589
63 26.342842
64 26.336822
65 26.328732
66 26.301194
67 26.182192
68 26.107532
69 26.099809
70 26.094481
71 26.020104
72 25.997810
73 25.955923
74 25.950734
75 25.913815
76 25.878680
77 25.864511
78 25.844274
79 25.843004
80 25.807307
81 25.798894
82 25.769857
83 25.763459
84 25.757735
85 25.701782
86 25.685264
87 25.682701
88 25.682293
89 25.660513
90 25.636618
91 25.551173
92 25.524756
93 25.496611
94 25.443891
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #116 of 153
0% 100%
|==| DONE
Top 94 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #116 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.135 0.744 0.063 +23.22 4.00 0 2 31.36/ 31.36
2 6 0.658 0.738 0.080 +22.58 3.85 10 2 30.68/ 30.68
3 3 0.621 0.216 0.240 +22.14 3.88 10 1 30.82/ 30.82
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.220090 2
2 22.582804 2
3 22.143190 1
$$
SET #1 of 32 TRIAL #117 of 153
------------------------------
Search Euler = 229.7 176.2 100.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9884
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8612 (5.38)
Highest Score (Z-score): 33.6025 (4.23)
Lowest Score (Z-score): -10.5637 (-3.98)
Finding symmetry equivalents...
Done
731 unique interpolated peaks in FTF
Storing points...
Done
731 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.132 0.111 0.535 33.7053 4.25
2 0.111 0.795 0.117 32.5358 4.03
3 0.111 0.795 0.117 32.5067 4.02
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.705311
2 32.535833
3 32.506712
4 31.452441
5 31.051349
6 31.017103
7 30.841884
8 30.575357
9 30.553166
10 30.547928
11 30.522811
12 30.249538
13 30.222996
14 30.185614
15 30.183712
16 30.171425
17 29.953559
18 29.943290
19 29.773468
20 29.767928
21 29.576052
22 29.453652
23 29.435166
24 29.396094
25 29.162682
26 29.154981
27 29.035872
28 29.017376
29 28.891129
30 28.807668
31 28.804038
32 28.795924
33 28.393091
34 28.201863
35 28.159331
36 28.113395
37 28.109439
38 28.076863
39 28.069188
40 27.969955
41 27.935907
42 27.932837
43 27.930363
44 27.925559
45 27.920524
46 27.906785
47 27.835023
48 27.744302
49 27.726535
50 27.575341
51 27.571481
52 27.502988
53 27.458592
54 27.361659
55 27.319244
56 27.255956
57 27.178347
58 27.154476
59 26.954208
60 26.505065
61 26.472957
62 26.293353
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #117 of 153
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #117 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.132 0.111 0.535 +22.82 4.25 0 1 33.71/ 33.71
2 5 0.559 0.179 0.032 +22.02 3.75 15 1 31.05/ 31.05
3 4 0.808 0.157 0.009 +21.80 3.83 15 2 31.45/ 31.45
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.821087 1
2 22.024658 1
3 21.795081 2
$$
SET #1 of 32 TRIAL #118 of 153
------------------------------
Search Euler = 278.1 111.5 116.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7839
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3842 (4.68)
Highest Score (Z-score): 31.7945 (3.94)
Lowest Score (Z-score): -6.01368 (-4.15)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.512 0.073 0.037 31.9666 3.97
2 0.467 0.426 0.271 31.0709 3.78
3 0.468 0.427 0.272 31.0184 3.77
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.966586
2 31.070949
3 31.018390
4 30.904641
5 30.847578
6 30.732248
7 30.606023
8 30.500092
9 30.471870
10 30.440554
11 30.153012
12 30.130088
13 30.047463
14 29.926325
15 29.901414
16 29.900937
17 29.819205
18 29.817640
19 29.800631
20 29.506156
21 29.422070
22 29.411762
23 29.384230
24 29.360306
25 29.341314
26 29.298909
27 29.296511
28 29.123325
29 28.941056
30 28.814979
31 28.799535
32 28.787395
33 28.183385
34 28.103547
35 28.082739
36 27.906922
37 27.829276
38 27.812576
39 27.680684
40 27.419667
41 27.074094
42 27.024841
43 27.016709
44 27.005637
45 26.955347
46 26.943091
47 26.934076
48 26.885907
49 26.883615
50 26.833885
51 26.798843
52 26.772176
53 26.762420
54 26.695160
55 26.674151
56 26.659571
57 26.659549
58 26.647127
59 26.631408
60 26.584601
61 26.563350
62 26.511208
63 26.463013
64 26.460568
65 26.418275
66 26.341791
67 26.341728
68 26.340011
69 26.310894
70 26.288120
71 26.235786
72 26.226045
73 26.148421
74 26.091961
75 26.091878
76 26.087278
77 26.084238
78 26.076323
79 26.061619
80 26.058780
81 25.991186
82 25.991146
83 25.989219
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #118 of 153
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #118 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.512 0.073 0.037 +22.10 3.97 0 1 31.97/ 31.97
2 2 0.467 0.426 0.271 +22.03 3.78 9 2 31.07/ 31.07
3 14 0.004 0.742 0.098 +21.62 3.54 10 1 29.93/ 29.93
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.101116 1
2 22.033045 2
3 21.622105 1
$$
SET #1 of 32 TRIAL #119 of 153
------------------------------
Search Euler = 110.0 38.7 124.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.615
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.965 (4.60)
Highest Score (Z-score): 32.5503 (4.25)
Lowest Score (Z-score): -9.93543 (-4.97)
Finding symmetry equivalents...
Done
1054 unique interpolated peaks in FTF
Storing points...
Done
1054 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.332 0.134 0.346 32.6182 4.27
2 0.331 0.133 0.346 32.6084 4.27
3 0.328 0.120 0.336 32.1074 4.16
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.618174
2 32.608387
3 32.107437
4 32.049538
5 32.038126
6 31.629686
7 31.626539
8 31.241434
9 30.872957
10 30.546481
11 30.202774
12 30.158540
13 30.031847
14 29.998801
15 28.877586
16 28.686767
17 28.666750
18 28.555159
19 28.523531
20 28.502644
21 28.466095
22 28.405531
23 28.337720
24 28.301932
25 28.155748
26 28.101731
27 28.098145
28 28.000148
29 27.992552
30 27.811904
31 27.802058
32 27.750066
33 27.749626
34 27.739760
35 27.736365
36 27.730959
37 27.700754
38 27.673672
39 27.645579
40 27.634372
41 27.576171
42 27.572460
43 27.509076
44 27.449337
45 27.418562
46 27.387292
47 27.336583
48 27.224024
49 26.907047
50 26.879716
51 26.830968
52 26.824128
53 26.649202
54 26.636737
55 26.633046
56 26.617389
57 26.612448
58 26.589248
59 26.584574
60 26.582831
61 26.578352
62 26.462604
63 26.416494
64 26.364900
65 26.326538
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #119 of 153
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #119 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.269 0.939 0.003 +24.07 4.15 0 3 32.05/ 32.05
2 1 0.332 0.134 0.346 +24.03 4.27 9 3 32.62/ 32.62
3 7 0.145 0.001 0.825 +23.50 4.05 6 2 31.63/ 31.63
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.068752 3
2 24.034542 3
3 23.496338 2
$$
SET #1 of 32 TRIAL #120 of 153
------------------------------
Search Euler = 86.9 169.9 132.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7708
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9869 (4.67)
Highest Score (Z-score): 33.2909 (4.34)
Lowest Score (Z-score): -7.08626 (-4.29)
Finding symmetry equivalents...
Done
1041 unique interpolated peaks in FTF
Storing points...
Done
1041 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.490 0.840 0.066 33.3573 4.36
2 0.395 0.654 0.657 32.5213 4.18
3 0.970 0.067 0.253 30.9608 3.84
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.357313
2 32.521324
3 30.960751
4 30.304393
5 29.691383
6 29.363325
7 29.304836
8 29.142886
9 29.107664
10 29.085662
11 29.084915
12 29.065850
13 29.006151
14 28.988686
15 28.726251
16 28.610633
17 28.582834
18 28.518641
19 28.518051
20 28.422317
21 28.407850
22 28.399345
23 28.360657
24 28.301967
25 28.299912
26 28.157232
27 28.101466
28 27.942248
29 27.892757
30 27.858855
31 27.773021
32 27.661755
33 27.477547
34 27.474463
35 27.460845
36 27.336611
37 27.313293
38 27.064754
39 27.056686
40 27.051204
41 27.046010
42 26.917018
43 26.862892
44 26.849119
45 26.844489
46 26.780785
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #120 of 153
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #120 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.490 0.840 0.066 +24.69 4.36 0 1 33.36/ 33.36
2 2 0.395 0.654 0.657 +23.53 4.18 11 1 32.52/ 32.52
3 3 0.970 0.067 0.253 +21.92 3.84 9 1 30.96/ 30.96
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.690150 1
2 23.528663 1
3 21.919784 1
$$
SET #1 of 32 TRIAL #121 of 153
------------------------------
Search Euler = 85.8 106.7 124.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 29.2723
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0537 (5.56)
Highest Score (Z-score): 39.454 (5.11)
Lowest Score (Z-score): -12.0299 (-4.15)
Finding symmetry equivalents...
Done
781 unique interpolated peaks in FTF
Storing points...
Done
781 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.514 0.006 0.004 39.5509 5.13
2 0.515 0.007 0.004 39.5315 5.12
3 0.500 0.992 0.995 38.4603 4.93
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.550875
2 39.531459
3 38.460321
4 38.185687
5 37.638069
6 37.517639
7 37.489100
8 35.311280
9 35.287374
10 34.606647
11 33.000957
12 32.993696
13 32.752738
14 31.891160
15 31.864006
16 31.664102
17 31.632595
18 31.528803
19 31.488042
20 31.452587
21 31.221939
22 31.171823
23 31.112163
24 30.716895
25 30.715326
26 30.713872
27 30.692221
28 30.598709
29 30.577851
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #121 of 153
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #121 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.284 0.067 0.025 +26.30 4.76 0 2 37.52/ 37.52
2 5 0.278 0.963 0.986 +25.82 4.78 2 1 37.64/ 37.64
3 9 0.434 0.496 0.492 +24.13 4.36 13 2 35.29/ 35.31
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.297809 2
2 25.822136 1
3 24.132109 2
$$
SET #1 of 32 TRIAL #122 of 153
------------------------------
Search Euler = 193.5 7.3 216.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4241
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.661 (5.20)
Highest Score (Z-score): 32.702 (4.04)
Lowest Score (Z-score): -9.85951 (-4.14)
Finding symmetry equivalents...
Done
841 unique interpolated peaks in FTF
Storing points...
Done
841 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.401 0.210 0.041 32.7470 4.05
2 0.408 0.220 0.049 32.3385 3.97
3 0.429 0.231 0.057 31.2182 3.76
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.747045
2 32.338548
3 31.218193
4 30.573161
5 30.353527
6 30.319003
7 29.583979
8 29.484750
9 29.481505
10 28.954052
11 28.895708
12 28.869152
13 28.866415
14 28.829179
15 28.820996
16 28.709924
17 28.703086
18 28.464662
19 28.435170
20 28.264410
21 28.226452
22 28.221579
23 28.152795
24 27.887865
25 27.885634
26 27.879448
27 27.864699
28 27.842207
29 27.590654
30 27.532765
31 27.525026
32 27.397648
33 27.361794
34 27.319989
35 27.153028
36 27.148484
37 27.101946
38 27.073254
39 27.064920
40 26.920884
41 26.873576
42 26.651822
43 26.639558
44 26.632891
45 26.630717
46 26.626451
47 26.615616
48 26.576112
49 26.565197
50 26.465790
51 26.396914
52 26.360911
53 26.353633
54 26.253016
55 26.230993
56 26.188232
57 26.154354
58 26.080142
59 26.067318
60 26.050373
61 26.002368
62 25.964058
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #122 of 153
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #122 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.401 0.210 0.041 +22.33 4.05 0 3 32.75/ 32.75
2 5 0.905 0.614 0.229 +21.39 3.59 10 1 30.35/ 30.35
3 4 0.848 0.968 0.582 +20.10 3.64 14 1 30.57/ 30.57
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.325036 3
2 21.394636 1
3 20.102980 1
$$
SET #1 of 32 TRIAL #123 of 153
------------------------------
Search Euler = 254.6 168.3 301.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9864
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8779 (4.73)
Highest Score (Z-score): 38.2134 (5.36)
Lowest Score (Z-score): -7.00247 (-4.21)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.376 0.901 0.967 38.3370 5.39
2 0.375 0.901 0.967 38.3166 5.38
3 0.360 0.882 0.959 37.0331 5.11
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.336968
2 38.316594
3 37.033092
4 34.358609
5 32.808409
6 32.757099
7 31.517576
8 31.345758
9 31.316173
10 31.270398
11 31.264988
12 30.755972
13 30.639850
14 30.611875
15 30.543597
16 30.542837
17 30.538462
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #123 of 153
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #123 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.375 0.901 0.967 +28.17 5.38 0 3 38.32/ 38.34
2 4 0.980 0.969 0.375 +25.57 4.55 15 1 34.36/ 34.36
3 6 0.777 0.937 0.478 +22.82 4.21 15 2 32.76/ 32.81
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.170535 3
2 25.568540 1
3 22.824531 2
$$
SET #1 of 32 TRIAL #124 of 153
------------------------------
Search Euler = 263.6 151.4 316.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1593
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9572 (4.69)
Highest Score (Z-score): 34.4798 (4.59)
Lowest Score (Z-score): -5.18357 (-3.87)
Finding symmetry equivalents...
Done
1049 unique interpolated peaks in FTF
Storing points...
Done
1049 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.738 0.926 0.461 34.6163 4.62
2 0.738 0.927 0.461 34.6003 4.62
3 0.386 0.917 0.965 33.4603 4.38
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.616278
2 34.600258
3 33.460347
4 33.453279
5 30.480722
6 30.305328
7 30.277634
8 30.134662
9 30.134482
10 30.078683
11 29.970297
12 29.936321
13 29.545673
14 29.482537
15 29.454076
16 29.271681
17 29.045447
18 28.955225
19 28.707953
20 28.666463
21 28.663374
22 28.622044
23 28.541948
24 28.503518
25 28.465247
26 28.377004
27 28.363509
28 28.278021
29 28.238701
30 28.121387
31 28.100833
32 28.066596
33 27.993714
34 27.861445
35 27.717043
36 27.654824
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #124 of 153
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #124 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.738 0.927 0.461 +25.18 4.62 0 2 34.60/ 34.62
2 3 0.386 0.917 0.965 +24.14 4.38 15 2 33.46/ 33.46
3 5 0.431 0.410 0.966 +22.05 3.74 14 1 30.48/ 30.48
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.181669 2
2 24.139312 2
3 22.047239 1
$$
SET #1 of 32 TRIAL #125 of 153
------------------------------
Search Euler = 138.9 32.0 112.1, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3757
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.391 (4.67)
Highest Score (Z-score): 35.6979 (4.99)
Lowest Score (Z-score): -8.84588 (-4.54)
Finding symmetry equivalents...
Done
933 unique interpolated peaks in FTF
Storing points...
Done
933 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.297 0.461 0.914 35.7372 5.00
2 0.820 0.963 0.415 31.0998 4.00
3 0.705 0.388 0.998 29.4545 3.65
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.737173
2 31.099834
3 29.454455
4 29.451448
5 29.295651
6 29.283556
7 29.037684
8 28.937699
9 28.506992
10 28.477314
11 28.363997
12 28.363981
13 28.228841
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #125 of 153
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #125 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.297 0.461 0.914 +27.33 5.00 0 1 35.74/ 35.74
2 2 0.820 0.963 0.415 +23.00 4.00 14 1 31.10/ 31.10
3 4 0.704 0.387 0.998 +21.59 3.65 10 3 29.45/ 29.45
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.331725 1
2 22.999681 1
3 21.594330 3
$$
SET #1 of 32 TRIAL #126 of 153
------------------------------
Search Euler = 275.2 132.5 140.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9993
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1047 (4.74)
Highest Score (Z-score): 33.0876 (4.22)
Lowest Score (Z-score): -7.92928 (-4.44)
Finding symmetry equivalents...
Done
1080 unique interpolated peaks in FTF
Storing points...
Done
1080 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.755 0.267 0.198 33.1963 4.24
2 0.539 0.200 0.097 32.9154 4.18
3 0.540 0.201 0.098 32.8902 4.18
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.196305
2 32.915389
3 32.890160
4 32.810343
5 31.445800
6 30.931201
7 30.885939
8 30.516247
9 30.491120
10 30.431793
11 30.359164
12 30.321742
13 30.264686
14 30.114287
15 30.090236
16 30.056051
17 29.691601
18 29.625040
19 29.422671
20 29.287342
21 28.903208
22 28.720407
23 28.643524
24 28.642633
25 28.634116
26 28.532300
27 28.300075
28 28.282750
29 28.256667
30 28.246920
31 28.237913
32 27.782417
33 27.733064
34 27.699029
35 27.538865
36 27.457880
37 27.408804
38 27.389950
39 27.350832
40 27.272291
41 27.249911
42 27.218013
43 27.198645
44 27.078563
45 27.074724
46 26.982838
47 26.979168
48 26.935100
49 26.931692
50 26.920140
51 26.881767
52 26.797124
53 26.785781
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #126 of 153
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #126 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.755 0.267 0.198 +23.77 4.24 0 1 33.20/ 33.20
2 3 0.540 0.201 0.098 +23.08 4.18 4 3 32.89/ 32.92
3 5 0.776 0.917 0.985 +21.62 3.87 9 1 31.45/ 31.45
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.766328 1
2 23.080843 3
3 21.622123 1
$$
SET #1 of 32 TRIAL #127 of 153
------------------------------
Search Euler = 282.1 171.8 333.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7319
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8838 (4.68)
Highest Score (Z-score): 37.331 (5.23)
Lowest Score (Z-score): -4.97551 (-3.82)
Finding symmetry equivalents...
Done
877 unique interpolated peaks in FTF
Storing points...
Done
877 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.374 0.900 0.960 37.4708 5.26
2 0.373 0.899 0.959 37.4456 5.25
3 0.980 0.969 0.369 33.7588 4.46
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.470804
2 37.445600
3 33.758768
4 33.720353
5 32.421464
6 32.420202
7 31.384503
8 31.378684
9 31.075619
10 30.686023
11 30.133908
12 29.917088
13 29.888646
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #127 of 153
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #127 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.373 0.899 0.959 +27.39 5.25 0 2 37.45/ 37.47
2 3 0.980 0.969 0.369 +25.00 4.46 15 2 33.76/ 33.76
3 6 0.767 0.931 0.477 +22.64 4.18 15 2 32.42/ 32.42
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.391491 2
2 24.998289 2
3 22.640289 2
$$
SET #1 of 32 TRIAL #128 of 153
------------------------------
Search Euler = 5.1 11.8 230.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8653
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.323 (4.53)
Highest Score (Z-score): 33.6468 (4.49)
Lowest Score (Z-score): -6.41773 (-4.36)
Finding symmetry equivalents...
Done
967 unique interpolated peaks in FTF
Storing points...
Done
967 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.367 0.686 0.076 33.6793 4.49
2 0.626 0.173 0.079 33.2213 4.39
3 0.618 0.162 0.076 32.9149 4.33
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.679272
2 33.221266
3 32.914890
4 32.404404
5 32.374168
6 31.900023
7 31.238212
8 30.874293
9 30.849034
10 30.144567
11 30.143597
12 29.621231
13 29.620073
14 29.605197
15 29.336518
16 29.103861
17 28.958321
18 28.936799
19 28.866593
20 28.855757
21 28.804666
22 28.752041
23 28.730517
24 28.709440
25 28.646329
26 28.358656
27 28.205396
28 28.186208
29 27.979150
30 27.749221
31 27.630154
32 27.614794
33 27.594448
34 27.578656
35 27.512515
36 27.512237
37 27.409401
38 27.268446
39 27.234646
40 27.215978
41 27.204074
42 27.198610
43 27.175831
44 27.161248
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #128 of 153
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #128 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.314 0.058 0.174 +24.09 4.21 0 2 32.37/ 32.40
2 2 0.626 0.173 0.079 +23.96 4.39 7 3 33.22/ 33.22
3 1 0.367 0.686 0.076 +23.33 4.49 8 1 33.68/ 33.68
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.090388 2
2 23.958316 3
3 23.331354 1
$$
SET #1 of 32 TRIAL #129 of 153
------------------------------
Search Euler = 223.4 171.4 263.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1355
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9261 (4.73)
Highest Score (Z-score): 35.3753 (4.75)
Lowest Score (Z-score): -6.29716 (-4.07)
Finding symmetry equivalents...
Done
1011 unique interpolated peaks in FTF
Storing points...
Done
1011 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.386 0.901 0.962 35.4560 4.77
2 0.388 0.903 0.962 35.4279 4.76
3 0.372 0.888 0.966 34.9079 4.65
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.456001
2 35.427907
3 34.907948
4 34.458624
5 33.230536
6 33.223351
7 32.989359
8 32.040208
9 31.435597
10 31.028057
11 31.012710
12 30.595538
13 30.182306
14 29.952615
15 29.539088
16 29.519542
17 29.494366
18 29.018370
19 28.994143
20 28.991096
21 28.910144
22 28.909656
23 28.738124
24 28.625263
25 28.599489
26 28.358398
27 28.288139
28 28.215887
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #129 of 153
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #129 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.372 0.888 0.966 +24.53 4.65 0 4 34.91/ 35.46
2 5 0.558 0.945 0.195 +23.74 4.30 7 2 33.23/ 33.23
3 7 0.256 0.923 0.435 +23.28 4.24 13 1 32.99/ 32.99
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.525476 4
2 23.738482 2
3 23.275094 1
$$
SET #1 of 32 TRIAL #130 of 153
------------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 29.0217
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9441 (5.49)
Highest Score (Z-score): 38.9759 (5.11)
Lowest Score (Z-score): -12.6734 (-4.31)
Finding symmetry equivalents...
Done
881 unique interpolated peaks in FTF
Storing points...
Done
881 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.520 0.014 0.010 39.2290 5.16
2 0.519 0.013 0.008 39.2069 5.15
3 0.276 0.050 0.014 38.9096 5.10
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.228983
2 39.206873
3 38.909628
4 38.374082
5 36.009135
6 34.303195
7 34.288595
8 34.262239
9 33.938430
10 33.810617
11 33.244476
12 33.225877
13 33.216613
14 32.688182
15 32.635991
16 32.559528
17 32.529937
18 32.447128
19 32.346477
20 32.235387
21 32.130568
22 32.009742
23 31.911574
24 31.882713
25 31.296613
26 30.974599
27 30.568505
28 30.329274
29 30.230110
30 30.219175
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #130 of 153
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #130 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.276 0.050 0.014 +27.94 5.10 0 1 38.91/ 38.91
2 5 0.424 0.482 0.487 +25.06 4.57 13 1 36.01/ 36.01
3 4 0.533 0.032 0.029 +24.66 5.00 6 1 38.37/ 38.37
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.938050 1
2 25.061791 1
3 24.662715 1
$$
SET #1 of 32 TRIAL #131 of 153
------------------------------
Search Euler = 73.9 76.6 334.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.031
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0279 (4.92)
Highest Score (Z-score): 34.4762 (4.56)
Lowest Score (Z-score): -8.32239 (-4.14)
Finding symmetry equivalents...
Done
897 unique interpolated peaks in FTF
Storing points...
Done
897 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.632 0.904 0.985 34.7432 4.62
2 0.632 0.904 0.986 34.7106 4.61
3 0.459 0.043 0.119 33.6101 4.39
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.743221
2 34.710650
3 33.610145
4 33.063319
5 32.327381
6 31.497838
7 31.451357
8 30.902922
9 30.485356
10 30.219791
11 30.110964
12 30.094400
13 30.017636
14 29.996562
15 29.898911
16 29.897039
17 29.757108
18 29.446076
19 29.219204
20 29.170546
21 29.046230
22 29.025294
23 28.959402
24 28.612519
25 28.533108
26 28.193993
27 28.168237
28 27.908955
29 27.900629
30 27.697180
31 27.688918
32 27.660831
33 27.655288
34 27.625554
35 27.579596
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #131 of 153
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #131 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.632 0.904 0.985 +25.18 4.62 0 2 34.74/ 34.74
2 3 0.459 0.043 0.119 +23.20 4.39 7 2 33.61/ 33.61
3 5 0.231 0.813 0.128 +22.80 4.13 9 1 32.33/ 32.33
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.182582 2
2 23.195701 2
3 22.796922 1
$$
SET #1 of 32 TRIAL #132 of 153
------------------------------
Search Euler = 298.1 11.6 288.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3667
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5113 (4.47)
Highest Score (Z-score): 34.0792 (4.60)
Lowest Score (Z-score): -7.61675 (-4.73)
Finding symmetry equivalents...
Done
985 unique interpolated peaks in FTF
Storing points...
Done
985 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.350 0.664 0.070 34.1525 4.62
2 0.246 0.065 0.985 33.5121 4.48
3 0.309 0.069 0.171 32.9681 4.36
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.152481
2 33.512133
3 32.968109
4 32.950420
5 32.636663
6 32.569840
7 32.337401
8 32.064325
9 31.628595
10 31.368544
11 31.366847
12 29.879333
13 29.670543
14 29.620082
15 29.491548
16 29.488355
17 29.235395
18 28.947293
19 28.944528
20 28.930374
21 28.908894
22 28.863193
23 28.837868
24 28.824350
25 28.754906
26 28.753205
27 28.641430
28 28.635324
29 28.541847
30 28.465800
31 28.460752
32 28.415062
33 28.403023
34 28.121420
35 28.020784
36 27.926210
37 27.863973
38 27.863006
39 27.862111
40 27.859416
41 27.842153
42 27.827478
43 27.823579
44 27.810547
45 27.634516
46 27.633814
47 27.629262
48 27.622542
49 27.614325
50 27.602119
51 27.520039
52 27.498769
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #132 of 153
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #132 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.308 0.068 0.171 +25.12 4.35 0 2 32.95/ 32.97
2 1 0.350 0.664 0.070 +24.68 4.62 9 1 34.15/ 34.15
3 5 0.618 0.179 0.073 +23.39 4.28 7 2 32.64/ 32.64
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.122552 2
2 24.684301 1
3 23.389024 2
$$
SET #1 of 32 TRIAL #133 of 153
------------------------------
Search Euler = 84.0 52.6 327.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9405
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7344 (4.59)
Highest Score (Z-score): 33.3566 (4.49)
Lowest Score (Z-score): -7.93549 (-4.50)
Finding symmetry equivalents...
Done
1036 unique interpolated peaks in FTF
Storing points...
Done
1036 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.726 0.279 0.077 33.4981 4.52
2 0.195 0.721 0.066 32.8127 4.37
3 0.195 0.721 0.066 32.7742 4.37
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.498131
2 32.812673
3 32.774163
4 32.680080
5 32.669608
6 32.272766
7 31.949731
8 31.872949
9 31.514256
10 31.168980
11 30.150770
12 30.141312
13 30.127423
14 30.082960
15 30.055094
16 29.795555
17 29.710305
18 29.394442
19 29.276284
20 29.033264
21 28.915291
22 28.902750
23 28.405016
24 28.366573
25 28.319715
26 28.153384
27 28.066230
28 28.037750
29 28.012196
30 27.942911
31 27.701250
32 27.665279
33 27.658657
34 27.655315
35 27.613383
36 27.611097
37 27.607160
38 27.596056
39 27.572490
40 27.557048
41 27.519342
42 27.512597
43 27.507025
44 27.468432
45 27.433810
46 27.314431
47 27.313193
48 27.297579
49 27.291703
50 27.271182
51 27.265969
52 27.249915
53 27.247295
54 27.241913
55 27.195869
56 27.176953
57 27.174660
58 27.145087
59 27.122230
60 27.046111
61 26.925920
62 26.884702
63 26.850989
64 26.773410
65 26.766373
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #133 of 153
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #133 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.726 0.279 0.077 +25.17 4.52 0 1 33.50/ 33.50
2 5 0.175 0.528 0.558 +24.50 4.34 14 2 32.67/ 32.68
3 2 0.195 0.721 0.066 +24.28 4.37 10 2 32.81/ 32.81
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.173041 1
2 24.497747 2
3 24.277014 2
$$
SET #1 of 32 TRIAL #134 of 153
------------------------------
Search Euler = 138.5 7.9 258.9, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4937
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0009 (5.25)
Highest Score (Z-score): 32.9081 (4.17)
Lowest Score (Z-score): -12.9345 (-4.56)
Finding symmetry equivalents...
Done
742 unique interpolated peaks in FTF
Storing points...
Done
742 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.247 0.062 0.996 33.0658 4.20
2 0.247 0.062 0.996 33.0528 4.20
3 0.453 0.054 0.014 31.0540 3.82
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.065763
2 33.052846
3 31.053987
4 29.800594
5 29.767687
6 29.762553
7 29.629446
8 29.553367
9 29.248355
10 29.170479
11 29.024110
12 28.914624
13 28.886726
14 28.651440
15 28.606257
16 28.568105
17 28.078748
18 28.068873
19 27.833544
20 27.811561
21 27.685249
22 27.647206
23 27.647196
24 27.643940
25 27.631521
26 27.592034
27 27.461217
28 27.285646
29 27.257796
30 27.246601
31 27.166632
32 27.136676
33 26.781221
34 26.745678
35 26.646782
36 26.630357
37 26.594429
38 26.587217
39 26.579686
40 26.573096
41 26.534084
42 26.376439
43 26.240640
44 26.222112
45 26.152136
46 26.144417
47 26.117334
48 26.078812
49 25.988366
50 25.914778
51 25.913081
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #134 of 153
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #134 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.247 0.062 0.996 +23.82 4.20 0 2 33.07/ 33.07
2 3 0.453 0.054 0.014 +21.62 3.82 4 1 31.05/ 31.05
3 6 0.551 0.945 0.151 +20.38 3.57 9 1 29.76/ 29.76
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.819322 2
2 21.615747 1
3 20.381400 1
$$
SET #1 of 32 TRIAL #135 of 153
------------------------------
Search Euler = 264.6 152.6 306.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2336
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8511 (4.84)
Highest Score (Z-score): 37.0672 (5.20)
Lowest Score (Z-score): -8.17834 (-4.13)
Finding symmetry equivalents...
Done
973 unique interpolated peaks in FTF
Storing points...
Done
973 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 12 sites over 67.5% of top
12 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.388 0.915 0.965 37.2039 5.23
2 0.428 0.099 0.024 33.2320 4.41
3 0.359 0.038 0.545 31.1261 3.98
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.203873
2 33.231981
3 31.126128
4 30.943887
5 30.925876
6 30.625776
7 30.605938
8 30.514210
9 30.497454
10 30.359631
11 30.337954
12 29.534724
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #135 of 153
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #135 of 153
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.388 0.915 0.965 +27.57 5.23 0 1 37.20/ 37.20
2 2 0.428 0.099 0.024 +23.69 4.41 3 1 33.23/ 33.23
3 3 0.359 0.038 0.545 +22.39 3.98 12 1 31.13/ 31.13
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.566068 1
2 23.693345 1
3 22.385639 1
$$
SET #1 of 32 TRIAL #136 of 153
------------------------------
Search Euler = 358.2 162.8 244.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7864
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3872 (5.14)
Highest Score (Z-score): 30.1968 (3.66)
Lowest Score (Z-score): -8.49386 (-3.87)
Finding symmetry equivalents...
Done
789 unique interpolated peaks in FTF
Storing points...
Done
789 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 125 sites over 67.5% of top
125 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.865 0.592 0.032 30.3742 3.69
2 0.865 0.592 0.032 30.3559 3.69
3 0.232 0.656 0.019 30.3372 3.69
#SITES = 125: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.374154
2 30.355948
3 30.337247
4 30.329605
5 29.932282
6 29.413517
7 29.395361
8 29.258295
9 28.999127
10 28.871832
11 28.834145
12 28.830981
13 28.795229
14 28.690540
15 28.682394
16 28.677513
17 28.648638
18 28.636935
19 28.633287
20 28.436667
21 28.399654
22 28.352215
23 28.094661
24 27.777246
25 27.773836
26 27.629304
27 27.611948
28 27.412261
29 27.402524
30 27.392224
31 27.380040
32 27.357335
33 27.354858
34 27.341595
35 27.112486
36 27.087338
37 27.086191
38 27.075410
39 27.051220
40 27.034776
41 27.020174
42 26.994431
43 26.987637
44 26.597589
45 26.580492
46 26.478444
47 26.352271
48 26.277029
49 26.243143
50 26.212566
51 26.210732
52 26.174204
53 26.079456
54 26.071508
55 26.067456
56 25.961496
57 25.930194
58 25.764650
59 25.761375
60 25.720824
61 25.710790
62 25.708105
63 25.639638
64 25.633794
65 25.571514
66 25.566896
67 25.530824
68 25.517233
69 25.507111
70 25.499476
71 25.489082
72 25.487418
73 25.486365
74 25.464495
75 25.427670
76 25.424082
77 25.423009
78 25.417634
79 25.412509
80 25.369655
81 25.362862
82 25.319975
83 25.311551
84 25.257920
85 25.238179
86 25.214434
87 25.212181
88 25.174608
89 25.151484
90 25.134806
91 25.111748
92 25.053834
93 25.034881
94 25.015121
95 25.006752
96 24.990549
97 24.981151
98 24.980238
99 24.978497
100 24.967633
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #136 of 153
0% 100%
|==| DONE
Top 125 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #136 of 153
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 78 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.133 0.403 0.357 +20.70 3.51 0 2 29.41/ 29.41
2 4 0.234 0.656 0.019 +20.53 3.69 11 2 30.33/ 30.34
3 5 0.366 0.929 0.400 +19.72 3.61 9 1 29.93/ 29.93
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.699890 2
2 20.533636 2
3 19.716336 1
$$
SET #1 of 32 TRIAL #137 of 153
------------------------------
Search Euler = 120.9 114.7 155.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0116
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.414 (5.05)
Highest Score (Z-score): 32.1884 (4.11)
Lowest Score (Z-score): -8.98781 (-4.04)
Finding symmetry equivalents...
Done
859 unique interpolated peaks in FTF
Storing points...
Done
859 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.257 0.021 0.971 32.3090 4.14
2 0.257 0.021 0.971 32.2916 4.13
3 0.267 0.881 0.236 32.0915 4.09
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.309038
2 32.291640
3 32.091508
4 32.081782
5 31.505338
6 31.265840
7 30.768102
8 30.724242
9 30.264782
10 30.252218
11 29.894566
12 29.754820
13 29.727167
14 29.673085
15 29.306557
16 28.701848
17 28.670073
18 28.618666
19 28.474094
20 28.423346
21 28.226649
22 28.199057
23 28.191284
24 28.164550
25 28.108040
26 27.920077
27 27.729650
28 27.555381
29 27.512666
30 27.370968
31 27.265773
32 27.211704
33 27.189866
34 26.796296
35 26.755503
36 26.687369
37 26.551451
38 26.503388
39 26.472130
40 26.455525
41 26.450535
42 26.408475
43 26.340543
44 26.314162
45 26.176829
46 26.154617
47 26.131713
48 26.029335
49 25.967086
50 25.925150
51 25.885194
52 25.874262
53 25.873693
54 25.847755
55 25.844532
56 25.679145
57 25.663950
58 25.662937
59 25.641492
60 25.616653
61 25.568416
62 25.539779
63 25.538486
64 25.528028
65 25.526239
66 25.524772
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #137 of 153
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #137 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.267 0.881 0.236 +22.91 4.09 0 2 32.09/ 32.09
2 1 0.257 0.021 0.971 +22.89 4.14 8 2 32.31/ 32.31
3 6 0.489 0.222 0.073 +22.30 3.93 9 3 31.27/ 31.27
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.910786 2
2 22.892977 2
3 22.297165 3
$$
SET #1 of 32 TRIAL #138 of 153
------------------------------
Search Euler = 61.4 83.0 1.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4044
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.183 (4.59)
Highest Score (Z-score): 32.8854 (4.29)
Lowest Score (Z-score): -7.87988 (-4.59)
Finding symmetry equivalents...
Done
880 unique interpolated peaks in FTF
Storing points...
Done
880 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.578 0.844 0.910 32.9431 4.31
2 0.406 0.902 0.010 32.9202 4.30
3 0.579 0.845 0.911 32.8791 4.29
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.943057
2 32.920167
3 32.879116
4 32.508833
5 32.088792
6 32.046847
7 31.797749
8 31.720585
9 31.381906
10 30.972154
11 30.938128
12 30.338841
13 30.330765
14 30.299949
15 30.099165
16 30.089035
17 30.077557
18 28.993477
19 28.807245
20 28.802021
21 28.701391
22 28.611551
23 28.604414
24 28.417423
25 28.305946
26 28.301827
27 27.955064
28 27.752013
29 27.689222
30 27.687555
31 27.481852
32 27.361612
33 27.221109
34 26.973720
35 26.935689
36 26.670597
37 26.658657
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #138 of 153
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #138 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.579 0.845 0.911 +24.57 4.29 0 3 32.88/ 32.94
2 2 0.406 0.902 0.010 +23.80 4.30 5 2 32.92/ 32.92
3 7 0.649 0.161 0.980 +23.06 4.06 6 1 31.80/ 31.80
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.567421 3
2 23.804927 2
3 23.058722 1
$$
SET #1 of 32 TRIAL #139 of 153
------------------------------
Search Euler = 267.2 144.0 317.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9967
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1571 (4.80)
Highest Score (Z-score): 35.002 (4.76)
Lowest Score (Z-score): -7.41693 (-4.08)
Finding symmetry equivalents...
Done
937 unique interpolated peaks in FTF
Storing points...
Done
937 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.391 0.929 0.968 35.1700 4.80
2 0.391 0.928 0.968 35.1632 4.80
3 0.335 0.025 0.542 32.0545 4.15
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.169976
2 35.163219
3 32.054467
4 31.568958
5 31.557455
6 31.008007
7 30.948936
8 30.947523
9 30.939132
10 30.898235
11 30.880156
12 30.665673
13 29.409267
14 29.373577
15 29.241079
16 29.240551
17 29.173577
18 28.893463
19 28.582601
20 28.498591
21 28.469218
22 28.171361
23 28.141309
24 27.759582
25 27.710497
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #139 of 153
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #139 of 153
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.391 0.928 0.968 +25.96 4.80 0 2 35.16/ 35.17
2 3 0.335 0.025 0.542 +23.74 4.15 12 1 32.05/ 32.05
3 5 0.426 0.089 0.016 +22.19 4.04 3 2 31.56/ 31.57
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.964222 2
2 23.744724 1
3 22.189247 2
$$
SET #1 of 32 TRIAL #140 of 153
------------------------------
Search Euler = 309.6 94.9 185.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4242
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7068 (4.85)
Highest Score (Z-score): 31.9896 (4.19)
Lowest Score (Z-score): -9.80406 (-4.44)
Finding symmetry equivalents...
Done
892 unique interpolated peaks in FTF
Storing points...
Done
892 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.090 0.058 0.121 32.1311 4.21
2 0.089 0.056 0.121 32.1191 4.21
3 0.441 0.117 0.522 31.2200 4.03
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.131136
2 32.119058
3 31.219952
4 31.202185
5 30.567046
6 30.425911
7 30.410568
8 30.031002
9 30.015849
10 30.007289
11 29.149212
12 28.912965
13 28.905599
14 28.686507
15 28.666488
16 28.392509
17 28.351613
18 28.304836
19 28.303585
20 28.301772
21 28.271735
22 28.255598
23 28.186516
24 27.746919
25 27.723468
26 27.643284
27 27.602719
28 27.494415
29 27.477716
30 27.303068
31 27.294383
32 27.280537
33 27.238861
34 27.170275
35 27.159699
36 27.036779
37 27.035530
38 26.590884
39 26.485142
40 26.478623
41 26.458485
42 26.449801
43 26.434945
44 26.340612
45 26.330083
46 26.191081
47 26.057425
48 25.917518
49 25.910730
50 25.822571
51 25.809717
52 25.748800
53 25.730038
54 25.687246
55 25.618041
56 25.609870
57 25.585173
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #140 of 153
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #140 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.089 0.056 0.121 +23.42 4.21 0 2 32.12/ 32.13
2 4 0.441 0.117 0.522 +21.78 4.02 12 2 31.20/ 31.22
3 5 0.738 0.156 0.540 +21.08 3.89 14 1 30.57/ 30.57
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.423073 2
2 21.775685 2
3 21.075289 1
$$
SET #1 of 32 TRIAL #141 of 153
------------------------------
Search Euler = 309.9 24.2 265.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.808
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3554 (4.59)
Highest Score (Z-score): 31.0348 (4.07)
Lowest Score (Z-score): -5.4647 (-3.89)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 96 sites over 67.5% of top
96 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.346 0.675 0.085 31.0782 4.08
2 0.584 0.170 0.068 30.8366 4.03
3 0.583 0.169 0.067 30.8035 4.02
#SITES = 96: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.078241
2 30.836631
3 30.803465
4 30.147977
5 30.106899
6 29.849559
7 29.674857
8 29.403370
9 29.349191
10 29.232647
11 29.047401
12 29.027638
13 29.023501
14 28.996519
15 28.707535
16 28.697877
17 28.692954
18 28.613936
19 27.703291
20 27.699286
21 27.683788
22 27.668078
23 27.652867
24 27.485985
25 27.426098
26 27.332044
27 27.218142
28 27.158166
29 27.099617
30 27.099401
31 26.981990
32 26.927919
33 26.876286
34 26.863215
35 26.819258
36 26.767470
37 26.742737
38 26.723376
39 26.524866
40 26.510018
41 26.498815
42 26.464258
43 26.394734
44 26.363581
45 26.363384
46 26.342047
47 26.338252
48 26.301336
49 26.293881
50 26.281527
51 26.259281
52 26.096502
53 26.092157
54 26.087797
55 26.081125
56 26.045451
57 26.004836
58 26.002621
59 25.963238
60 25.954309
61 25.889823
62 25.844729
63 25.804577
64 25.799212
65 25.727543
66 25.705889
67 25.690303
68 25.670079
69 25.650187
70 25.644282
71 25.642410
72 25.625387
73 25.583867
74 25.465183
75 25.450854
76 25.443906
77 25.436061
78 25.419779
79 25.406099
80 25.390980
81 25.382425
82 25.362605
83 25.343243
84 25.341814
85 25.267121
86 25.238902
87 25.221566
88 25.207174
89 25.194812
90 25.193375
91 25.181921
92 25.152599
93 25.137068
94 25.103706
95 25.062204
96 25.030444
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #141 of 153
0% 100%
|==| DONE
Top 96 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #141 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.584 0.170 0.068 +22.61 4.03 0 2 30.84/ 30.84
2 6 0.827 0.816 0.853 +22.37 3.82 12 2 29.85/ 29.85
3 1 0.346 0.675 0.085 +22.29 4.08 9 1 31.08/ 31.08
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.612943 2
2 22.370341 2
3 22.292434 1
$$
SET #1 of 32 TRIAL #142 of 153
------------------------------
Search Euler = 352.4 7.1 237.6, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.973
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9386 (4.57)
Highest Score (Z-score): 33.2128 (4.43)
Lowest Score (Z-score): -7.11036 (-4.39)
Finding symmetry equivalents...
Done
930 unique interpolated peaks in FTF
Storing points...
Done
930 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.314 0.069 0.174 33.3346 4.46
2 0.222 0.055 0.965 32.9053 4.37
3 0.222 0.054 0.964 32.8991 4.37
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.334590
2 32.905281
3 32.899090
4 31.803829
5 31.742781
6 30.517090
7 30.510213
8 30.194714
9 30.181710
10 30.179247
11 29.782586
12 29.444276
13 29.397564
14 29.375099
15 29.049172
16 28.863755
17 28.854982
18 28.851268
19 28.825735
20 28.717925
21 28.714188
22 28.497295
23 28.457681
24 28.430938
25 28.420720
26 28.411111
27 28.406393
28 28.372757
29 28.221293
30 28.216853
31 28.149138
32 28.004701
33 27.945794
34 27.875335
35 27.867793
36 27.563256
37 27.457767
38 27.451164
39 27.416221
40 27.415856
41 27.384761
42 27.294024
43 27.208067
44 27.134451
45 27.099029
46 27.086482
47 26.965603
48 26.838735
49 26.815887
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #142 of 153
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #142 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.314 0.069 0.174 +25.11 4.46 0 1 33.33/ 33.33
2 3 0.222 0.054 0.964 +23.56 4.37 6 2 32.90/ 32.91
3 4 0.561 0.275 0.278 +23.33 4.13 5 1 31.80/ 31.80
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.106927 1
2 23.562655 2
3 23.327430 1
$$
SET #1 of 32 TRIAL #143 of 153
------------------------------
Search Euler = 263.5 106.3 125.3, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.422
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0988 (4.83)
Highest Score (Z-score): 33.1069 (4.35)
Lowest Score (Z-score): -7.5393 (-4.07)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.745 0.862 0.994 33.2835 4.39
2 0.745 0.862 0.994 33.2508 4.38
3 0.285 0.246 0.109 33.2178 4.37
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.283502
2 33.250788
3 33.217816
4 33.214203
5 30.204784
6 30.195527
7 30.180578
8 29.902130
9 29.575153
10 29.286945
11 29.269284
12 29.198257
13 28.925130
14 28.536576
15 28.516419
16 28.431300
17 28.409576
18 28.307425
19 28.269599
20 28.127632
21 28.111412
22 28.060238
23 28.004059
24 28.000747
25 27.885265
26 27.842804
27 27.822784
28 27.818762
29 27.796824
30 27.787636
31 27.754776
32 27.701483
33 27.636002
34 27.476090
35 27.474180
36 27.440491
37 27.250388
38 27.202872
39 27.184436
40 27.178425
41 27.049648
42 27.013457
43 26.984492
44 26.981389
45 26.979519
46 26.970618
47 26.963740
48 26.940971
49 26.901935
50 26.901332
51 26.900077
52 26.898488
53 26.830470
54 26.781300
55 26.780118
56 26.773792
57 26.760231
58 26.744119
59 26.720182
60 26.710338
61 26.697849
62 26.687547
63 26.664705
64 26.635973
65 26.632502
66 26.630705
67 26.594954
68 26.590225
69 26.578445
70 26.551007
71 26.534224
72 26.437110
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #143 of 153
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #143 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.284 0.245 0.108 +24.48 4.37 0 2 33.21/ 33.22
2 1 0.745 0.862 0.994 +24.13 4.39 10 2 33.28/ 33.28
3 12 0.040 0.877 0.495 +21.36 3.54 14 1 29.20/ 29.20
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.482213 2
2 24.132660 2
3 21.364712 1
$$
SET #1 of 32 TRIAL #144 of 153
------------------------------
Search Euler = 56.0 113.0 337.5, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9754
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4745 (4.93)
Highest Score (Z-score): 30.7786 (3.91)
Lowest Score (Z-score): -7.65462 (-3.88)
Finding symmetry equivalents...
Done
825 unique interpolated peaks in FTF
Storing points...
Done
825 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.132 0.027 0.382 30.8929 3.94
2 0.145 0.037 0.387 30.4196 3.84
3 0.892 0.664 0.027 30.2541 3.81
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.892854
2 30.419615
3 30.254069
4 30.252316
5 30.197961
6 29.126658
7 28.930258
8 28.917859
9 28.646077
10 28.592406
11 28.568396
12 28.530091
13 28.381030
14 28.219551
15 28.119198
16 27.792356
17 27.763200
18 27.752431
19 27.737715
20 27.695924
21 27.680459
22 27.642624
23 27.318467
24 27.314703
25 27.001821
26 26.984210
27 26.948027
28 26.896091
29 26.852608
30 26.820232
31 26.813588
32 26.565563
33 26.559873
34 26.520569
35 26.478329
36 26.477671
37 26.456682
38 26.391655
39 26.256424
40 26.244008
41 26.223915
42 26.223441
43 26.080838
44 26.073412
45 26.048680
46 26.025582
47 26.016909
48 25.911257
49 25.863968
50 25.847156
51 25.810313
52 25.717148
53 25.606137
54 25.604997
55 25.516400
56 25.498342
57 25.433023
58 25.430426
59 25.393428
60 25.358834
61 25.350060
62 25.321316
63 25.288523
64 25.280465
65 25.259480
66 25.201003
67 25.174988
68 25.157196
69 25.107659
70 25.023965
71 25.015540
72 24.944913
73 24.864773
74 24.785606
75 24.769599
76 24.762149
77 24.740041
78 24.739486
79 24.731662
80 24.716735
81 24.701149
82 24.695354
83 24.695237
84 24.672005
85 24.669124
86 24.660667
87 24.654368
88 24.651020
89 24.620345
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #144 of 153
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #144 of 153
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.891 0.662 0.026 +21.70 3.80 0 3 30.20/ 30.25
2 1 0.132 0.027 0.382 +21.35 3.94 10 2 30.89/ 30.89
3 11 0.833 0.183 0.171 +19.87 3.46 11 1 28.57/ 28.57
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.695818 3
2 21.347279 2
3 19.874530 1
$$
SET #1 of 32 TRIAL #145 of 153
------------------------------
Search Euler = 273.6 120.1 121.4, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9384
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8941 (4.66)
Highest Score (Z-score): 32.1582 (4.13)
Lowest Score (Z-score): -6.9744 (-4.26)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.495 0.836 0.990 32.2049 4.14
2 0.482 0.827 0.982 31.8450 4.07
3 0.502 0.848 0.999 31.7309 4.04
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.204861
2 31.844972
3 31.730906
4 31.054239
5 30.866578
6 30.865395
7 30.852316
8 30.844833
9 30.762684
10 30.752131
11 30.301459
12 29.931051
13 29.907209
14 29.888126
15 29.593757
16 29.395744
17 29.390581
18 29.369502
19 29.009526
20 28.850863
21 28.843007
22 28.611895
23 28.576536
24 28.549825
25 28.285084
26 28.279684
27 28.270331
28 28.249432
29 28.240086
30 28.006440
31 27.839249
32 27.816775
33 27.732190
34 27.649450
35 27.617334
36 27.558841
37 27.548289
38 27.484716
39 27.461781
40 27.424146
41 27.393160
42 27.243316
43 27.155791
44 27.109371
45 27.069256
46 27.055772
47 27.027301
48 27.026647
49 27.018057
50 27.016418
51 27.001312
52 26.987440
53 26.938112
54 26.914095
55 26.893752
56 26.877777
57 26.786413
58 26.738706
59 26.720961
60 26.675228
61 26.655256
62 26.619422
63 26.572112
64 26.566429
65 26.507038
66 26.505711
67 26.257558
68 26.159804
69 26.078788
70 26.042915
71 26.017680
72 25.985061
73 25.965632
74 25.935794
75 25.929103
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #145 of 153
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #145 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.495 0.836 0.990 +23.40 4.14 0 4 32.20/ 32.20
2 9 0.754 0.287 0.169 +22.19 3.83 8 2 30.76/ 30.76
3 6 0.506 0.614 0.979 +21.89 3.86 5 2 30.87/ 30.87
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.404686 4
2 22.189389 2
3 21.892278 2
$$
SET #1 of 32 TRIAL #146 of 153
------------------------------
Search Euler = 97.8 134.0 137.7, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2532
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1076 (5.01)
Highest Score (Z-score): 35.2009 (4.81)
Lowest Score (Z-score): -10.7555 (-4.36)
Finding symmetry equivalents...
Done
871 unique interpolated peaks in FTF
Storing points...
Done
871 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.491 0.957 0.024 35.2064 4.81
2 0.502 0.968 0.031 34.3492 4.64
3 0.763 0.466 0.012 34.0934 4.59
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.206394
2 34.349188
3 34.093367
4 32.939327
5 32.936354
6 32.920050
7 32.864132
8 32.843964
9 32.353215
10 32.315955
11 32.306913
12 30.955261
13 30.427592
14 30.290711
15 30.208454
16 30.196439
17 30.009026
18 29.259540
19 28.877366
20 28.735328
21 28.712905
22 28.703054
23 28.691011
24 28.384478
25 28.009206
26 28.003711
27 27.999734
28 27.960826
29 27.766827
30 27.747285
31 27.600856
32 27.488300
33 27.447124
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #146 of 153
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #146 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.491 0.957 0.024 +24.05 4.81 0 2 35.21/ 35.21
2 3 0.763 0.466 0.012 +23.91 4.59 9 1 34.09/ 34.09
3 7 0.235 0.008 0.012 +23.62 4.34 6 6 32.86/ 32.94
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.047416 2
2 23.908980 1
3 23.621154 6
$$
SET #1 of 32 TRIAL #147 of 153
------------------------------
Search Euler = 69.0 64.5 342.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2273
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7148 (4.87)
Highest Score (Z-score): 31.1222 (3.99)
Lowest Score (Z-score): -7.80864 (-4.01)
Finding symmetry equivalents...
Done
882 unique interpolated peaks in FTF
Storing points...
Done
882 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 111 sites over 67.5% of top
111 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.524 0.236 0.874 31.2083 4.00
2 0.523 0.235 0.874 31.2053 4.00
3 0.460 0.051 0.125 30.6524 3.89
#SITES = 111: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.208306
2 31.205299
3 30.652423
4 30.556478
5 30.213814
6 30.190839
7 29.998318
8 29.921237
9 29.700143
10 29.680365
11 29.575940
12 29.563015
13 29.556373
14 29.238261
15 29.011695
16 29.002791
17 28.769710
18 28.714488
19 28.374919
20 28.165837
21 28.083121
22 28.077073
23 28.056490
24 28.049222
25 28.042810
26 28.031479
27 28.027320
28 28.009281
29 27.963498
30 27.876844
31 27.867527
32 27.842283
33 27.738652
34 27.702692
35 27.530047
36 27.498089
37 27.491442
38 27.428641
39 27.421960
40 27.348692
41 27.327650
42 27.257306
43 27.179205
44 27.051646
45 27.013210
46 26.992051
47 26.965035
48 26.836021
49 26.779620
50 26.771322
51 26.694032
52 26.680697
53 26.641267
54 26.631483
55 26.545552
56 26.538570
57 26.509564
58 26.485762
59 26.478208
60 26.453622
61 26.414525
62 26.277867
63 26.229838
64 26.162066
65 26.105823
66 26.092956
67 26.081900
68 26.079988
69 26.076506
70 26.028533
71 26.011980
72 25.972122
73 25.944656
74 25.937076
75 25.730405
76 25.700612
77 25.682988
78 25.682861
79 25.672639
80 25.612046
81 25.607727
82 25.597973
83 25.587069
84 25.575927
85 25.533240
86 25.501214
87 25.495576
88 25.474450
89 25.471062
90 25.470697
91 25.466865
92 25.442785
93 25.395842
94 25.393081
95 25.384434
96 25.348314
97 25.337794
98 25.315029
99 25.293100
100 25.277347
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #147 of 153
0% 100%
|==| DONE
Top 111 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #147 of 153
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.524 0.236 0.874 +22.08 4.00 0 2 31.21/ 31.21
2 7 0.675 0.196 0.030 +22.01 3.76 5 2 30.00/ 30.00
3 6 0.715 0.276 0.098 +20.66 3.79 7 2 30.19/ 30.21
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.083775 2
2 22.011644 2
3 20.662829 2
$$
SET #1 of 32 TRIAL #148 of 153
------------------------------
Search Euler = 36.1 107.4 22.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3603
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4614 (4.55)
Highest Score (Z-score): 32.296 (4.36)
Lowest Score (Z-score): -6.57669 (-4.18)
Finding symmetry equivalents...
Done
1087 unique interpolated peaks in FTF
Storing points...
Done
1087 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.487 0.094 0.202 32.4251 4.39
2 0.487 0.093 0.202 32.4216 4.39
3 0.715 0.039 0.173 30.2593 3.91
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.425065
2 32.421555
3 30.259272
4 30.194059
5 30.183789
6 30.047847
7 29.865298
8 29.800882
9 29.537894
10 29.444869
11 29.392690
12 29.380746
13 28.770310
14 28.402217
15 28.387710
16 28.200423
17 28.159957
18 28.152948
19 28.136601
20 28.085885
21 28.070272
22 28.049185
23 28.045591
24 28.042558
25 27.736790
26 27.723353
27 27.664152
28 27.527696
29 27.510809
30 27.330510
31 27.324553
32 27.161508
33 27.155173
34 27.004366
35 26.986604
36 26.860446
37 26.855832
38 26.786006
39 26.508506
40 26.490598
41 26.440308
42 26.424723
43 26.419730
44 26.417142
45 26.399799
46 26.346774
47 26.346048
48 26.267531
49 26.220303
50 26.210282
51 26.138046
52 26.137154
53 26.132765
54 26.087414
55 25.997713
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #148 of 153
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #148 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.487 0.094 0.202 +23.93 4.39 0 2 32.43/ 32.43
2 4 0.051 0.199 0.672 +22.11 3.90 15 3 30.19/ 30.19
3 6 0.677 0.877 0.101 +21.87 3.87 8 2 30.05/ 30.05
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.928832 2
2 22.109898 3
3 21.869969 2
$$
SET #1 of 32 TRIAL #149 of 153
------------------------------
Search Euler = 185.4 162.8 244.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3476
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0964 (4.84)
Highest Score (Z-score): 32.6396 (4.25)
Lowest Score (Z-score): -8.06419 (-4.17)
Finding symmetry equivalents...
Done
925 unique interpolated peaks in FTF
Storing points...
Done
925 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.518 0.980 0.834 32.7757 4.28
2 0.962 0.479 0.369 31.1352 3.94
3 0.463 0.849 0.115 31.0717 3.92
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.775670
2 31.135153
3 31.071668
4 30.980736
5 30.822064
6 29.513887
7 29.273331
8 29.014664
9 28.674814
10 28.647755
11 28.634151
12 28.590196
13 28.569055
14 28.546561
15 28.388761
16 28.365230
17 28.362547
18 28.352130
19 28.300999
20 28.297386
21 28.159790
22 28.037956
23 27.944655
24 27.926706
25 27.866724
26 27.837473
27 27.790614
28 27.643816
29 27.472291
30 27.452021
31 27.439988
32 27.435986
33 27.408171
34 27.373729
35 27.288296
36 27.284863
37 27.238770
38 27.105654
39 27.011861
40 26.981165
41 26.875396
42 26.848250
43 26.632827
44 26.625892
45 26.624720
46 26.613977
47 26.598208
48 26.455897
49 26.388385
50 26.379907
51 26.379161
52 26.370909
53 26.364156
54 26.313746
55 26.278198
56 26.259432
57 26.258548
58 26.258159
59 26.250525
60 26.209903
61 26.168499
62 26.162332
63 26.138961
64 26.134422
65 26.056434
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #149 of 153
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #149 of 153
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.518 0.980 0.834 +23.30 4.28 0 1 32.78/ 32.78
2 2 0.962 0.479 0.369 +22.30 3.94 14 1 31.14/ 31.14
3 5 0.433 0.248 0.021 +21.87 3.87 8 1 30.82/ 30.82
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.302551 1
2 22.298187 1
3 21.867238 1
$$
SET #1 of 32 TRIAL #150 of 153
------------------------------
Search Euler = 329.1 74.5 196.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1297
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.358 (4.55)
Highest Score (Z-score): 32.196 (4.36)
Lowest Score (Z-score): -6.42227 (-4.13)
Finding symmetry equivalents...
Done
1181 unique interpolated peaks in FTF
Storing points...
Done
1181 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.706 0.683 0.549 32.3059 4.38
2 0.189 0.187 0.650 29.8078 3.84
3 0.612 0.319 0.086 28.7398 3.60
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.305853
2 29.807755
3 28.739803
4 28.674014
5 28.667605
6 28.487439
7 28.457113
8 28.432045
9 28.430572
10 28.179194
11 27.944200
12 27.860060
13 27.811823
14 27.636818
15 27.556721
16 27.554682
17 27.522743
18 27.509991
19 27.307986
20 27.149084
21 27.110688
22 27.105960
23 27.086618
24 27.068383
25 27.053791
26 27.040215
27 26.987336
28 26.892996
29 26.815917
30 26.652268
31 26.585008
32 26.514294
33 26.497940
34 26.365460
35 26.344673
36 26.327627
37 26.312713
38 26.304584
39 26.215989
40 26.208998
41 26.204528
42 26.190626
43 26.134669
44 26.096779
45 26.068308
46 26.046883
47 26.041983
48 25.955731
49 25.926989
50 25.926665
51 25.921713
52 25.920389
53 25.914833
54 25.908299
55 25.889018
56 25.886832
57 25.872719
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #150 of 153
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #150 of 153
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.706 0.683 0.549 +24.43 4.38 0 1 32.31/ 32.31
2 2 0.189 0.187 0.650 +21.68 3.84 10 1 29.81/ 29.81
3 4 0.421 0.205 0.565 +20.63 3.59 9 2 28.67/ 28.67
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.427915 1
2 21.678059 1
3 20.633769 2
$$
SET #1 of 32 TRIAL #151 of 153
------------------------------
Search Euler = 334.6 74.8 195.2, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1552
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3843 (4.57)
Highest Score (Z-score): 30.0668 (3.87)
Lowest Score (Z-score): -7.13913 (-4.28)
Finding symmetry equivalents...
Done
1076 unique interpolated peaks in FTF
Storing points...
Done
1076 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 135 sites over 67.5% of top
135 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.702 0.689 0.551 30.1255 3.89
2 0.633 0.864 0.972 29.9731 3.85
3 0.634 0.864 0.972 29.9729 3.85
#SITES = 135: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.125452
2 29.973070
3 29.972863
4 29.756493
5 28.588786
6 28.579314
7 28.517468
8 28.495260
9 28.299364
10 28.263063
11 28.253225
12 28.232044
13 28.218534
14 28.181035
15 28.135857
16 27.584997
17 27.462356
18 27.442629
19 27.408931
20 27.376755
21 27.335095
22 27.325822
23 27.322902
24 27.316344
25 27.286848
26 27.213347
27 27.201741
28 27.167592
29 27.080882
30 27.034787
31 26.898528
32 26.760672
33 26.755041
34 26.741723
35 26.468426
36 26.422251
37 26.231488
38 26.190939
39 26.172703
40 26.121708
41 26.116045
42 26.089801
43 26.069428
44 26.054257
45 26.026823
46 25.991607
47 25.985053
48 25.927936
49 25.908722
50 25.891602
51 25.888209
52 25.887878
53 25.864923
54 25.835176
55 25.826282
56 25.812673
57 25.807148
58 25.804954
59 25.787790
60 25.782660
61 25.781982
62 25.721394
63 25.716193
64 25.634412
65 25.613952
66 25.608720
67 25.565222
68 25.551106
69 25.511160
70 25.504665
71 25.474571
72 25.452601
73 25.358491
74 25.327868
75 25.292667
76 25.199835
77 25.189467
78 25.179600
79 25.170019
80 25.167136
81 25.162408
82 25.159333
83 25.131981
84 25.130975
85 25.072359
86 25.066164
87 25.052305
88 25.049003
89 25.044426
90 25.019951
91 25.019244
92 24.965476
93 24.958916
94 24.957832
95 24.951126
96 24.942833
97 24.941719
98 24.934700
99 24.925116
100 24.903251
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #151 of 153
0% 100%
|==| DONE
Top 135 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #151 of 153
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 65 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.702 0.689 0.551 +22.47 3.89 0 1 30.13/ 30.13
2 3 0.634 0.864 0.972 +21.67 3.85 12 2 29.97/ 29.97
3 4 0.193 0.193 0.651 +21.41 3.81 10 1 29.76/ 29.76
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.471300 1
2 21.669064 2
3 21.407681 1
$$
SET #1 of 32 TRIAL #152 of 153
------------------------------
Search Euler = 70.6 73.6 338.8, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0802
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3859 (4.96)
Highest Score (Z-score): 33.8538 (4.53)
Lowest Score (Z-score): -9.1447 (-4.14)
Finding symmetry equivalents...
Done
864 unique interpolated peaks in FTF
Storing points...
Done
864 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.458 0.042 0.116 34.0123 4.56
2 0.234 0.808 0.128 32.8420 4.32
3 0.633 0.898 0.984 32.3791 4.23
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.012278
2 32.841952
3 32.379090
4 32.354481
5 31.017282
6 31.010402
7 30.620082
8 30.596275
9 30.138604
10 30.129196
11 30.129099
12 30.122860
13 30.100997
14 29.947530
15 29.867440
16 29.228878
17 29.150943
18 28.955169
19 28.902132
20 28.216661
21 27.966422
22 27.927686
23 27.904113
24 27.793204
25 27.668366
26 27.593587
27 27.562083
28 27.492064
29 27.458796
30 27.313002
31 27.306731
32 27.279406
33 27.222289
34 27.213542
35 27.188878
36 27.098313
37 27.064411
38 27.037755
39 26.899787
40 26.731660
41 26.723956
42 26.686119
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #152 of 153
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #152 of 153
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.458 0.042 0.116 +23.69 4.56 0 1 34.01/ 34.01
2 2 0.234 0.808 0.128 +23.26 4.32 5 1 32.84/ 32.84
3 4 0.634 0.899 0.984 +22.70 4.22 7 2 32.35/ 32.38
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.693483 1
2 23.262252 1
3 22.703094 2
$$
SET #1 of 32 TRIAL #153 of 153
------------------------------
Search Euler = 326.1 169.7 100.0, Ensemble = autoMR
ANNOTATION: RFZ=4.3 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 92.4 111.0 138.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.4121
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.9428
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6522 (4.74)
Highest Score (Z-score): 30.8212 (4.04)
Lowest Score (Z-score): -8.32668 (-4.21)
Finding symmetry equivalents...
Done
845 unique interpolated peaks in FTF
Storing points...
Done
845 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 99 sites over 67.5% of top
99 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.052 0.468 0.919 30.8960 4.06
2 0.007 0.016 0.314 30.2401 3.92
3 0.808 0.433 0.927 29.7698 3.82
#SITES = 99: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.896047
2 30.240098
3 29.769835
4 29.715258
5 29.520206
6 29.517527
7 29.497047
8 29.422670
9 29.006164
10 28.911421
11 28.860143
12 28.805045
13 28.781043
14 28.773322
15 28.749093
16 28.219593
17 28.207728
18 28.158503
19 28.129329
20 28.123978
21 28.090624
22 28.019166
23 28.010496
24 27.982958
25 27.782425
26 27.719038
27 27.688559
28 27.658813
29 27.629214
30 27.599932
31 27.585687
32 27.467273
33 27.246412
34 27.216720
35 27.193073
36 27.192009
37 27.112063
38 27.084849
39 27.082541
40 27.048659
41 26.953067
42 26.939683
43 26.919160
44 26.897180
45 26.851650
46 26.826818
47 26.760211
48 26.681607
49 26.606492
50 26.604064
51 26.561862
52 26.415496
53 26.404130
54 26.385086
55 26.304015
56 26.258869
57 26.191700
58 25.933469
59 25.932731
60 25.924382
61 25.864335
62 25.832282
63 25.754747
64 25.647955
65 25.575309
66 25.441107
67 25.416005
68 25.390712
69 25.298976
70 25.161210
71 25.155592
72 25.150527
73 25.085360
74 25.075582
75 25.071509
76 25.038541
77 25.029206
78 24.970360
79 24.959699
80 24.949782
81 24.919689
82 24.917140
83 24.905322
84 24.894230
85 24.883618
86 24.875653
87 24.873510
88 24.855015
89 24.843104
90 24.825723
91 24.814824
92 24.804326
93 24.776339
94 24.769156
95 24.753300
96 24.737846
97 24.724947
98 24.717411
99 24.707246
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #1 of 32 TRIAL #153 of 153
0% 100%
|==| DONE
Top 99 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #1 of 32 TRIAL #153 of 153
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.007 0.016 0.314 +21.64 3.92 0 1 30.24/ 30.24
2 1 0.052 0.468 0.919 +21.63 4.06 14 1 30.90/ 30.90
3 8 0.294 0.454 0.943 +20.73 3.75 14 1 29.42/ 29.42
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.640701 1
2 21.629625 1
3 20.729706 1
$$
-----------------------------
TRANSLATION FUNCTION #2 OF 32
-----------------------------
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Set #2: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
This TF set has 107 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 275.2 115.1 138.1 autoMR
2 273.0 114.5 130.3 autoMR
3 100.4 66.8 131.8 autoMR
4 91.9 110.2 136.6 autoMR
5 272.4 115.1 146.5 autoMR
6 275.2 74.5 129.5 autoMR
7 273.3 75.9 135.7 autoMR
8 90.9 107.3 140.7 autoMR
9 260.8 111.9 318.6 autoMR
10 273.3 88.9 142.0 autoMR
11 97.8 63.4 136.4 autoMR
12 90.5 78.7 140.0 autoMR
13 276.9 99.1 144.0 autoMR
14 273.4 117.3 125.9 autoMR
15 275.0 91.9 137.8 autoMR
16 274.0 103.6 145.9 autoMR
17 267.2 111.2 126.6 autoMR
18 272.9 68.3 129.7 autoMR
19 202.1 172.1 256.5 autoMR
20 89.5 73.6 138.8 autoMR
21 81.2 71.9 328.2 autoMR
22 275.7 92.4 145.2 autoMR
23 89.0 67.2 321.7 autoMR
24 92.7 113.1 132.4 autoMR
25 199.7 172.7 248.8 autoMR
26 97.7 63.1 128.5 autoMR
27 92.1 28.0 137.0 autoMR
28 261.2 113.1 312.0 autoMR
29 96.5 32.6 131.4 autoMR
30 89.9 104.7 127.6 autoMR
31 192.8 2.4 46.8 autoMR
32 271.3 112.3 150.4 autoMR
33 75.9 72.0 336.5 autoMR
34 83.5 67.0 329.8 autoMR
35 84.3 24.9 141.2 autoMR
36 78.6 78.4 329.1 autoMR
37 86.0 73.9 322.8 autoMR
38 256.3 108.5 322.1 autoMR
39 95.7 38.4 134.3 autoMR
40 93.9 69.4 316.4 autoMR
41 125.9 5.9 112.9 autoMR
42 268.8 109.9 119.6 autoMR
43 259.3 118.9 320.0 autoMR
44 91.7 61.9 322.9 autoMR
45 255.4 111.4 326.3 autoMR
46 276.7 112.6 124.3 autoMR
47 243.2 4.9 352.7 autoMR
48 99.4 71.7 125.2 autoMR
49 61.3 109.5 332.1 autoMR
50 60.4 114.7 331.2 autoMR
51 203.3 171.5 263.0 autoMR
52 66.2 4.5 170.0 autoMR
53 43.5 171.0 266.1 autoMR
54 90.6 107.5 123.3 autoMR
55 81.7 77.8 320.1 autoMR
56 78.5 59.8 336.6 autoMR
57 81.3 81.7 325.6 autoMR
58 41.4 169.2 274.6 autoMR
59 65.3 114.1 330.3 autoMR
60 273.4 110.7 118.2 autoMR
61 263.9 156.1 310.1 autoMR
62 275.2 132.5 140.0 autoMR
63 327.3 8.7 82.4 autoMR
64 146.0 10.8 93.2 autoMR
65 196.2 173.0 240.0 autoMR
66 42.9 170.2 270.8 autoMR
67 60.1 176.1 284.7 autoMR
68 62.9 108.3 339.2 autoMR
69 292.9 6.5 115.0 autoMR
70 39.0 168.2 277.5 autoMR
71 275.1 100.3 134.1 autoMR
72 267.5 104.3 128.3 autoMR
73 21.7 165.1 262.0 autoMR
74 317.0 177.1 190.0 autoMR
75 241.5 175.7 106.6 autoMR
76 246.6 81.3 349.9 autoMR
77 73.9 76.6 334.7 autoMR
78 191.0 166.5 255.6 autoMR
79 67.4 78.7 354.5 autoMR
80 260.7 149.5 314.4 autoMR
81 293.6 5.7 299.7 autoMR
82 229.7 176.2 100.1 autoMR
83 279.5 9.2 119.3 autoMR
84 278.7 123.5 151.9 autoMR
85 72.3 66.0 344.7 autoMR
86 245.4 84.2 354.4 autoMR
87 74.0 75.2 340.9 autoMR
88 273.6 120.1 121.4 autoMR
89 23.8 166.9 253.6 autoMR
90 278.1 111.5 116.8 autoMR
91 66.0 111.2 326.0 autoMR
92 343.1 78.0 200.5 autoMR
93 249.8 82.3 342.8 autoMR
94 185.4 162.8 244.2 autoMR
95 242.5 80.3 357.0 autoMR
96 94.4 130.7 133.2 autoMR
97 86.9 169.9 132.5 autoMR
98 70.6 72.5 345.4 autoMR
99 61.4 83.0 1.7 autoMR
100 94.9 144.4 142.9 autoMR
101 95.3 108.4 122.0 autoMR
102 329.7 17.9 257.1 autoMR
103 36.1 107.4 22.8 autoMR
104 284.3 5.3 110.7 autoMR
105 91.0 105.7 117.3 autoMR
106 327.8 61.4 322.1 autoMR
107 40.8 103.1 25.1 autoMR
SET #2 of 32 TRIAL #1 of 107
----------------------------
Search Euler = 275.2 115.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0158
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.7492 (4.49)
Highest Score (Z-score): 39.8895 (4.26)
Lowest Score (Z-score): 3.78831 (-3.78)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.233 0.478 0.482 39.9594 4.28
2 0.234 0.481 0.485 39.8871 4.26
3 0.230 0.470 0.475 39.8337 4.25
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.959383
2 39.887062
3 39.833719
4 39.520821
5 39.518011
6 39.513574
7 39.483370
8 39.472849
9 39.209643
10 39.188191
11 38.506111
12 38.081774
13 37.893555
14 37.856657
15 37.460871
16 37.297844
17 37.291413
18 37.153752
19 37.084882
20 37.078168
21 36.999919
22 36.769205
23 36.149655
24 36.131182
25 36.101020
26 36.076554
27 36.055086
28 35.835168
29 35.824053
30 35.787650
31 35.778071
32 35.647608
33 35.635461
34 35.443733
35 35.418198
36 35.268892
37 35.254093
38 35.069501
39 35.024237
40 34.878194
41 34.851905
42 34.775270
43 34.765983
44 34.516811
45 34.492384
46 34.490392
47 34.435681
48 34.368926
49 34.351964
50 34.337371
51 34.305106
52 34.291193
53 34.271986
54 34.234496
55 34.198371
56 34.196233
57 34.140348
58 34.130673
59 34.094076
60 34.047119
61 34.035230
62 34.021905
63 34.000103
64 33.955456
65 33.951259
66 33.917974
67 33.907847
68 33.865733
69 33.855929
70 33.830334
71 33.819461
72 33.812433
73 33.803050
74 33.798848
75 33.789105
76 33.764330
77 33.745978
78 33.744207
79 33.723516
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #1 of 107
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #1 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.234 0.481 0.485 +31.04 4.26 0 3 39.89/ 39.96
2 7 0.243 0.455 0.455 +30.82 4.17 1 5 39.48/ 39.52
3 10 0.243 0.868 0.696 +30.27 4.11 9 3 39.19/ 39.21
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.042639 3
2 30.815728 5
3 30.265014 3
$$
SET #2 of 32 TRIAL #2 of 107
----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.895
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.257 (4.57)
Highest Score (Z-score): 38.5963 (4.23)
Lowest Score (Z-score): 0.656285 (-4.07)
Finding symmetry equivalents...
Done
992 unique interpolated peaks in FTF
Storing points...
Done
992 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.227 0.481 0.489 38.6236 4.24
2 0.226 0.481 0.489 38.6155 4.24
3 0.215 0.469 0.482 38.1478 4.13
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.623554
2 38.615464
3 38.147792
4 38.059981
5 37.555387
6 37.546065
7 37.157477
8 37.087928
9 37.009316
10 36.841760
11 36.760534
12 36.284705
13 35.998910
14 35.956182
15 35.913779
16 35.560052
17 35.554374
18 35.550615
19 35.454777
20 35.328725
21 35.301596
22 35.284181
23 35.084369
24 35.069527
25 34.846272
26 34.825443
27 34.742619
28 34.736962
29 34.720025
30 34.524733
31 34.479175
32 34.456057
33 34.395437
34 34.321156
35 34.319904
36 34.279365
37 34.275277
38 34.252046
39 34.011513
40 33.985384
41 33.923342
42 33.885221
43 33.764983
44 33.751981
45 33.612774
46 33.610588
47 33.561221
48 33.544111
49 33.481059
50 33.456972
51 33.274804
52 33.255157
53 33.157337
54 33.119625
55 33.001175
56 32.952101
57 32.902599
58 32.893791
59 32.889112
60 32.857368
61 32.818756
62 32.815759
63 32.803958
64 32.793741
65 32.727378
66 32.721378
67 32.708642
68 32.641578
69 32.611359
70 32.420537
71 32.378355
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #2 of 107
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #2 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.226 0.481 0.489 +29.75 4.24 0 4 38.62/ 38.62
2 10 0.924 0.456 0.929 +28.56 3.85 14 1 36.84/ 36.84
3 9 0.221 0.854 0.683 +28.41 3.89 8 2 37.01/ 37.01
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.748205 4
2 28.559755 1
3 28.410235 2
$$
SET #2 of 32 TRIAL #3 of 107
----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.482
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.5553 (4.53)
Highest Score (Z-score): 38.4995 (4.18)
Lowest Score (Z-score): -3.83112 (-5.16)
Finding symmetry equivalents...
Done
1092 unique interpolated peaks in FTF
Storing points...
Done
1092 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.339 0.049 0.136 38.5422 4.19
2 0.330 0.038 0.130 37.9520 4.06
3 0.434 0.700 0.901 37.6337 3.99
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.542246
2 37.952041
3 37.633735
4 37.614315
5 37.608396
6 37.606313
7 37.509357
8 37.480416
9 37.474647
10 37.332672
11 37.099263
12 37.040657
13 36.900198
14 36.729282
15 36.699735
16 36.477444
17 36.231716
18 36.010294
19 35.788291
20 35.762795
21 35.365801
22 35.340709
23 35.270437
24 35.256836
25 35.153979
26 34.853867
27 34.779350
28 34.755096
29 34.735260
30 34.693513
31 34.639020
32 34.624539
33 34.577184
34 34.528006
35 34.523302
36 34.438637
37 34.422009
38 34.397195
39 34.050569
40 34.046174
41 34.033719
42 33.880094
43 33.843547
44 33.774581
45 33.723229
46 33.703740
47 33.696867
48 33.548973
49 33.373143
50 33.263030
51 33.234260
52 33.141417
53 33.100913
54 33.081829
55 33.075192
56 33.073528
57 33.058634
58 33.054784
59 32.953188
60 32.942860
61 32.871542
62 32.862904
63 32.856846
64 32.826961
65 32.703039
66 32.611599
67 32.590225
68 32.530972
69 32.526860
70 32.523768
71 32.517002
72 32.435365
73 32.419632
74 32.380509
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #3 of 107
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #3 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.339 0.049 0.136 +29.95 4.19 0 2 38.54/ 38.54
2 7 0.683 0.020 0.414 +29.00 3.96 10 1 37.51/ 37.51
3 6 0.128 0.865 0.482 +28.97 3.98 11 2 37.61/ 37.61
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.948768 2
2 29.001070 1
3 28.968849 2
$$
SET #2 of 32 TRIAL #4 of 107
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8795
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4422 (5.24)
Highest Score (Z-score): 37.9963 (3.92)
Lowest Score (Z-score): -4.14314 (-4.12)
Finding symmetry equivalents...
Done
887 unique interpolated peaks in FTF
Storing points...
Done
887 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 115 sites over 67.5% of top
115 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.985 0.964 0.025 38.0703 3.93
2 0.906 0.028 0.713 37.1032 3.75
3 0.903 0.027 0.711 37.0914 3.75
#SITES = 115: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.070291
2 37.103214
3 37.091392
4 36.239329
5 36.212740
6 35.975318
7 35.942270
8 35.623283
9 35.597060
10 35.595503
11 35.592755
12 35.435282
13 34.987814
14 34.983706
15 34.911266
16 34.888832
17 34.794299
18 34.646269
19 34.434240
20 34.413340
21 34.412492
22 34.409704
23 34.129252
24 34.113805
25 33.992402
26 33.959076
27 33.950710
28 33.881542
29 33.877209
30 33.848293
31 33.836872
32 33.817244
33 33.799027
34 33.783215
35 33.741206
36 33.732137
37 33.679812
38 33.671988
39 33.638201
40 33.592666
41 33.561222
42 33.549149
43 33.507457
44 33.431150
45 33.288802
46 33.277626
47 33.261846
48 33.227397
49 33.200585
50 33.075902
51 33.070407
52 33.058643
53 33.045028
54 33.013276
55 32.924794
56 32.915707
57 32.868053
58 32.861818
59 32.839017
60 32.821527
61 32.799429
62 32.777436
63 32.773355
64 32.757258
65 32.520796
66 32.502955
67 32.497954
68 32.488368
69 32.431443
70 32.430620
71 32.405638
72 32.354547
73 32.353611
74 32.348595
75 32.343944
76 32.328384
77 32.327068
78 32.317778
79 32.316039
80 32.303599
81 32.259754
82 32.234322
83 32.185269
84 32.152896
85 32.097996
86 32.083788
87 32.077849
88 32.013936
89 32.006226
90 32.004707
91 31.979944
92 31.918904
93 31.886003
94 31.876742
95 31.853543
96 31.845487
97 31.839032
98 31.830531
99 31.825866
100 31.824220
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #4 of 107
0% 100%
|==| DONE
Top 115 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #4 of 107
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 65 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.906 0.028 0.713 +26.82 3.75 0 2 37.10/ 37.10
2 14 0.398 0.817 0.939 +25.96 3.34 12 1 34.98/ 34.98
3 8 0.410 0.366 0.932 +25.57 3.47 10 1 35.62/ 35.62
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.815950 2
2 25.956003 1
3 25.566342 1
$$
SET #2 of 32 TRIAL #5 of 107
----------------------------
Search Euler = 272.4 115.1 146.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6972
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.1468 (4.51)
Highest Score (Z-score): 37.4138 (4.05)
Lowest Score (Z-score): 1.57023 (-3.89)
Finding symmetry equivalents...
Done
1017 unique interpolated peaks in FTF
Storing points...
Done
1017 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 94 sites over 67.5% of top
94 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.243 0.456 0.451 37.4622 4.06
2 0.243 0.455 0.450 37.4355 4.05
3 0.679 0.977 0.952 36.6628 3.88
#SITES = 94: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.462228
2 37.435493
3 36.662844
4 36.374409
5 36.370687
6 36.044280
7 35.307774
8 35.294152
9 35.287111
10 35.000868
11 34.846907
12 34.710822
13 34.684452
14 34.670286
15 34.655529
16 34.592876
17 34.592525
18 34.475738
19 34.441160
20 34.301532
21 34.287988
22 34.236823
23 34.223895
24 34.221786
25 34.028441
26 33.998625
27 33.752481
28 33.736191
29 33.734794
30 33.724821
31 33.712909
32 33.712408
33 33.708141
34 33.627620
35 33.608975
36 33.599206
37 33.579941
38 33.579387
39 33.575318
40 33.475246
41 33.411708
42 33.346631
43 33.341573
44 33.268324
45 33.266456
46 33.198103
47 33.134543
48 33.095094
49 33.047533
50 33.042608
51 32.874771
52 32.728258
53 32.696192
54 32.692191
55 32.686579
56 32.670854
57 32.651108
58 32.548677
59 32.446817
60 32.444321
61 32.386154
62 32.350775
63 32.279993
64 32.278329
65 32.272420
66 32.239016
67 32.192744
68 32.184472
69 32.108374
70 32.068684
71 32.022115
72 32.011196
73 31.995126
74 31.978248
75 31.957969
76 31.916189
77 31.914675
78 31.827080
79 31.824613
80 31.790144
81 31.652982
82 31.643892
83 31.622137
84 31.610770
85 31.590831
86 31.583874
87 31.575840
88 31.571685
89 31.568402
90 31.563548
91 31.561341
92 31.553578
93 31.551498
94 31.544347
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #5 of 107
0% 100%
|==| DONE
Top 94 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #5 of 107
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.243 0.455 0.450 +28.68 4.05 0 2 37.44/ 37.46
2 3 0.679 0.977 0.952 +27.65 3.88 14 1 36.66/ 36.66
3 9 0.722 0.341 0.033 +27.09 3.58 14 2 35.29/ 35.31
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.679408 2
2 27.648995 1
3 27.091953 2
$$
SET #2 of 32 TRIAL #6 of 107
----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3603
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.6123 (4.66)
Highest Score (Z-score): 37.048 (3.96)
Lowest Score (Z-score): -2.08972 (-4.44)
Finding symmetry equivalents...
Done
966 unique interpolated peaks in FTF
Storing points...
Done
966 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 102 sites over 67.5% of top
102 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.387 0.763 0.978 37.0520 3.96
2 0.625 0.973 0.975 36.9565 3.94
3 0.371 0.352 0.337 36.8750 3.92
#SITES = 102: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.052027
2 36.956539
3 36.875045
4 36.658894
5 36.594899
6 36.435238
7 35.904314
8 35.313853
9 35.310848
10 35.011942
11 34.774101
12 34.762223
13 34.722458
14 34.560037
15 34.557324
16 34.553460
17 34.340830
18 34.268004
19 34.251859
20 34.015130
21 33.966317
22 33.928513
23 33.896445
24 33.895325
25 33.839327
26 33.776395
27 33.756835
28 33.741879
29 33.615405
30 33.302836
31 33.287093
32 33.273862
33 33.086664
34 33.073687
35 33.064503
36 32.845652
37 32.817616
38 32.739955
39 32.737475
40 32.684274
41 32.668386
42 32.667165
43 32.635393
44 32.606628
45 32.598028
46 32.552781
47 32.485689
48 32.475912
49 32.447183
50 32.369359
51 32.339506
52 32.321681
53 32.299155
54 32.253238
55 32.245511
56 32.186862
57 32.164920
58 32.132276
59 32.121427
60 32.080973
61 32.041181
62 32.034049
63 31.973156
64 31.954908
65 31.939908
66 31.931589
67 31.926287
68 31.821287
69 31.802919
70 31.799753
71 31.791200
72 31.764006
73 31.762173
74 31.700680
75 31.643148
76 31.575849
77 31.550936
78 31.547491
79 31.541868
80 31.536318
81 31.524275
82 31.508422
83 31.508200
84 31.498784
85 31.493991
86 31.478742
87 31.459064
88 31.438057
89 31.422474
90 31.394464
91 31.380680
92 31.362536
93 31.355718
94 31.346385
95 31.316578
96 31.310904
97 31.249075
98 31.247937
99 31.238299
100 31.188702
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #6 of 107
0% 100%
|==| DONE
Top 102 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #6 of 107
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.625 0.973 0.975 +28.08 3.94 0 1 36.96/ 36.96
2 1 0.387 0.763 0.978 +27.95 3.96 5 2 37.05/ 37.05
3 5 0.378 0.366 0.345 +27.47 3.86 14 2 36.59/ 36.88
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.078312 1
2 27.950609 2
3 27.470469 2
$$
SET #2 of 32 TRIAL #7 of 107
----------------------------
Search Euler = 273.3 75.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3325
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.3152 (4.69)
Highest Score (Z-score): 36.7188 (3.92)
Lowest Score (Z-score): -1.63544 (-4.25)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 127 sites over 67.5% of top
127 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.393 0.782 0.992 36.8107 3.94
2 0.393 0.783 0.992 36.7769 3.93
3 0.407 0.515 0.019 36.4690 3.87
#SITES = 127: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.810652
2 36.776933
3 36.468972
4 35.740426
5 35.726681
6 35.480372
7 35.469031
8 35.443151
9 35.408659
10 34.865469
11 34.834305
12 34.795692
13 34.792392
14 34.774813
15 34.773546
16 34.312239
17 34.012017
18 33.987096
19 33.824238
20 33.777249
21 33.706092
22 33.687298
23 33.508388
24 33.466816
25 33.458516
26 33.424978
27 33.393918
28 33.392592
29 33.168014
30 33.159377
31 33.158241
32 33.119992
33 33.064226
34 33.046986
35 32.970715
36 32.950139
37 32.900600
38 32.895925
39 32.858463
40 32.805409
41 32.696721
42 32.665656
43 32.663974
44 32.615690
45 32.614746
46 32.612128
47 32.602935
48 32.597923
49 32.575870
50 32.572335
51 32.533162
52 32.482457
53 32.445963
54 32.364565
55 32.362086
56 32.354032
57 32.346717
58 32.335701
59 32.261065
60 32.246747
61 32.239758
62 32.233437
63 32.229125
64 32.228836
65 32.221843
66 32.210447
67 32.182909
68 32.058520
69 32.004138
70 31.989113
71 31.988638
72 31.978300
73 31.962483
74 31.943434
75 31.844652
76 31.814359
77 31.800915
78 31.789437
79 31.778303
80 31.757124
81 31.713130
82 31.682112
83 31.651065
84 31.605773
85 31.594895
86 31.579746
87 31.574508
88 31.568548
89 31.508852
90 31.507229
91 31.486206
92 31.462465
93 31.441054
94 31.329388
95 31.323865
96 31.320055
97 31.302195
98 31.300544
99 31.290950
100 31.289244
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #7 of 107
0% 100%
|==| DONE
Top 127 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #7 of 107
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.393 0.783 0.992 +27.71 3.93 0 2 36.78/ 36.81
2 3 0.407 0.515 0.019 +27.37 3.87 6 1 36.47/ 36.47
3 9 0.853 0.956 0.349 +26.56 3.64 11 3 35.41/ 35.44
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.712088 2
2 27.365766 1
3 26.561082 3
$$
SET #2 of 32 TRIAL #8 of 107
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.58
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0138 (5.12)
Highest Score (Z-score): 38.1563 (4.13)
Lowest Score (Z-score): -4.24961 (-4.15)
Finding symmetry equivalents...
Done
873 unique interpolated peaks in FTF
Storing points...
Done
873 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.903 0.026 0.715 38.2450 4.15
2 0.657 0.842 0.898 36.2816 3.76
3 0.244 0.404 0.470 36.2263 3.75
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.244952
2 36.281634
3 36.226296
4 35.761512
5 35.747923
6 34.910973
7 34.779252
8 34.758698
9 34.723827
10 34.717644
11 34.701514
12 34.622473
13 34.596795
14 34.436793
15 34.269293
16 34.260389
17 34.231180
18 33.999051
19 33.723186
20 33.684059
21 33.655506
22 33.624892
23 33.573834
24 33.504579
25 33.474674
26 33.405457
27 33.391342
28 33.313685
29 33.214273
30 33.033740
31 33.010722
32 32.975399
33 32.960975
34 32.927821
35 32.890034
36 32.851893
37 32.844634
38 32.841360
39 32.805470
40 32.794736
41 32.794387
42 32.785196
43 32.759234
44 32.732980
45 32.387176
46 32.359065
47 32.291499
48 32.259759
49 32.178401
50 32.169592
51 32.143635
52 32.141328
53 32.136822
54 32.106706
55 32.096218
56 32.023582
57 32.022815
58 32.020260
59 31.975280
60 31.961126
61 31.955591
62 31.952782
63 31.929855
64 31.913304
65 31.867441
66 31.861294
67 31.840408
68 31.838165
69 31.820816
70 31.813841
71 31.796553
72 31.771736
73 31.746007
74 31.733434
75 31.731371
76 31.660392
77 31.585481
78 31.526892
79 31.516368
80 31.467152
81 31.428661
82 31.428034
83 31.396230
84 31.395659
85 31.374183
86 31.361661
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #8 of 107
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #8 of 107
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.903 0.026 0.715 +28.00 4.15 0 1 38.24/ 38.24
2 2 0.657 0.842 0.898 +26.69 3.76 8 1 36.28/ 36.28
3 6 0.415 0.365 0.937 +25.74 3.49 10 4 34.91/ 34.91
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.997100 1
2 26.690374 1
3 25.738148 4
$$
SET #2 of 32 TRIAL #9 of 107
----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3543
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.6217 (4.49)
Highest Score (Z-score): 41.1987 (5.03)
Lowest Score (Z-score): -0.32612 (-4.22)
Finding symmetry equivalents...
Done
1034 unique interpolated peaks in FTF
Storing points...
Done
1034 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.563 0.297 0.944 41.2840 5.05
2 0.577 0.307 0.944 40.7688 4.93
3 0.546 0.286 0.936 40.7361 4.92
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.283976
2 40.768809
3 40.736107
4 39.207201
5 38.874209
6 38.752808
7 38.615359
8 37.751693
9 37.744488
10 35.958782
11 35.924653
12 35.885958
13 35.883375
14 35.386877
15 35.315565
16 34.376099
17 34.348253
18 34.299275
19 34.275723
20 34.219237
21 34.205215
22 34.083672
23 34.079516
24 33.999042
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #9 of 107
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #9 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.563 0.297 0.944 +31.92 5.05 0 3 41.28/ 41.28
2 4 0.514 0.265 0.927 +30.81 4.58 1 4 39.21/ 39.21
3 8 0.213 0.779 0.440 +28.44 4.26 14 2 37.75/ 37.75
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.921382 3
2 30.809468 4
3 28.443121 2
$$
SET #2 of 32 TRIAL #10 of 107
-----------------------------
Search Euler = 273.3 88.9 142.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2861
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.9111 (4.67)
Highest Score (Z-score): 37.7056 (4.24)
Lowest Score (Z-score): -2.63347 (-4.40)
Finding symmetry equivalents...
Done
1073 unique interpolated peaks in FTF
Storing points...
Done
1073 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.903 0.501 0.995 37.8438 4.27
2 0.402 0.505 0.003 36.8346 4.05
3 0.403 0.505 0.004 36.7695 4.04
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.843768
2 36.834636
3 36.769504
4 35.793364
5 35.788631
6 35.279195
7 34.069193
8 33.990123
9 33.987824
10 33.702330
11 33.673995
12 33.561373
13 33.414169
14 33.406331
15 33.300668
16 33.202620
17 33.187604
18 33.054912
19 33.046251
20 32.892475
21 32.876973
22 32.866624
23 32.842523
24 32.797023
25 32.713931
26 32.713357
27 32.567505
28 32.559993
29 32.545507
30 32.507167
31 32.405644
32 32.308964
33 32.221077
34 32.201225
35 32.191288
36 32.170832
37 32.162946
38 32.149572
39 32.122372
40 32.108910
41 32.100224
42 32.096663
43 32.090209
44 32.048956
45 32.044557
46 32.041627
47 32.032202
48 32.029285
49 31.995837
50 31.913030
51 31.884276
52 31.877813
53 31.853835
54 31.831830
55 31.690506
56 31.690353
57 31.629704
58 31.569004
59 31.554854
60 31.538951
61 31.504750
62 31.491946
63 31.477138
64 31.468350
65 31.466184
66 31.416989
67 31.415217
68 31.403978
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #10 of 107
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #10 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.903 0.501 0.995 +28.20 4.27 0 1 37.84/ 37.84
2 5 0.426 0.069 0.401 +27.68 3.83 13 3 35.79/ 35.79
3 3 0.403 0.505 0.004 +27.15 4.04 10 2 36.77/ 36.83
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.202833 1
2 27.680223 3
3 27.149797 2
$$
SET #2 of 32 TRIAL #11 of 107
-----------------------------
Search Euler = 97.8 63.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0225
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.033 (4.55)
Highest Score (Z-score): 37.4618 (4.27)
Lowest Score (Z-score): -3.69709 (-4.78)
Finding symmetry equivalents...
Done
1113 unique interpolated peaks in FTF
Storing points...
Done
1113 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.337 0.044 0.133 37.5864 4.30
2 0.046 0.140 0.504 35.8956 3.93
3 0.048 0.140 0.506 35.8702 3.92
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.586379
2 35.895614
3 35.870154
4 35.667024
5 35.625837
6 35.618128
7 35.418185
8 35.160248
9 35.045263
10 34.979548
11 34.963297
12 34.676707
13 34.547632
14 34.374881
15 33.701570
16 33.682678
17 33.362063
18 33.360490
19 33.250007
20 33.197657
21 33.165876
22 33.161117
23 33.116103
24 33.098983
25 33.085773
26 33.067878
27 33.057869
28 33.034136
29 33.018903
30 32.992406
31 32.939331
32 32.931706
33 32.930210
34 32.918098
35 32.913749
36 32.619441
37 32.557378
38 32.532651
39 32.498482
40 32.444748
41 32.440093
42 32.423350
43 32.366775
44 32.314911
45 32.300290
46 32.144628
47 32.116580
48 32.001214
49 31.938778
50 31.865686
51 31.851276
52 31.829394
53 31.560871
54 31.445030
55 31.332300
56 31.312424
57 31.309052
58 31.293264
59 31.284277
60 31.281529
61 31.271959
62 31.243768
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #11 of 107
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #11 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.337 0.044 0.133 +29.52 4.30 0 1 37.59/ 37.59
2 7 0.649 0.002 0.916 +26.98 3.82 9 1 35.42/ 35.42
3 13 0.454 0.072 0.023 +26.75 3.63 4 1 34.55/ 34.55
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.517914 1
2 26.983882 1
3 26.748654 1
$$
SET #2 of 32 TRIAL #12 of 107
-----------------------------
Search Euler = 90.5 78.7 140.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1629
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.8893 (4.58)
Highest Score (Z-score): 37.0558 (4.18)
Lowest Score (Z-score): 0.167489 (-3.87)
Finding symmetry equivalents...
Done
1040 unique interpolated peaks in FTF
Storing points...
Done
1040 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.340 0.769 0.778 37.1652 4.21
2 0.340 0.770 0.778 37.1581 4.21
3 0.640 0.681 0.176 37.1012 4.19
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.165176
2 37.158074
3 37.101218
4 37.025035
5 35.560770
6 35.375858
7 35.099434
8 35.000139
9 34.977374
10 34.907986
11 34.899335
12 34.749987
13 34.345722
14 34.319731
15 33.604800
16 33.562543
17 33.323006
18 33.306176
19 33.225495
20 33.088825
21 33.067349
22 33.024743
23 32.980265
24 32.976564
25 32.973842
26 32.964572
27 32.884422
28 32.810377
29 32.750374
30 32.623554
31 32.530931
32 32.466008
33 32.250164
34 32.133009
35 32.019418
36 32.006404
37 31.953709
38 31.947830
39 31.933404
40 31.933031
41 31.902009
42 31.822123
43 31.799364
44 31.785209
45 31.739350
46 31.719296
47 31.648714
48 31.643620
49 31.618420
50 31.588234
51 31.566216
52 31.564548
53 31.553894
54 31.549592
55 31.386161
56 31.358885
57 31.327327
58 31.310460
59 31.299424
60 31.203982
61 31.190256
62 31.175833
63 31.173762
64 31.169779
65 31.167754
66 31.155226
67 31.150560
68 31.137427
69 31.134299
70 31.109736
71 31.092961
72 31.090557
73 31.060179
74 31.045004
75 31.043236
76 31.038858
77 31.023394
78 31.006111
79 30.972854
80 30.965026
81 30.961268
82 30.948140
83 30.927161
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #12 of 107
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #12 of 107
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.640 0.681 0.176 +28.89 4.19 0 2 37.10/ 37.10
2 1 0.340 0.769 0.778 +28.15 4.21 13 2 37.17/ 37.17
3 7 0.146 0.878 0.474 +26.40 3.76 11 1 35.10/ 35.10
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.887997 2
2 28.149507 2
3 26.396447 1
$$
SET #2 of 32 TRIAL #13 of 107
-----------------------------
Search Euler = 276.9 99.1 144.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0838
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.1764 (4.51)
Highest Score (Z-score): 35.7284 (3.89)
Lowest Score (Z-score): -1.55994 (-4.38)
Finding symmetry equivalents...
Done
1091 unique interpolated peaks in FTF
Storing points...
Done
1091 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.253 0.467 0.451 35.8595 3.92
2 0.250 0.465 0.450 35.8560 3.92
3 0.321 0.010 0.497 35.7169 3.89
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.859506
2 35.856003
3 35.716863
4 35.360699
5 35.297066
6 35.158008
7 35.031408
8 34.861767
9 34.263232
10 34.252977
11 33.775415
12 33.762470
13 33.626512
14 33.596841
15 33.415017
16 33.403152
17 33.386990
18 33.283174
19 33.117484
20 33.015649
21 33.010230
22 32.977884
23 32.966649
24 32.963049
25 32.946439
26 32.910029
27 32.896158
28 32.895550
29 32.845249
30 32.686290
31 32.683746
32 32.562175
33 32.389261
34 32.378037
35 32.338582
36 32.329317
37 32.307947
38 32.271407
39 32.210594
40 32.196878
41 32.140921
42 31.788734
43 31.761237
44 31.744280
45 31.715561
46 31.700852
47 31.665137
48 31.658716
49 31.622440
50 31.612907
51 31.610037
52 31.599936
53 31.592724
54 31.591037
55 31.580148
56 31.495788
57 31.461811
58 31.365826
59 31.345995
60 31.293638
61 31.262601
62 31.203474
63 31.185728
64 31.182649
65 31.179429
66 31.096896
67 31.088205
68 31.040714
69 31.010232
70 31.001828
71 30.964179
72 30.950811
73 30.946790
74 30.929011
75 30.928349
76 30.915937
77 30.896539
78 30.890659
79 30.889158
80 30.868206
81 30.847504
82 30.842357
83 30.811788
84 30.740156
85 30.714723
86 30.690272
87 30.673575
88 30.642164
89 30.626037
90 30.611192
91 30.582151
92 30.524337
93 30.456204
94 30.410078
95 30.409649
96 30.404544
97 30.380576
98 30.330509
99 30.279690
100 30.279256
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #13 of 107
0% 100%
|==| DONE
Top 109 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #13 of 107
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.146 0.217 0.172 +26.91 3.77 0 1 35.16/ 35.16
2 1 0.253 0.467 0.451 +26.84 3.92 8 3 35.86/ 35.86
3 4 0.565 0.734 0.163 +26.68 3.81 10 2 35.36/ 35.36
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.907220 1
2 26.838068 3
3 26.683372 2
$$
SET #2 of 32 TRIAL #14 of 107
-----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.006
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.757 (4.56)
Highest Score (Z-score): 37.6337 (4.36)
Lowest Score (Z-score): -0.803707 (-4.07)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.430 0.969 0.958 37.7129 4.38
2 0.429 0.969 0.959 37.7045 4.38
3 0.918 0.456 0.943 36.9147 4.21
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.712918
2 37.704546
3 36.914743
4 36.898387
5 36.563903
6 36.089379
7 36.072881
8 35.291678
9 34.818775
10 34.773241
11 34.768310
12 34.757687
13 34.756001
14 34.730677
15 34.576866
16 34.252592
17 34.089546
18 33.871664
19 33.840315
20 33.836197
21 33.755318
22 33.644429
23 33.612127
24 33.574796
25 33.559778
26 33.527392
27 33.490318
28 33.169529
29 33.147014
30 33.121478
31 33.074645
32 32.930444
33 32.928698
34 32.789248
35 32.787800
36 32.736407
37 32.660496
38 32.611521
39 32.604750
40 32.552739
41 32.547771
42 32.519297
43 32.351991
44 32.305670
45 32.230954
46 32.140151
47 32.081257
48 31.990435
49 31.979224
50 31.940620
51 31.929260
52 31.783498
53 31.776763
54 31.585520
55 31.561006
56 31.548225
57 31.473766
58 31.405371
59 31.385439
60 31.285257
61 31.255965
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #14 of 107
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #14 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.429 0.969 0.959 +28.62 4.38 0 3 37.70/ 37.71
2 3 0.918 0.456 0.943 +28.42 4.21 10 2 36.91/ 36.91
3 7 0.217 0.475 0.495 +27.12 4.02 13 2 36.07/ 36.09
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.616492 3
2 28.420425 2
3 27.119147 2
$$
SET #2 of 32 TRIAL #15 of 107
-----------------------------
Search Euler = 275.0 91.9 137.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3028
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.6816 (4.62)
Highest Score (Z-score): 36.7178 (4.12)
Lowest Score (Z-score): -3.95891 (-4.68)
Finding symmetry equivalents...
Done
994 unique interpolated peaks in FTF
Storing points...
Done
994 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 88 sites over 67.5% of top
88 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.405 0.504 0.001 36.9554 4.17
2 0.901 0.496 0.987 36.4938 4.07
3 0.903 0.497 0.989 36.4136 4.05
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.955374
2 36.493792
3 36.413572
4 35.637947
5 35.173187
6 35.165209
7 35.014206
8 34.975643
9 34.064329
10 34.014505
11 33.999848
12 33.812949
13 33.662235
14 33.653897
15 33.637748
16 33.629284
17 33.588220
18 33.456048
19 33.432041
20 33.140479
21 32.837565
22 32.813287
23 32.799214
24 32.754654
25 32.679608
26 32.661991
27 32.505354
28 32.498422
29 32.479510
30 32.379691
31 32.353062
32 32.289703
33 32.278498
34 32.277813
35 32.272446
36 32.204041
37 32.184628
38 32.140787
39 32.138467
40 32.110417
41 32.102719
42 32.097411
43 32.076366
44 32.043155
45 32.039997
46 32.037238
47 31.956671
48 31.955847
49 31.926478
50 31.891481
51 31.852952
52 31.839478
53 31.794675
54 31.748986
55 31.726440
56 31.723877
57 31.698678
58 31.655390
59 31.537850
60 31.448598
61 31.442933
62 31.399885
63 31.394729
64 31.386983
65 31.380928
66 31.297579
67 31.284461
68 31.282717
69 31.255393
70 31.101362
71 31.093734
72 31.072660
73 31.056553
74 30.968090
75 30.955056
76 30.955032
77 30.952845
78 30.935336
79 30.922691
80 30.903210
81 30.869351
82 30.842261
83 30.832043
84 30.826995
85 30.826519
86 30.821431
87 30.767576
88 30.756704
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #15 of 107
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #15 of 107
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.405 0.504 0.001 +27.36 4.17 0 1 36.96/ 36.96
2 6 0.424 0.068 0.392 +27.03 3.78 14 2 35.17/ 35.17
3 2 0.901 0.496 0.987 +26.91 4.07 10 2 36.49/ 36.49
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.359938 1
2 27.032190 2
3 26.914830 2
$$
SET #2 of 32 TRIAL #16 of 107
-----------------------------
Search Euler = 274.0 103.6 145.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4913
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.0678 (4.49)
Highest Score (Z-score): 37.5035 (4.33)
Lowest Score (Z-score): 1.6371 (-3.66)
Finding symmetry equivalents...
Done
1129 unique interpolated peaks in FTF
Storing points...
Done
1129 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.251 0.464 0.451 37.5434 4.34
2 0.689 0.562 0.882 37.1610 4.25
3 0.689 0.562 0.882 37.1289 4.25
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.543436
2 37.160952
3 37.128924
4 35.057355
5 35.031764
6 34.996425
7 34.674402
8 34.674261
9 34.645319
10 34.064737
11 34.024539
12 33.986350
13 33.941114
14 33.724568
15 33.620248
16 33.605188
17 33.539122
18 33.505122
19 33.417058
20 33.407139
21 32.977567
22 32.930587
23 32.927161
24 32.848973
25 32.821194
26 32.815726
27 32.800457
28 32.749492
29 32.707411
30 32.674175
31 32.645545
32 32.630934
33 32.628250
34 32.619721
35 32.595230
36 32.531731
37 32.454299
38 32.440721
39 32.405530
40 32.360017
41 32.331426
42 32.193507
43 32.117740
44 32.080679
45 32.067445
46 32.026014
47 32.001702
48 31.907170
49 31.906733
50 31.821425
51 31.810391
52 31.785683
53 31.754345
54 31.698212
55 31.693659
56 31.686741
57 31.686357
58 31.640210
59 31.588992
60 31.521977
61 31.487545
62 31.473789
63 31.429506
64 31.329201
65 31.274076
66 31.273794
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #16 of 107
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #16 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.689 0.562 0.882 +28.60 4.25 0 2 37.13/ 37.16
2 1 0.251 0.464 0.451 +28.50 4.34 13 1 37.54/ 37.54
3 4 0.308 0.990 0.494 +26.66 3.79 12 1 35.06/ 35.06
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.602726 2
2 28.504235 1
3 26.663256 1
$$
SET #2 of 32 TRIAL #17 of 107
-----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4234
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4704 (4.59)
Highest Score (Z-score): 38.1487 (4.51)
Lowest Score (Z-score): -0.293322 (-3.87)
Finding symmetry equivalents...
Done
885 unique interpolated peaks in FTF
Storing points...
Done
885 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.277 0.519 0.502 38.3544 4.55
2 0.278 0.519 0.502 38.3137 4.55
3 0.264 0.506 0.497 37.9431 4.46
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.354390
2 38.313742
3 37.943144
4 34.602857
5 34.590865
6 34.372910
7 33.972682
8 33.825483
9 33.791125
10 33.491416
11 33.397720
12 33.391012
13 33.387386
14 33.371253
15 33.329830
16 33.191768
17 33.128570
18 33.126274
19 33.122780
20 32.670508
21 32.661598
22 32.637828
23 32.539333
24 32.419919
25 32.397060
26 32.393458
27 32.392548
28 32.380192
29 32.363715
30 32.338539
31 32.323953
32 32.312419
33 32.260052
34 32.246267
35 32.090160
36 32.078020
37 32.075771
38 32.055402
39 31.952143
40 31.804498
41 31.749327
42 31.737512
43 31.733372
44 31.588264
45 31.585673
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #17 of 107
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #17 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.277 0.519 0.502 +29.15 4.55 0 3 38.35/ 38.35
2 5 0.444 0.032 0.992 +25.45 3.73 14 3 34.59/ 34.60
3 14 0.773 0.058 0.877 +25.44 3.47 12 2 33.37/ 33.39
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.151290 3
2 25.450693 3
3 25.443952 2
$$
SET #2 of 32 TRIAL #18 of 107
-----------------------------
Search Euler = 272.9 68.3 129.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6252
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9533 (4.67)
Highest Score (Z-score): 35.0739 (3.88)
Lowest Score (Z-score): -2.25837 (-4.11)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 122 sites over 67.5% of top
122 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.615 0.962 0.975 35.2627 3.92
2 0.614 0.961 0.974 35.2151 3.91
3 0.383 0.766 0.991 35.1938 3.91
#SITES = 122: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.262706
2 35.215114
3 35.193768
4 35.053364
5 34.556304
6 33.869201
7 33.746075
8 33.575140
9 33.450736
10 33.375288
11 33.363815
12 33.261903
13 33.254408
14 33.208307
15 32.998655
16 32.922720
17 32.837828
18 32.788173
19 32.641184
20 32.501418
21 32.254997
22 32.171863
23 32.080036
24 32.068966
25 31.970740
26 31.893661
27 31.884930
28 31.867479
29 31.844433
30 31.739294
31 31.717025
32 31.650845
33 31.642145
34 31.475522
35 31.464953
36 31.462153
37 31.413772
38 31.375244
39 31.280326
40 31.270684
41 31.246567
42 31.215336
43 31.202328
44 31.153493
45 31.142020
46 31.024335
47 30.985019
48 30.984671
49 30.975041
50 30.926606
51 30.912391
52 30.911454
53 30.883172
54 30.876984
55 30.827168
56 30.767939
57 30.754162
58 30.700747
59 30.667341
60 30.642627
61 30.638791
62 30.614915
63 30.574262
64 30.560604
65 30.558381
66 30.555018
67 30.532189
68 30.497151
69 30.452426
70 30.413703
71 30.406858
72 30.343245
73 30.337672
74 30.260488
75 30.236818
76 30.232477
77 30.229915
78 30.222035
79 30.161546
80 30.151678
81 30.146405
82 30.115958
83 30.094460
84 30.076325
85 30.052175
86 29.949296
87 29.934325
88 29.916468
89 29.883866
90 29.856949
91 29.851807
92 29.834264
93 29.828263
94 29.823608
95 29.823515
96 29.823063
97 29.793132
98 29.790848
99 29.724925
100 29.722548
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #18 of 107
0% 100%
|==| DONE
Top 122 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #18 of 107
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.615 0.962 0.975 +26.39 3.92 0 3 35.26/ 35.26
2 3 0.383 0.766 0.991 +26.24 3.91 5 2 35.19/ 35.19
3 6 0.375 0.283 0.981 +25.81 3.62 10 1 33.87/ 33.87
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.389779 3
2 26.242723 2
3 25.809327 1
$$
SET #2 of 32 TRIAL #19 of 107
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1785
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.1926 (4.81)
Highest Score (Z-score): 40.5254 (4.85)
Lowest Score (Z-score): -1.82964 (-3.95)
Finding symmetry equivalents...
Done
1010 unique interpolated peaks in FTF
Storing points...
Done
1010 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.161 0.057 0.441 40.6921 4.88
2 0.937 0.084 0.433 38.2482 4.37
3 0.264 0.992 0.555 37.6897 4.26
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.692071
2 38.248204
3 37.689659
4 36.633061
5 35.963676
6 35.895052
7 35.864246
8 35.495525
9 35.452575
10 34.565286
11 34.310320
12 34.308567
13 33.875451
14 33.617376
15 33.102962
16 33.078883
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #19 of 107
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #19 of 107
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.161 0.057 0.441 +31.33 4.88 0 1 40.69/ 40.69
2 2 0.937 0.084 0.433 +28.64 4.37 5 1 38.25/ 38.25
3 3 0.264 0.992 0.555 +28.21 4.26 4 1 37.69/ 37.69
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.334766 1
2 28.637742 1
3 28.214951 1
$$
SET #2 of 32 TRIAL #20 of 107
-----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7715
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4596 (4.55)
Highest Score (Z-score): 35.3698 (3.94)
Lowest Score (Z-score): 1.15024 (-3.59)
Finding symmetry equivalents...
Done
1038 unique interpolated peaks in FTF
Storing points...
Done
1038 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 105 sites over 67.5% of top
105 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.143 0.249 0.092 35.4892 3.97
2 0.144 0.250 0.092 35.4582 3.96
3 0.642 0.679 0.176 35.3409 3.93
#SITES = 105: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.489203
2 35.458175
3 35.340891
4 35.311242
5 34.777088
6 34.708315
7 34.677378
8 34.163774
9 33.569104
10 33.513503
11 33.477896
12 33.331974
13 33.322103
14 33.321830
15 33.317185
16 33.312338
17 33.297976
18 33.127977
19 33.091613
20 33.043603
21 32.986966
22 32.946008
23 32.755933
24 32.743240
25 32.668454
26 32.508957
27 32.476699
28 32.425941
29 32.299484
30 32.253564
31 32.118116
32 31.732073
33 31.700657
34 31.679388
35 31.662490
36 31.659452
37 31.607455
38 31.248805
39 31.232043
40 31.223818
41 31.158018
42 31.154005
43 31.146446
44 31.135093
45 31.117424
46 31.108795
47 31.093111
48 31.088366
49 31.082939
50 31.023433
51 30.996492
52 30.955412
53 30.947310
54 30.902218
55 30.878783
56 30.845382
57 30.762947
58 30.679306
59 30.676077
60 30.673915
61 30.658170
62 30.648871
63 30.621255
64 30.605969
65 30.602749
66 30.566575
67 30.544439
68 30.542361
69 30.499247
70 30.492009
71 30.429219
72 30.417980
73 30.400525
74 30.389803
75 30.389763
76 30.354666
77 30.337466
78 30.333034
79 30.301169
80 30.298791
81 30.280239
82 30.262782
83 30.257071
84 30.252307
85 30.234702
86 30.231496
87 30.180407
88 30.166366
89 30.142495
90 30.057966
91 30.037788
92 30.037250
93 30.036239
94 30.032850
95 30.028837
96 29.929571
97 29.892541
98 29.780267
99 29.755178
100 29.748649
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #20 of 107
0% 100%
|==| DONE
Top 105 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #20 of 107
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.642 0.679 0.176 +26.98 3.93 0 3 35.34/ 35.34
2 1 0.143 0.249 0.092 +26.66 3.97 9 2 35.49/ 35.49
3 5 0.631 0.764 0.848 +26.02 3.81 9 2 34.78/ 34.78
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.981681 3
2 26.657232 2
3 26.015804 2
$$
SET #2 of 32 TRIAL #21 of 107
-----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4149
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.1066 (4.66)
Highest Score (Z-score): 37.2877 (4.33)
Lowest Score (Z-score): -2.55494 (-4.22)
Finding symmetry equivalents...
Done
1198 unique interpolated peaks in FTF
Storing points...
Done
1198 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.943 0.153 0.998 37.4590 4.37
2 0.943 0.153 0.998 37.4432 4.37
3 0.174 0.783 0.779 37.1931 4.31
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.459038
2 37.443191
3 37.193093
4 36.340851
5 36.315376
6 36.304291
7 36.288957
8 36.272475
9 36.263441
10 34.578587
11 34.384314
12 33.466254
13 33.448909
14 33.056966
15 32.953809
16 32.830243
17 32.813992
18 32.707725
19 32.566666
20 32.504681
21 32.485705
22 32.478073
23 32.344441
24 32.207036
25 32.202465
26 32.166877
27 32.153991
28 32.125522
29 32.117345
30 32.109717
31 32.085754
32 32.074812
33 32.046843
34 31.832677
35 31.789816
36 31.786280
37 31.783990
38 31.767420
39 31.742708
40 31.709279
41 31.677563
42 31.670226
43 31.595669
44 31.514434
45 31.501347
46 31.458235
47 31.450541
48 31.424807
49 31.367852
50 31.287049
51 31.283661
52 31.272641
53 31.266337
54 31.266105
55 31.247715
56 31.235753
57 31.154547
58 31.154040
59 31.153674
60 31.119188
61 31.111748
62 31.110178
63 31.076370
64 31.076315
65 30.957855
66 30.955270
67 30.940113
68 30.892171
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #21 of 107
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #21 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.174 0.783 0.779 +28.45 4.31 0 1 37.19/ 37.19
2 1 0.943 0.153 0.998 +27.53 4.37 12 2 37.46/ 37.46
3 5 0.362 0.426 0.168 +27.11 4.12 14 2 36.32/ 36.34
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.450996 1
2 27.525519 2
3 27.112981 2
$$
SET #2 of 32 TRIAL #22 of 107
-----------------------------
Search Euler = 275.7 92.4 145.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0992
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0873 (4.64)
Highest Score (Z-score): 35.9505 (4.07)
Lowest Score (Z-score): -3.90225 (-4.53)
Finding symmetry equivalents...
Done
1087 unique interpolated peaks in FTF
Storing points...
Done
1087 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 88 sites over 67.5% of top
88 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.153 0.208 0.169 36.1397 4.11
2 0.910 0.506 0.999 35.9763 4.07
3 0.431 0.083 0.407 34.3517 3.72
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.139679
2 35.976290
3 34.351728
4 34.105983
5 34.102952
6 34.025100
7 33.861140
8 33.629507
9 33.300091
10 33.190818
11 33.172534
12 33.163942
13 33.111844
14 33.056139
15 33.015059
16 32.861724
17 32.860496
18 32.834835
19 32.755116
20 32.698212
21 32.658623
22 32.648810
23 32.629014
24 32.462839
25 32.443685
26 32.289270
27 32.276105
28 32.175147
29 31.952441
30 31.923752
31 31.834526
32 31.803176
33 31.768661
34 31.756135
35 31.742623
36 31.724639
37 31.703404
38 31.670323
39 31.200780
40 31.173527
41 31.128367
42 31.110560
43 31.102622
44 31.098214
45 31.086635
46 31.081886
47 31.045516
48 31.041285
49 30.901927
50 30.900660
51 30.873650
52 30.860059
53 30.847780
54 30.833100
55 30.745178
56 30.709729
57 30.681470
58 30.660702
59 30.655332
60 30.653094
61 30.648646
62 30.637716
63 30.631318
64 30.615240
65 30.606288
66 30.583131
67 30.554896
68 30.490779
69 30.483927
70 30.469709
71 30.469365
72 30.364446
73 30.223629
74 30.172751
75 30.163859
76 30.158483
77 30.158141
78 30.141476
79 30.137118
80 30.129604
81 30.122846
82 30.086077
83 30.084893
84 30.081058
85 30.063319
86 30.038067
87 30.012686
88 30.006238
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #22 of 107
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #22 of 107
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.153 0.208 0.169 +27.85 4.11 0 1 36.14/ 36.14
2 2 0.910 0.506 0.999 +27.16 4.07 11 1 35.98/ 35.98
3 3 0.431 0.083 0.407 +26.47 3.72 10 2 34.35/ 34.35
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.852467 1
2 27.164929 1
3 26.471609 2
$$
SET #2 of 32 TRIAL #23 of 107
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0757
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9236 (4.77)
Highest Score (Z-score): 39.5709 (4.75)
Lowest Score (Z-score): -3.73174 (-4.33)
Finding symmetry equivalents...
Done
1068 unique interpolated peaks in FTF
Storing points...
Done
1068 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.933 0.158 0.997 39.7047 4.77
2 0.876 0.117 0.982 36.1457 4.03
3 0.865 0.106 0.982 35.5470 3.90
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.704670
2 36.145657
3 35.546989
4 35.396740
5 35.332089
6 35.286642
7 35.150182
8 34.995608
9 34.635505
10 34.536579
11 34.283671
12 34.242951
13 34.124093
14 34.101032
15 34.009844
16 33.998684
17 33.940317
18 33.920590
19 33.919113
20 33.892552
21 33.866252
22 33.837731
23 33.537881
24 33.320943
25 33.308124
26 33.260038
27 33.251239
28 33.205722
29 32.953546
30 32.936846
31 32.916068
32 32.915916
33 32.892737
34 32.613237
35 32.560831
36 32.387749
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #23 of 107
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #23 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.933 0.158 0.997 +29.22 4.77 0 1 39.70/ 39.70
2 5 0.096 0.723 0.331 +26.75 3.86 12 1 35.33/ 35.33
3 2 0.876 0.117 0.982 +26.45 4.03 1 6 36.15/ 36.15
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.218313 1
2 26.753533 1
3 26.452847 6
$$
SET #2 of 32 TRIAL #24 of 107
-----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4153
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3267 (5.22)
Highest Score (Z-score): 37.373 (4.22)
Lowest Score (Z-score): -7.48203 (-4.37)
Finding symmetry equivalents...
Done
891 unique interpolated peaks in FTF
Storing points...
Done
891 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.978 0.957 0.022 37.4783 4.24
2 0.391 0.388 0.936 34.5082 3.67
3 0.391 0.388 0.936 34.5022 3.67
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.478321
2 34.508151
3 34.502216
4 34.324828
5 33.784856
6 33.779999
7 33.755721
8 33.648151
9 33.622623
10 33.532673
11 33.489082
12 33.379556
13 33.247279
14 33.211178
15 33.126756
16 33.101374
17 32.962333
18 32.953184
19 32.877522
20 32.876147
21 32.857320
22 32.816008
23 32.611398
24 32.541743
25 32.527664
26 32.519054
27 32.445111
28 32.253937
29 32.140241
30 32.085487
31 32.073476
32 32.071713
33 32.060433
34 31.770920
35 31.667709
36 31.611215
37 31.609103
38 31.545229
39 31.530817
40 31.377690
41 31.312137
42 31.303666
43 31.284657
44 31.268185
45 31.189220
46 31.174851
47 31.139550
48 31.112739
49 31.062030
50 31.046821
51 30.903925
52 30.726430
53 30.703193
54 30.702952
55 30.664690
56 30.643296
57 30.606930
58 30.606472
59 30.551263
60 30.481637
61 30.463832
62 30.453171
63 30.353160
64 30.291710
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #24 of 107
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #24 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.978 0.957 0.022 +23.90 4.24 0 1 37.48/ 37.48
2 22 0.403 0.820 0.939 +23.82 3.35 11 2 32.82/ 32.82
3 8 0.852 0.247 0.863 +23.69 3.51 9 3 33.65/ 33.65
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.902583 1
2 23.823773 2
3 23.688606 3
$$
SET #2 of 32 TRIAL #25 of 107
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6978
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0273 (4.73)
Highest Score (Z-score): 39.7354 (4.80)
Lowest Score (Z-score): -1.67412 (-3.95)
Finding symmetry equivalents...
Done
970 unique interpolated peaks in FTF
Storing points...
Done
970 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.160 0.050 0.438 39.8179 4.82
2 0.258 0.972 0.553 39.0686 4.66
3 0.258 0.971 0.553 39.0499 4.66
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.817853
2 39.068557
3 39.049852
4 38.407325
5 38.343097
6 37.019714
7 36.988858
8 35.660733
9 35.308774
10 35.170814
11 35.169213
12 34.665535
13 34.650891
14 34.634071
15 34.606376
16 34.543263
17 34.514001
18 33.812692
19 33.758007
20 33.736093
21 33.336972
22 33.336424
23 33.246020
24 33.120497
25 32.919484
26 32.825430
27 32.800121
28 32.713055
29 32.658390
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #25 of 107
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #25 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.160 0.050 0.438 +31.05 4.82 0 1 39.82/ 39.82
2 2 0.258 0.972 0.553 +29.53 4.66 5 2 39.07/ 39.07
3 5 0.943 0.082 0.433 +29.18 4.51 5 2 38.34/ 38.41
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.054957 1
2 29.531394 2
3 29.183585 2
$$
SET #2 of 32 TRIAL #26 of 107
-----------------------------
Search Euler = 97.7 63.1 128.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8866
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.1506 (4.54)
Highest Score (Z-score): 34.6491 (3.85)
Lowest Score (Z-score): -3.99901 (-4.66)
Finding symmetry equivalents...
Done
1082 unique interpolated peaks in FTF
Storing points...
Done
1082 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 136 sites over 67.5% of top
136 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.540 0.101 0.525 34.8489 3.90
2 0.540 0.100 0.524 34.8375 3.89
3 0.569 0.932 0.058 34.7759 3.88
#SITES = 136: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.848901
2 34.837510
3 34.775928
4 34.766696
5 34.239360
6 34.128385
7 34.105511
8 34.099969
9 33.527214
10 33.435192
11 33.425852
12 33.206391
13 33.174196
14 33.041746
15 33.019860
16 33.016249
17 33.004672
18 32.944440
19 32.895114
20 32.859750
21 32.841400
22 32.768507
23 32.758148
24 32.716984
25 32.397438
26 32.386346
27 32.363447
28 32.321113
29 32.308708
30 32.220773
31 32.208215
32 32.182195
33 32.132409
34 32.131977
35 32.065884
36 32.030559
37 31.860412
38 31.843629
39 31.811059
40 31.792661
41 31.733688
42 31.733088
43 31.705288
44 31.520764
45 31.480630
46 31.440531
47 31.438516
48 31.437493
49 31.413906
50 31.319518
51 31.283280
52 31.250351
53 31.218702
54 31.190994
55 31.189863
56 31.160268
57 31.045047
58 31.002480
59 30.966422
60 30.887603
61 30.886573
62 30.715034
63 30.636489
64 30.623818
65 30.617486
66 30.609280
67 30.606829
68 30.591271
69 30.591243
70 30.564360
71 30.468740
72 30.449851
73 30.427858
74 30.427617
75 30.421283
76 30.418272
77 30.417974
78 30.401554
79 30.388698
80 30.356147
81 30.350000
82 30.329533
83 30.281750
84 30.273038
85 30.263579
86 30.253249
87 30.245295
88 30.244393
89 30.234757
90 30.186802
91 30.178164
92 30.148828
93 30.146138
94 30.089535
95 30.088812
96 30.086562
97 30.071746
98 30.058282
99 30.034993
100 30.024836
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #26 of 107
0% 100%
|==| DONE
Top 136 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #26 of 107
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 71 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.540 0.100 0.524 +25.79 3.89 0 3 34.84/ 34.85
2 3 0.569 0.932 0.058 +25.66 3.88 13 2 34.78/ 34.78
3 7 0.454 0.074 0.018 +25.56 3.73 13 1 34.11/ 34.11
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.793329 3
2 25.657854 2
3 25.563398 1
$$
SET #2 of 32 TRIAL #27 of 107
-----------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5759
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7789 (4.66)
Highest Score (Z-score): 36.7203 (4.28)
Lowest Score (Z-score): -1.75679 (-3.98)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.663 0.191 0.842 36.7684 4.29
2 0.465 0.049 0.037 36.6680 4.27
3 0.595 0.212 0.428 36.4761 4.23
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.768410
2 36.667950
3 36.476137
4 35.706927
5 34.260458
6 34.234210
7 34.117371
8 34.006461
9 33.978361
10 33.869522
11 33.475928
12 33.468773
13 32.933212
14 32.930081
15 32.709515
16 32.563002
17 32.536565
18 32.527672
19 32.516349
20 32.377941
21 32.331822
22 32.090716
23 32.069705
24 32.051727
25 32.025565
26 32.014510
27 31.899739
28 31.847746
29 31.842569
30 31.825591
31 31.788829
32 31.755469
33 31.742598
34 31.742146
35 31.730915
36 31.713727
37 31.694870
38 31.667909
39 31.576940
40 31.565292
41 31.561398
42 31.459753
43 31.459311
44 31.407483
45 31.403360
46 31.340627
47 31.204465
48 31.187489
49 31.169218
50 31.098277
51 30.969841
52 30.968853
53 30.931179
54 30.898197
55 30.892114
56 30.751309
57 30.666008
58 30.665860
59 30.596547
60 30.566731
61 30.544557
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #27 of 107
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #27 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.595 0.212 0.428 +27.81 4.23 0 1 36.48/ 36.48
2 2 0.465 0.049 0.037 +27.63 4.27 10 1 36.67/ 36.67
3 1 0.663 0.191 0.842 +27.55 4.29 11 1 36.77/ 36.77
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.808539 1
2 27.628402 1
3 27.551851 1
$$
SET #2 of 32 TRIAL #28 of 107
-----------------------------
Search Euler = 261.2 113.1 312.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9095
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.3712 (4.46)
Highest Score (Z-score): 37.3255 (4.47)
Lowest Score (Z-score): -2.21177 (-4.39)
Finding symmetry equivalents...
Done
1066 unique interpolated peaks in FTF
Storing points...
Done
1066 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.573 0.304 0.949 37.4697 4.51
2 0.572 0.304 0.949 37.4615 4.50
3 0.559 0.294 0.945 37.1465 4.43
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.469692
2 37.461459
3 37.146523
4 36.181062
5 35.106516
6 34.985069
7 34.953905
8 34.429276
9 34.173517
10 34.166122
11 33.680927
12 33.267375
13 33.226535
14 33.039615
15 32.988991
16 32.913466
17 32.318557
18 32.215054
19 32.192448
20 32.177757
21 32.172879
22 32.145131
23 32.126503
24 32.065163
25 32.034020
26 31.867221
27 31.702215
28 31.639671
29 31.584252
30 31.420441
31 31.419138
32 31.417253
33 31.358836
34 31.354463
35 31.350420
36 31.345056
37 31.280140
38 31.223381
39 31.198988
40 31.185946
41 31.082911
42 30.999670
43 30.985877
44 30.949698
45 30.944792
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #28 of 107
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #28 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.573 0.304 0.949 +28.76 4.51 0 3 37.47/ 37.47
2 5 0.504 0.264 0.929 +26.87 3.98 1 1 35.11/ 35.11
3 7 0.326 0.653 0.640 +26.76 3.94 12 2 34.95/ 34.99
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.764481 3
2 26.868842 1
3 26.758732 2
$$
SET #2 of 32 TRIAL #29 of 107
-----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5057
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7087 (4.65)
Highest Score (Z-score): 36.9815 (4.36)
Lowest Score (Z-score): -2.35989 (-4.10)
Finding symmetry equivalents...
Done
1063 unique interpolated peaks in FTF
Storing points...
Done
1063 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.461 0.049 0.034 37.0811 4.38
2 0.460 0.049 0.034 37.0658 4.38
3 0.603 0.212 0.424 36.9663 4.36
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.081071
2 37.065848
3 36.966300
4 35.570757
5 35.501170
6 35.469193
7 35.146227
8 34.964439
9 34.949106
10 34.668479
11 34.637103
12 34.576328
13 34.406278
14 34.405553
15 33.965879
16 33.951267
17 33.844992
18 33.455249
19 33.283684
20 32.950511
21 32.930657
22 32.772833
23 32.754600
24 32.473533
25 32.423655
26 32.324797
27 32.306550
28 32.236560
29 32.192322
30 32.049851
31 32.043154
32 31.860405
33 31.780102
34 31.729112
35 31.711289
36 31.703149
37 31.698166
38 31.662200
39 31.612828
40 31.446774
41 31.432188
42 31.369404
43 31.369086
44 31.291935
45 31.265408
46 30.962780
47 30.926410
48 30.673519
49 30.651756
50 30.638455
51 30.619836
52 30.583810
53 30.535627
54 30.465460
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #29 of 107
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #29 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.603 0.212 0.424 +28.29 4.36 0 1 36.97/ 36.97
2 1 0.461 0.049 0.034 +28.02 4.38 10 2 37.08/ 37.08
3 6 0.998 0.601 0.047 +27.44 4.03 14 3 35.47/ 35.50
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.292441 1
2 28.024682 2
3 27.437509 3
$$
SET #2 of 32 TRIAL #30 of 107
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5892
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5098 (5.15)
Highest Score (Z-score): 38.3121 (4.43)
Lowest Score (Z-score): -10.7247 (-5.09)
Finding symmetry equivalents...
Done
880 unique interpolated peaks in FTF
Storing points...
Done
880 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.985 0.965 0.021 38.5017 4.46
2 0.986 0.966 0.021 38.4832 4.46
3 0.773 0.379 0.976 35.6271 3.90
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.501662
2 38.483184
3 35.627092
4 34.582671
5 34.042910
6 33.953825
7 33.924606
8 33.872822
9 33.478401
10 33.451214
11 33.442221
12 33.399112
13 33.382460
14 33.340986
15 33.310898
16 33.209910
17 33.188891
18 33.012270
19 32.881919
20 32.809918
21 32.696999
22 32.661185
23 32.508158
24 32.447483
25 32.296899
26 32.285640
27 32.173417
28 31.973389
29 31.945217
30 31.912135
31 31.614763
32 31.380321
33 31.372285
34 31.292487
35 31.291720
36 31.271239
37 31.244842
38 31.208177
39 31.194351
40 31.149810
41 31.125603
42 31.050936
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #30 of 107
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #30 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.773 0.379 0.976 +25.81 3.90 0 1 35.63/ 35.63
2 10 0.406 0.816 0.937 +24.79 3.48 10 3 33.45/ 34.04
3 4 0.919 0.731 0.333 +24.44 3.70 10 1 34.58/ 34.58
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.808770 1
2 24.790406 3
3 24.443646 1
$$
SET #2 of 32 TRIAL #31 of 107
-----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4207
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7398 (4.69)
Highest Score (Z-score): 36.9239 (4.31)
Lowest Score (Z-score): -6.01323 (-4.85)
Finding symmetry equivalents...
Done
974 unique interpolated peaks in FTF
Storing points...
Done
974 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.535 0.305 0.996 37.0008 4.32
2 0.951 0.915 0.253 35.0602 3.91
3 0.544 0.118 0.962 33.7455 3.63
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.000848
2 35.060248
3 33.745465
4 33.728984
5 33.534150
6 32.981861
7 32.964312
8 32.694381
9 32.658261
10 32.516954
11 32.503824
12 32.450513
13 32.411268
14 32.070347
15 32.065983
16 31.899673
17 31.870385
18 31.800637
19 31.786309
20 31.721905
21 31.713092
22 31.657320
23 31.642311
24 31.622546
25 31.616946
26 31.567944
27 31.502627
28 31.448616
29 31.335743
30 31.316508
31 31.311641
32 31.290689
33 31.266972
34 31.230603
35 31.132198
36 31.116768
37 31.092838
38 31.083114
39 31.055420
40 31.033720
41 31.017137
42 30.999516
43 30.987411
44 30.982396
45 30.951364
46 30.896580
47 30.883737
48 30.863366
49 30.779040
50 30.732724
51 30.713627
52 30.691662
53 30.665471
54 30.657220
55 30.620878
56 30.563808
57 30.537599
58 30.529928
59 30.508087
60 30.504397
61 30.434229
62 30.420351
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #31 of 107
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #31 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.535 0.305 0.996 +27.92 4.32 0 1 37.00/ 37.00
2 2 0.951 0.915 0.253 +24.95 3.91 11 1 35.06/ 35.06
3 5 0.551 0.116 0.955 +24.21 3.58 4 3 33.53/ 33.75
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.923609 1
2 24.947663 1
3 24.207865 3
$$
SET #2 of 32 TRIAL #32 of 107
-----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4949
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6918 (4.59)
Highest Score (Z-score): 35.689 (4.14)
Lowest Score (Z-score): -2.03628 (-4.08)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.237 0.455 0.448 35.7492 4.16
2 0.237 0.454 0.447 35.7233 4.15
3 0.670 0.983 0.954 34.7163 3.93
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.749200
2 35.723274
3 34.716252
4 34.703284
5 34.461848
6 34.139671
7 34.079440
8 33.976868
9 33.956967
10 33.689338
11 33.687931
12 33.420028
13 32.962552
14 32.909755
15 32.774836
16 32.703230
17 32.690929
18 32.581645
19 32.480982
20 32.411662
21 32.388684
22 32.365277
23 32.346809
24 31.888422
25 31.777214
26 31.748273
27 31.727393
28 31.706510
29 31.515726
30 31.506548
31 31.505171
32 31.412322
33 31.365820
34 31.354568
35 31.353219
36 31.316309
37 31.192252
38 30.988271
39 30.979661
40 30.918883
41 30.833048
42 30.818897
43 30.754444
44 30.753734
45 30.744506
46 30.721429
47 30.699911
48 30.681399
49 30.678288
50 30.676752
51 30.637662
52 30.610708
53 30.609120
54 30.536630
55 30.511987
56 30.468423
57 30.348475
58 30.297399
59 30.259284
60 30.255423
61 30.247042
62 30.219959
63 30.159638
64 30.154577
65 30.153947
66 30.149611
67 30.084391
68 30.006488
69 30.002195
70 29.945582
71 29.942879
72 29.925728
73 29.917747
74 29.840358
75 29.816710
76 29.789836
77 29.786137
78 29.757693
79 29.739147
80 29.724559
81 29.703989
82 29.700687
83 29.681669
84 29.681339
85 29.651925
86 29.647457
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #32 of 107
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #32 of 107
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.237 0.455 0.448 +26.49 4.16 0 2 35.75/ 35.75
2 3 0.670 0.983 0.954 +26.15 3.93 14 2 34.72/ 34.72
3 6 0.687 0.560 0.881 +25.49 3.80 13 2 34.14/ 34.14
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.493317 2
2 26.151074 2
3 25.491345 2
$$
SET #2 of 32 TRIAL #33 of 107
-----------------------------
Search Euler = 75.9 72.0 336.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8404
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7779 (4.75)
Highest Score (Z-score): 35.2294 (4.10)
Lowest Score (Z-score): -3.48014 (-4.06)
Finding symmetry equivalents...
Done
1050 unique interpolated peaks in FTF
Storing points...
Done
1050 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.832 0.051 0.994 35.3826 4.13
2 0.177 0.783 0.776 35.3657 4.13
3 0.846 0.071 0.003 34.8050 4.01
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.382647
2 35.365686
3 34.804990
4 34.558215
5 34.184947
6 33.334468
7 33.186216
8 33.012030
9 32.905283
10 32.889127
11 32.884642
12 32.782733
13 32.526172
14 32.440389
15 32.274316
16 32.257984
17 32.016941
18 32.015771
19 32.003175
20 32.001893
21 31.990323
22 31.895760
23 31.887345
24 31.857904
25 31.806137
26 31.703839
27 31.647924
28 31.465028
29 31.385959
30 30.839504
31 30.764512
32 30.745688
33 30.563069
34 30.521276
35 30.334179
36 30.317849
37 30.274494
38 30.261968
39 30.129796
40 30.089414
41 30.060084
42 29.984100
43 29.977669
44 29.945356
45 29.756133
46 29.745737
47 29.719572
48 29.686659
49 29.680195
50 29.678440
51 29.662423
52 29.656300
53 29.557040
54 29.449714
55 29.425883
56 29.377426
57 29.366080
58 29.365376
59 29.311946
60 29.272118
61 29.266411
62 29.219039
63 29.218483
64 29.191888
65 29.183067
66 29.124740
67 29.093791
68 29.071155
69 29.045516
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #33 of 107
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #33 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.177 0.783 0.776 +26.99 4.13 0 1 35.37/ 35.37
2 1 0.832 0.051 0.994 +26.18 4.13 12 7 35.38/ 35.38
3 8 0.109 0.787 0.064 +24.85 3.63 8 1 33.01/ 33.01
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.991502 1
2 26.182986 7
3 24.846023 1
$$
SET #2 of 32 TRIAL #34 of 107
-----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3704
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1844 (4.71)
Highest Score (Z-score): 38.0899 (4.66)
Lowest Score (Z-score): -3.83947 (-4.26)
Finding symmetry equivalents...
Done
1132 unique interpolated peaks in FTF
Storing points...
Done
1132 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.946 0.161 0.002 38.2531 4.69
2 0.946 0.161 0.002 38.2336 4.69
3 0.167 0.777 0.778 35.3641 4.08
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.253100
2 38.233594
3 35.364074
4 34.453608
5 34.422844
6 34.378341
7 34.376200
8 34.261727
9 34.139192
10 34.079848
11 34.039368
12 33.982403
13 33.206534
14 33.036180
15 32.922249
16 32.886419
17 32.539580
18 32.517265
19 32.492397
20 32.379501
21 32.378225
22 32.369144
23 32.081818
24 32.079145
25 31.947719
26 31.937796
27 31.671402
28 31.612083
29 31.602124
30 31.583744
31 31.537164
32 31.481538
33 31.366048
34 31.355645
35 31.224772
36 31.200234
37 31.197760
38 31.144399
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #34 of 107
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #34 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.946 0.161 0.002 +28.17 4.69 0 2 38.23/ 38.25
2 3 0.167 0.777 0.778 +26.36 4.08 12 1 35.36/ 35.36
3 7 0.854 0.087 0.002 +24.95 3.87 2 4 34.38/ 34.38
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.169642 2
2 26.363643 1
3 24.951698 4
$$
SET #2 of 32 TRIAL #35 of 107
-----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7131
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1223 (4.70)
Highest Score (Z-score): 35.08 (4.03)
Lowest Score (Z-score): -2.4749 (-3.95)
Finding symmetry equivalents...
Done
994 unique interpolated peaks in FTF
Storing points...
Done
994 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.708 0.102 0.528 35.1301 4.04
2 0.466 0.047 0.037 34.3549 3.88
3 0.466 0.047 0.038 34.3410 3.87
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.130084
2 34.354881
3 34.341009
4 34.231436
5 34.167505
6 33.979903
7 33.961054
8 33.543817
9 33.539436
10 33.505558
11 33.315603
12 33.295912
13 33.274503
14 33.208186
15 33.114275
16 33.107100
17 32.930770
18 32.930029
19 32.410552
20 32.299700
21 32.084885
22 31.932659
23 31.836806
24 31.799791
25 31.798168
26 31.765430
27 31.756087
28 31.736571
29 31.734680
30 31.699219
31 31.537408
32 31.521336
33 31.481835
34 31.430943
35 31.388371
36 31.255366
37 31.218234
38 31.115264
39 31.098841
40 31.088773
41 30.984713
42 30.893947
43 30.423529
44 30.376888
45 30.219466
46 30.169974
47 29.997141
48 29.948486
49 29.947125
50 29.843307
51 29.838575
52 29.808030
53 29.793441
54 29.789583
55 29.780064
56 29.777536
57 29.752729
58 29.620209
59 29.571706
60 29.562854
61 29.561254
62 29.555799
63 29.535948
64 29.530807
65 29.483283
66 29.460511
67 29.460441
68 29.453432
69 29.436374
70 29.372541
71 29.360333
72 29.324850
73 29.324373
74 29.290744
75 29.203401
76 29.197574
77 29.154220
78 29.143536
79 29.128482
80 29.115836
81 29.091120
82 29.063405
83 29.050086
84 28.988648
85 28.954917
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #35 of 107
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #35 of 107
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.708 0.102 0.528 +26.37 4.04 0 1 35.13/ 35.13
2 3 0.466 0.047 0.038 +25.49 3.87 13 2 34.34/ 34.35
3 4 0.600 0.215 0.433 +25.47 3.85 5 1 34.23/ 34.23
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.371808 1
2 25.485629 2
3 25.472471 1
$$
SET #2 of 32 TRIAL #36 of 107
-----------------------------
Search Euler = 78.6 78.4 329.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4982
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7861 (4.72)
Highest Score (Z-score): 35.4885 (4.18)
Lowest Score (Z-score): -2.19524 (-3.81)
Finding symmetry equivalents...
Done
1102 unique interpolated peaks in FTF
Storing points...
Done
1102 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.844 0.078 0.008 35.6036 4.20
2 0.845 0.079 0.009 35.5972 4.20
3 0.843 0.077 0.008 35.5517 4.19
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.603611
2 35.597219
3 35.551737
4 35.133030
5 35.131339
6 34.447748
7 34.396889
8 34.047378
9 34.035404
10 33.243413
11 33.186563
12 33.177791
13 32.829701
14 32.815953
15 32.607241
16 32.283129
17 31.968216
18 31.861030
19 31.674174
20 31.431005
21 31.430830
22 31.384766
23 31.379526
24 31.378019
25 31.356982
26 31.287546
27 31.115394
28 31.112725
29 31.108125
30 30.945519
31 30.921817
32 30.877554
33 30.803714
34 30.779288
35 30.597778
36 30.566025
37 30.416031
38 30.289386
39 30.285649
40 30.271020
41 30.266081
42 30.246512
43 30.227674
44 30.120609
45 30.095595
46 30.075784
47 30.047908
48 30.000552
49 29.990476
50 29.974123
51 29.880687
52 29.761620
53 29.735116
54 29.726293
55 29.673023
56 29.662168
57 29.636379
58 29.623762
59 29.623177
60 29.622227
61 29.600776
62 29.598076
63 29.593547
64 29.587216
65 29.585752
66 29.577314
67 29.570389
68 29.569868
69 29.547894
70 29.534379
71 29.510501
72 29.498150
73 29.445189
74 29.420933
75 29.392243
76 29.383044
77 29.364134
78 29.349604
79 29.309452
80 29.168087
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #36 of 107
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #36 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.181 0.790 0.778 +26.75 4.10 0 2 35.13/ 35.13
2 2 0.845 0.079 0.009 +26.55 4.20 12 4 35.60/ 35.60
3 7 0.365 0.430 0.172 +25.25 3.95 14 1 34.40/ 34.40
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.750502 2
2 26.546371 4
3 25.246360 1
$$
SET #2 of 32 TRIAL #37 of 107
-----------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0923
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3758 (4.67)
Highest Score (Z-score): 36.9898 (4.41)
Lowest Score (Z-score): -3.82414 (-4.32)
Finding symmetry equivalents...
Done
1100 unique interpolated peaks in FTF
Storing points...
Done
1100 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.938 0.158 0.994 37.1572 4.45
2 0.930 0.151 0.992 36.8628 4.38
3 0.509 0.063 0.103 36.1130 4.22
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.157179
2 36.862817
3 36.113015
4 36.082432
5 35.416155
6 34.333850
7 34.239696
8 34.220244
9 34.074724
10 33.451024
11 33.428895
12 33.079360
13 33.060884
14 32.882828
15 32.865993
16 32.698553
17 32.484597
18 32.196430
19 31.926567
20 31.919068
21 31.842502
22 31.824395
23 31.795825
24 31.786452
25 31.714278
26 31.701017
27 31.521421
28 31.509966
29 31.508052
30 31.478342
31 31.467756
32 31.465717
33 31.457758
34 31.427423
35 31.391354
36 31.130861
37 31.107648
38 30.978574
39 30.848233
40 30.834008
41 30.827454
42 30.814485
43 30.769129
44 30.625965
45 30.606237
46 30.425845
47 30.415390
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #37 of 107
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #37 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.509 0.063 0.103 +27.25 4.22 0 3 36.11/ 36.11
2 1 0.938 0.158 0.994 +26.96 4.45 9 2 37.16/ 37.16
3 6 0.844 0.090 0.008 +25.13 3.84 7 1 34.33/ 34.33
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.251522 3
2 26.962837 2
3 25.126398 1
$$
SET #2 of 32 TRIAL #38 of 107
-----------------------------
Search Euler = 256.3 108.5 322.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6211
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5754 (4.50)
Highest Score (Z-score): 37.8268 (4.72)
Lowest Score (Z-score): -0.617265 (-3.82)
Finding symmetry equivalents...
Done
949 unique interpolated peaks in FTF
Storing points...
Done
949 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.934 0.781 0.432 37.9783 4.76
2 0.934 0.781 0.432 37.9739 4.76
3 0.548 0.289 0.943 36.6299 4.46
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.978281
2 37.973872
3 36.629932
4 36.586414
5 36.125837
6 35.275317
7 35.270929
8 34.888884
9 34.522784
10 34.231389
11 34.086411
12 34.037902
13 34.031440
14 33.315785
15 33.296769
16 33.088837
17 33.081405
18 32.835423
19 32.700812
20 32.665827
21 32.629797
22 32.629557
23 32.509358
24 32.463936
25 32.373897
26 32.286541
27 32.269899
28 32.247084
29 32.219217
30 32.218257
31 31.999607
32 31.954375
33 31.868426
34 31.815071
35 31.770587
36 31.749541
37 31.598352
38 31.588780
39 31.575498
40 31.573197
41 31.571544
42 31.558172
43 31.545256
44 31.414130
45 31.369594
46 31.313902
47 31.282558
48 31.202555
49 31.131166
50 31.119564
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #38 of 107
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #38 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.934 0.781 0.432 +28.68 4.76 0 2 37.97/ 37.98
2 3 0.548 0.289 0.943 +27.03 4.46 14 3 36.63/ 36.63
3 7 0.209 0.786 0.434 +26.33 4.16 6 2 35.27/ 35.28
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.680595 2
2 27.026407 3
3 26.328556 2
$$
SET #2 of 32 TRIAL #39 of 107
-----------------------------
Search Euler = 95.7 38.4 134.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2287
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.9506 (4.69)
Highest Score (Z-score): 36.0749 (4.29)
Lowest Score (Z-score): -1.89544 (-3.81)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.458 0.050 0.033 36.2245 4.32
2 0.461 0.052 0.034 36.1567 4.31
3 0.079 0.403 0.998 36.0991 4.30
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.224479
2 36.156658
3 36.099119
4 36.065977
5 35.495850
6 35.485411
7 35.452318
8 35.207357
9 35.192748
10 35.047396
11 33.391716
12 33.079881
13 32.951948
14 32.878463
15 32.675125
16 32.660586
17 32.598856
18 32.591669
19 32.556032
20 32.481640
21 31.953414
22 31.943140
23 31.738058
24 31.560978
25 30.868997
26 30.844263
27 30.799977
28 30.794450
29 30.791484
30 30.771171
31 30.718929
32 30.713853
33 30.700242
34 30.595719
35 30.561130
36 30.548334
37 30.535443
38 30.516419
39 30.497007
40 30.431610
41 30.410362
42 30.402557
43 30.378817
44 30.355682
45 30.334228
46 30.328694
47 30.306375
48 30.303583
49 30.282781
50 30.146161
51 30.064704
52 30.004388
53 29.993181
54 29.976656
55 29.966267
56 29.938168
57 29.877342
58 29.860295
59 29.846038
60 29.802303
61 29.749765
62 29.734238
63 29.729229
64 29.703867
65 29.664378
66 29.651143
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #39 of 107
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #39 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.461 0.052 0.034 +27.24 4.31 0 2 36.16/ 36.22
2 10 0.993 0.602 0.045 +27.23 4.07 10 1 35.05/ 35.05
3 3 0.079 0.403 0.998 +26.57 4.30 12 3 36.10/ 36.10
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.241436 2
2 27.228424 1
3 26.571498 3
$$
SET #2 of 32 TRIAL #40 of 107
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4235
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0923 (4.78)
Highest Score (Z-score): 37.61 (4.51)
Lowest Score (Z-score): -2.95589 (-3.99)
Finding symmetry equivalents...
Done
1116 unique interpolated peaks in FTF
Storing points...
Done
1116 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.915 0.162 0.992 37.6229 4.51
2 0.907 0.152 0.984 37.1607 4.41
3 0.495 0.071 0.108 35.8609 4.14
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.622936
2 37.160717
3 35.860872
4 34.114251
5 34.103462
6 34.053814
7 34.006049
8 33.947954
9 33.515081
10 33.468913
11 33.406892
12 33.313477
13 33.288685
14 33.284692
15 33.274833
16 33.251171
17 33.235283
18 33.190162
19 33.179878
20 33.025524
21 32.736362
22 32.708271
23 32.103554
24 31.958015
25 31.914410
26 31.810960
27 31.792480
28 31.570236
29 31.547134
30 31.494938
31 31.462505
32 31.412321
33 31.408991
34 31.362683
35 31.304462
36 31.304037
37 31.216130
38 31.204555
39 31.173931
40 31.036520
41 30.958957
42 30.947042
43 30.902647
44 30.867559
45 30.857521
46 30.814712
47 30.802653
48 30.769681
49 30.768919
50 30.765319
51 30.733289
52 30.731862
53 30.691267
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #40 of 107
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #40 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.915 0.162 0.992 +27.30 4.51 0 2 37.62/ 37.62
2 3 0.495 0.071 0.108 +26.75 4.14 9 1 35.86/ 35.86
3 6 0.093 0.718 0.336 +25.08 3.76 12 1 34.05/ 34.05
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.299296 2
2 26.750060 1
3 25.083745 1
$$
SET #2 of 32 TRIAL #41 of 107
-----------------------------
Search Euler = 125.9 5.9 112.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6352
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0145 (4.75)
Highest Score (Z-score): 34.9512 (3.99)
Lowest Score (Z-score): -6.65486 (-4.77)
Finding symmetry equivalents...
Done
929 unique interpolated peaks in FTF
Storing points...
Done
929 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 96 sites over 67.5% of top
96 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.947 0.903 0.252 35.0143 4.00
2 0.449 0.086 0.045 34.2329 3.84
3 0.450 0.088 0.045 34.2070 3.83
#SITES = 96: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.014323
2 34.232900
3 34.206964
4 34.191358
5 33.883248
6 33.870174
7 33.253517
8 33.190340
9 32.192394
10 32.175886
11 32.163965
12 32.012645
13 31.976258
14 31.911729
15 31.827127
16 31.797929
17 31.694242
18 31.690951
19 31.571222
20 31.550108
21 31.477542
22 31.377801
23 31.372870
24 31.365467
25 31.359540
26 31.077612
27 31.063832
28 30.998868
29 30.996994
30 30.988050
31 30.896167
32 30.894781
33 30.847784
34 30.837825
35 30.822408
36 30.806468
37 30.705930
38 30.289332
39 30.219980
40 30.209063
41 30.170614
42 30.145056
43 30.137472
44 30.039075
45 30.036393
46 30.008097
47 30.005500
48 29.969026
49 29.930398
50 29.919915
51 29.911920
52 29.873750
53 29.851404
54 29.851021
55 29.833400
56 29.825748
57 29.796157
58 29.729577
59 29.727419
60 29.711451
61 29.703920
62 29.692673
63 29.646919
64 29.613041
65 29.583965
66 29.578425
67 29.563662
68 29.562120
69 29.553181
70 29.546161
71 29.487614
72 29.428071
73 29.417641
74 29.393017
75 29.375695
76 29.352958
77 29.350957
78 29.342986
79 29.341625
80 29.313117
81 29.311797
82 29.270114
83 29.264632
84 29.261519
85 29.248874
86 29.226122
87 29.169354
88 29.127597
89 29.096827
90 29.095252
91 29.091954
92 29.081922
93 29.042614
94 28.908629
95 28.907787
96 28.855831
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #41 of 107
0% 100%
|==| DONE
Top 96 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #41 of 107
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 58 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.947 0.903 0.252 +25.44 4.00 0 1 35.01/ 35.01
2 5 0.536 0.308 0.996 +24.80 3.76 11 2 33.88/ 33.88
3 7 0.061 0.487 0.102 +24.01 3.63 10 2 33.25/ 33.25
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.443631 1
2 24.803336 2
3 24.006016 2
$$
SET #2 of 32 TRIAL #42 of 107
-----------------------------
Search Euler = 268.8 109.9 119.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8149
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0133 (4.65)
Highest Score (Z-score): 35.548 (4.20)
Lowest Score (Z-score): -2.37823 (-3.95)
Finding symmetry equivalents...
Done
904 unique interpolated peaks in FTF
Storing points...
Done
904 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.277 0.515 0.499 35.7343 4.24
2 0.277 0.515 0.499 35.7178 4.23
3 0.894 0.446 0.950 33.4587 3.75
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.734286
2 35.717839
3 33.458671
4 33.049208
5 33.028280
6 32.824274
7 32.807189
8 32.701923
9 32.584640
10 32.482052
11 32.431102
12 32.348439
13 32.255614
14 32.229660
15 32.134659
16 32.061544
17 31.993966
18 31.991323
19 31.915312
20 31.914294
21 31.843965
22 31.647171
23 31.586388
24 31.583492
25 31.570823
26 31.523012
27 31.375437
28 31.361614
29 31.357027
30 31.339183
31 31.332926
32 31.285572
33 31.224483
34 31.012622
35 30.997264
36 30.985712
37 30.912106
38 30.883913
39 30.835926
40 30.811019
41 30.735994
42 30.713694
43 30.649347
44 30.563625
45 30.438216
46 30.311609
47 30.290610
48 30.241283
49 30.198404
50 30.190729
51 30.109921
52 30.107302
53 30.020322
54 29.993182
55 29.990544
56 29.988600
57 29.972040
58 29.886105
59 29.880275
60 29.873465
61 29.871963
62 29.843499
63 29.837334
64 29.819304
65 29.810953
66 29.746057
67 29.722882
68 29.677787
69 29.669919
70 29.667226
71 29.663748
72 29.608083
73 29.486417
74 29.389803
75 29.344889
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #42 of 107
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #42 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.277 0.515 0.499 +26.38 4.23 0 2 35.72/ 35.73
2 3 0.894 0.446 0.950 +25.19 3.75 15 3 33.46/ 33.46
3 4 0.780 0.065 0.871 +24.45 3.66 12 1 33.05/ 33.05
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.378149 2
2 25.187730 3
3 24.453249 1
$$
SET #2 of 32 TRIAL #43 of 107
-----------------------------
Search Euler = 259.3 118.9 320.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8498
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5681 (4.48)
Highest Score (Z-score): 38.8107 (4.97)
Lowest Score (Z-score): -0.815364 (-3.88)
Finding symmetry equivalents...
Done
1044 unique interpolated peaks in FTF
Storing points...
Done
1044 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.543 0.287 0.936 38.9476 5.00
2 0.541 0.286 0.936 38.9408 5.00
3 0.521 0.272 0.934 38.1241 4.82
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.947622
2 38.940751
3 38.124061
4 34.790789
5 34.760279
6 34.462765
7 34.213888
8 33.697555
9 33.570955
10 33.508164
11 33.099549
12 32.843438
13 32.839899
14 32.805058
15 32.787381
16 32.705811
17 32.316849
18 32.026127
19 31.885604
20 31.826665
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #43 of 107
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #43 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.541 0.286 0.936 +29.66 5.00 0 3 38.94/ 38.95
2 5 0.300 0.976 0.465 +25.94 4.06 12 2 34.76/ 34.79
3 6 0.689 0.868 0.043 +24.96 4.00 11 1 34.46/ 34.46
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.663023 3
2 25.939649 2
3 24.964124 1
$$
SET #2 of 32 TRIAL #44 of 107
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7541
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8373 (4.76)
Highest Score (Z-score): 38.8148 (4.83)
Lowest Score (Z-score): -4.39639 (-4.25)
Finding symmetry equivalents...
Done
1100 unique interpolated peaks in FTF
Storing points...
Done
1100 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.932 0.157 0.999 38.8608 4.83
2 0.933 0.158 1.000 38.8606 4.83
3 0.918 0.146 0.997 38.3600 4.73
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.860816
2 38.860641
3 38.360013
4 35.934791
5 35.432603
6 35.058879
7 35.056926
8 35.043262
9 35.002629
10 34.364910
11 34.057008
12 33.979642
13 33.780041
14 33.766341
15 33.487565
16 33.277905
17 33.020895
18 32.477383
19 32.472268
20 32.453845
21 32.417583
22 32.328692
23 32.295920
24 32.095979
25 31.972807
26 31.807495
27 31.789638
28 31.768653
29 31.576579
30 31.567095
31 31.551229
32 31.498898
33 31.476536
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #44 of 107
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #44 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.932 0.157 0.999 +28.27 4.83 0 3 38.86/ 38.86
2 6 0.099 0.732 0.330 +26.56 4.04 12 2 35.06/ 35.06
3 4 0.876 0.115 0.981 +26.49 4.22 1 4 35.93/ 35.93
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.269862 3
2 26.563810 2
3 26.493765 4
$$
SET #2 of 32 TRIAL #45 of 107
-----------------------------
Search Euler = 255.4 111.4 326.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3863
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.2482 (4.52)
Highest Score (Z-score): 35.0902 (4.17)
Lowest Score (Z-score): -1.81992 (-4.00)
Finding symmetry equivalents...
Done
1039 unique interpolated peaks in FTF
Storing points...
Done
1039 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 103 sites over 67.5% of top
103 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.935 0.785 0.432 35.1869 4.19
2 0.934 0.784 0.432 35.1714 4.19
3 0.716 0.477 0.453 34.4914 4.04
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.186897
2 35.171416
3 34.491425
4 34.399574
5 34.386948
6 33.955502
7 33.831023
8 33.825696
9 33.811430
10 33.755059
11 33.009493
12 32.840792
13 32.613766
14 32.611457
15 32.605921
16 32.479268
17 32.460905
18 32.427285
19 32.381036
20 32.348601
21 32.336124
22 32.303089
23 32.250178
24 31.895760
25 31.892681
26 31.797066
27 31.720592
28 31.686893
29 31.648271
30 31.482055
31 31.433501
32 31.411164
33 31.394951
34 31.355144
35 31.301632
36 31.268286
37 31.201429
38 31.183895
39 31.166949
40 30.965054
41 30.960263
42 30.946167
43 30.910647
44 30.834928
45 30.826971
46 30.787281
47 30.776806
48 30.770208
49 30.755658
50 30.608420
51 30.598322
52 30.589253
53 30.587103
54 30.574346
55 30.559023
56 30.539848
57 30.518522
58 30.428398
59 30.427506
60 30.396230
61 30.380045
62 30.378197
63 30.325665
64 30.318682
65 30.311955
66 30.266497
67 30.255225
68 30.218786
69 30.207140
70 30.190361
71 30.100187
72 30.068267
73 30.067231
74 30.038570
75 30.031069
76 29.963066
77 29.923253
78 29.816701
79 29.792958
80 29.767552
81 29.763027
82 29.701979
83 29.687338
84 29.660821
85 29.532653
86 29.529699
87 29.496546
88 29.440596
89 29.438839
90 29.381808
91 29.308701
92 29.304324
93 29.274017
94 29.223102
95 29.183732
96 29.181873
97 29.169491
98 29.157763
99 29.108880
100 29.097804
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #45 of 107
0% 100%
|==| DONE
Top 103 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #45 of 107
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.935 0.785 0.432 +26.00 4.19 0 2 35.19/ 35.19
2 5 0.819 0.568 0.990 +25.61 4.02 11 2 34.39/ 34.40
3 14 0.784 0.872 0.545 +24.60 3.62 5 1 32.61/ 32.61
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.996788 2
2 25.611297 2
3 24.604665 1
$$
SET #2 of 32 TRIAL #46 of 107
-----------------------------
Search Euler = 276.7 112.6 124.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5916
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0559 (4.55)
Highest Score (Z-score): 37.3647 (4.68)
Lowest Score (Z-score): -1.16909 (-3.78)
Finding symmetry equivalents...
Done
893 unique interpolated peaks in FTF
Storing points...
Done
893 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.916 0.462 0.949 37.4662 4.70
2 0.916 0.463 0.950 37.4649 4.70
3 0.215 0.469 0.490 35.8637 4.35
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.466180
2 37.464870
3 35.863712
4 34.690588
5 34.642008
6 34.630032
7 33.099291
8 33.072705
9 33.038295
10 32.835684
11 32.552592
12 31.792208
13 31.787544
14 31.775614
15 31.752195
16 31.746201
17 31.689729
18 31.291977
19 31.269228
20 31.112414
21 31.110278
22 31.101918
23 31.098522
24 30.958275
25 30.644215
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #46 of 107
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #46 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.916 0.463 0.950 +29.32 4.70 0 2 37.46/ 37.47
2 3 0.215 0.469 0.490 +26.80 4.35 14 1 35.86/ 35.86
3 6 0.420 0.962 0.959 +25.97 4.08 10 2 34.63/ 34.69
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.323901 2
2 26.800764 1
3 25.970137 2
$$
SET #2 of 32 TRIAL #47 of 107
-----------------------------
Search Euler = 243.2 4.9 352.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0036
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.9684 (4.64)
Highest Score (Z-score): 36.8982 (4.51)
Lowest Score (Z-score): -6.79796 (-4.91)
Finding symmetry equivalents...
Done
1008 unique interpolated peaks in FTF
Storing points...
Done
1008 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.540 0.310 0.994 37.1844 4.57
2 0.599 0.142 0.927 33.9697 3.88
3 0.601 0.143 0.926 33.9347 3.87
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.184437
2 33.969699
3 33.934731
4 33.581272
5 33.368670
6 33.342388
7 33.318093
8 33.300206
9 33.139358
10 33.134463
11 33.084149
12 33.024413
13 32.861593
14 32.442850
15 32.138322
16 32.105876
17 32.101406
18 32.072006
19 31.975117
20 31.966023
21 31.568644
22 31.548994
23 31.531455
24 31.517434
25 31.448256
26 31.410992
27 31.402788
28 31.345915
29 31.341235
30 31.253401
31 31.228429
32 31.110083
33 31.027603
34 31.018390
35 30.917411
36 30.831424
37 30.754665
38 30.751853
39 30.721661
40 30.715354
41 30.560556
42 30.552624
43 30.452424
44 30.419785
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #47 of 107
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #47 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.540 0.310 0.994 +28.19 4.57 0 1 37.18/ 37.18
2 2 0.599 0.142 0.927 +25.09 3.88 4 11 33.97/ 33.97
3 5 0.954 0.920 0.254 +23.63 3.75 11 1 33.37/ 33.37
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.191185 1
2 25.089381 11
3 23.628598 1
$$
SET #2 of 32 TRIAL #48 of 107
-----------------------------
Search Euler = 99.4 71.7 125.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3183
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.2025 (4.50)
Highest Score (Z-score): 35.1983 (4.22)
Lowest Score (Z-score): -5.95402 (-4.93)
Finding symmetry equivalents...
Done
1000 unique interpolated peaks in FTF
Storing points...
Done
1000 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 105 sites over 67.5% of top
105 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.948 0.391 0.980 35.2664 4.24
2 0.949 0.392 0.981 35.2135 4.23
3 0.147 0.878 0.472 34.7453 4.12
#SITES = 105: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.266369
2 35.213536
3 34.745253
4 34.402943
5 33.655913
6 33.309308
7 33.034433
8 32.991285
9 32.979091
10 32.942299
11 32.790805
12 32.732389
13 32.726194
14 32.524215
15 32.500238
16 32.168408
17 32.134016
18 32.112519
19 32.109811
20 32.081311
21 32.075857
22 32.068393
23 32.047201
24 32.046056
25 32.017329
26 32.011517
27 31.981063
28 31.916925
29 31.825355
30 31.795954
31 31.661773
32 31.607854
33 31.211697
34 31.196375
35 31.196088
36 31.075354
37 31.074282
38 30.832555
39 30.711938
40 30.701222
41 30.688927
42 30.634350
43 30.628068
44 30.596517
45 30.582765
46 30.580232
47 30.557435
48 30.515828
49 30.477842
50 30.437217
51 30.433122
52 30.326358
53 30.316746
54 30.263066
55 30.257965
56 30.224771
57 30.099158
58 30.051340
59 30.004045
60 29.884154
61 29.853816
62 29.853392
63 29.851253
64 29.832638
65 29.814696
66 29.770898
67 29.752792
68 29.748721
69 29.733726
70 29.718123
71 29.706530
72 29.692524
73 29.681485
74 29.681132
75 29.649597
76 29.648767
77 29.646802
78 29.642244
79 29.641313
80 29.638432
81 29.629641
82 29.600014
83 29.545292
84 29.504946
85 29.502484
86 29.495609
87 29.469414
88 29.448082
89 29.445335
90 29.437321
91 29.432777
92 29.424232
93 29.421911
94 29.386018
95 29.373186
96 29.349779
97 29.265674
98 29.237790
99 29.229939
100 29.229255
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #48 of 107
0% 100%
|==| DONE
Top 105 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #48 of 107
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.147 0.878 0.472 +26.26 4.12 0 2 34.75/ 34.75
2 1 0.948 0.391 0.980 +24.89 4.24 14 2 35.27/ 35.27
3 8 0.634 0.661 0.158 +24.49 3.73 11 2 32.99/ 32.99
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.255798 2
2 24.891873 2
3 24.494442 2
$$
SET #2 of 32 TRIAL #49 of 107
-----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0088
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.2949 (4.71)
Highest Score (Z-score): 32.5595 (3.66)
Lowest Score (Z-score): -6.16585 (-4.56)
Finding symmetry equivalents...
Done
928 unique interpolated peaks in FTF
Storing points...
Done
928 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 148 sites over 67.5% of top
148 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.884 0.087 0.455 32.6561 3.69
2 0.751 0.514 0.069 31.9069 3.53
3 0.751 0.514 0.070 31.8995 3.52
#SITES = 148: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.656118
2 31.906891
3 31.899530
4 31.878825
5 31.754813
6 31.560624
7 31.526588
8 31.297589
9 31.296947
10 31.277292
11 31.205309
12 31.167529
13 31.160320
14 31.131477
15 31.130438
16 31.078788
17 31.076445
18 31.049182
19 30.958638
20 30.949772
21 30.858757
22 30.832862
23 30.821204
24 30.813267
25 30.775147
26 30.693232
27 30.677493
28 30.670028
29 30.645656
30 30.633122
31 30.629851
32 30.620772
33 30.616817
34 30.453043
35 30.429071
36 30.419362
37 30.385443
38 30.270606
39 30.230958
40 30.200441
41 30.183844
42 30.180494
43 30.157310
44 30.052253
45 30.013381
46 29.999025
47 29.992934
48 29.847527
49 29.740875
50 29.732230
51 29.729441
52 29.719475
53 29.712076
54 29.700027
55 29.584332
56 29.550480
57 29.478564
58 29.382946
59 29.259432
60 29.183503
61 29.171935
62 29.054646
63 29.052264
64 29.036464
65 28.933287
66 28.928601
67 28.867783
68 28.852093
69 28.846781
70 28.844219
71 28.843171
72 28.787013
73 28.706052
74 28.697497
75 28.696678
76 28.689869
77 28.689225
78 28.672782
79 28.663527
80 28.663410
81 28.616452
82 28.577216
83 28.564744
84 28.541136
85 28.454193
86 28.398775
87 28.391046
88 28.380563
89 28.351473
90 28.335728
91 28.319136
92 28.317723
93 28.248147
94 28.219556
95 28.196521
96 28.157225
97 27.969785
98 27.928347
99 27.870616
100 27.864337
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #49 of 107
0% 100%
|==| DONE
Top 148 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #49 of 107
0% 100%
|===========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 77 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.884 0.087 0.455 +23.52 3.69 0 1 32.66/ 32.66
2 23 0.473 0.946 0.439 +23.17 3.30 7 2 30.82/ 30.82
3 16 0.475 0.022 0.575 +22.73 3.35 9 1 31.08/ 31.08
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.516659 1
2 23.169589 2
3 22.731224 1
$$
SET #2 of 32 TRIAL #50 of 107
-----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9729
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1058 (4.77)
Highest Score (Z-score): 32.4552 (3.64)
Lowest Score (Z-score): -6.50284 (-4.53)
Finding symmetry equivalents...
Done
897 unique interpolated peaks in FTF
Storing points...
Done
897 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 138 sites over 67.5% of top
138 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.774 0.400 0.912 32.4861 3.65
2 0.081 0.431 0.449 32.1443 3.57
3 0.777 0.792 0.605 31.9569 3.54
#SITES = 138: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.486117
2 32.144294
3 31.956892
4 31.894887
5 31.564743
6 31.422946
7 31.369087
8 31.357622
9 31.351821
10 31.334546
11 31.322019
12 31.313477
13 31.187719
14 31.185751
15 31.182418
16 31.144803
17 31.121377
18 31.085636
19 31.039623
20 31.014768
21 30.953801
22 30.912710
23 30.901133
24 30.866383
25 30.844891
26 30.833962
27 30.693495
28 30.527815
29 30.395794
30 30.335202
31 30.324987
32 30.227697
33 30.101912
34 30.088016
35 29.909991
36 29.847187
37 29.717320
38 29.678858
39 29.662813
40 29.640618
41 29.499597
42 29.494731
43 29.358531
44 29.357327
45 29.352739
46 29.344083
47 29.341121
48 29.283700
49 29.214754
50 29.196456
51 29.194000
52 29.098709
53 29.055034
54 29.030600
55 29.028267
56 28.946842
57 28.911415
58 28.905402
59 28.896782
60 28.878778
61 28.759541
62 28.725841
63 28.705497
64 28.631332
65 28.626840
66 28.565761
67 28.520663
68 28.509799
69 28.371276
70 28.317620
71 28.316103
72 28.215507
73 28.208086
74 28.157740
75 28.154749
76 28.098487
77 28.087692
78 28.067718
79 27.991108
80 27.986509
81 27.973099
82 27.957942
83 27.949398
84 27.876281
85 27.871705
86 27.846397
87 27.782566
88 27.705307
89 27.666031
90 27.542054
91 27.504836
92 27.467083
93 27.448822
94 27.441770
95 27.437298
96 27.431554
97 27.429778
98 27.428897
99 27.405583
100 27.402913
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #50 of 107
0% 100%
|==| DONE
Top 138 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #50 of 107
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 73 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.081 0.431 0.449 +23.94 3.57 0 1 32.14/ 32.14
2 6 0.480 0.948 0.440 +23.12 3.42 10 2 31.42/ 31.42
3 1 0.774 0.400 0.912 +22.98 3.65 15 1 32.49/ 32.49
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.943565 1
2 23.118289 2
3 22.982984 1
$$
SET #2 of 32 TRIAL #51 of 107
-----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.692
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0348 (4.87)
Highest Score (Z-score): 38.4063 (4.80)
Lowest Score (Z-score): -4.0526 (-3.92)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.167 0.068 0.443 38.6350 4.84
2 0.896 0.526 0.053 36.5321 4.41
3 0.895 0.525 0.053 36.5149 4.41
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.634951
2 36.532124
3 36.514924
4 34.912210
5 34.872997
6 34.518352
7 34.494084
8 33.526679
9 33.144935
10 32.958870
11 32.335856
12 32.239132
13 32.234311
14 32.149213
15 31.965428
16 31.951238
17 31.189985
18 31.179056
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #51 of 107
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #51 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.167 0.068 0.443 +28.93 4.84 0 1 38.63/ 38.63
2 2 0.896 0.526 0.053 +26.61 4.41 12 2 36.53/ 36.53
3 4 0.268 0.009 0.557 +25.86 4.08 4 2 34.91/ 34.91
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.930058 1
2 26.610105 2
3 25.863443 2
$$
SET #2 of 32 TRIAL #52 of 107
-----------------------------
Search Euler = 66.2 4.5 170.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8666
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5322 (4.60)
Highest Score (Z-score): 35.952 (4.44)
Lowest Score (Z-score): -4.57199 (-4.37)
Finding symmetry equivalents...
Done
1033 unique interpolated peaks in FTF
Storing points...
Done
1033 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.460 0.090 0.044 36.1102 4.47
2 0.325 0.544 0.525 32.8796 3.77
3 0.949 0.904 0.255 32.3310 3.65
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.110231
2 32.879588
3 32.331038
4 32.038157
5 31.845419
6 31.838473
7 31.704856
8 31.659376
9 31.639657
10 31.620584
11 31.595097
12 31.337940
13 30.961178
14 30.922785
15 30.831118
16 30.543167
17 30.521311
18 30.334277
19 30.315107
20 30.229124
21 30.104202
22 30.008859
23 29.992605
24 29.926319
25 29.891663
26 29.827896
27 29.764686
28 29.747154
29 29.744005
30 29.704020
31 29.654620
32 29.619849
33 29.593647
34 29.546640
35 29.539187
36 29.534449
37 29.525875
38 29.522346
39 29.489339
40 29.482668
41 29.480120
42 29.463493
43 29.430263
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #52 of 107
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #52 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.460 0.090 0.044 +26.34 4.47 0 1 36.11/ 36.11
2 4 0.596 0.137 0.924 +23.95 3.59 4 1 32.04/ 32.04
3 3 0.949 0.904 0.255 +23.65 3.65 12 1 32.33/ 32.33
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.344338 1
2 23.952784 1
3 23.645377 1
$$
SET #2 of 32 TRIAL #53 of 107
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0615
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4297 (5.09)
Highest Score (Z-score): 38.2029 (4.67)
Lowest Score (Z-score): -8.26272 (-4.46)
Finding symmetry equivalents...
Done
1040 unique interpolated peaks in FTF
Storing points...
Done
1040 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.038 0.043 0.431 38.2848 4.69
2 0.037 0.042 0.430 38.2675 4.69
3 0.762 0.046 0.441 36.8304 4.40
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.284834
2 38.267467
3 36.830361
4 34.310464
5 34.293836
6 33.711656
7 33.560954
8 33.537765
9 33.494852
10 32.943121
11 32.292468
12 32.251151
13 32.249297
14 32.238852
15 32.226308
16 31.891846
17 31.803684
18 31.789777
19 31.753469
20 31.604454
21 31.348976
22 31.283206
23 31.267760
24 31.231225
25 31.153090
26 31.041063
27 30.977890
28 30.861248
29 30.844904
30 30.718390
31 30.715421
32 30.708041
33 30.694393
34 30.692083
35 30.683985
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #53 of 107
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #53 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.762 0.046 0.441 +25.74 4.40 0 1 36.83/ 36.83
2 1 0.038 0.043 0.431 +25.64 4.69 6 2 38.28/ 38.28
3 4 0.972 0.528 0.951 +23.72 3.91 14 2 34.31/ 34.31
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.742805 1
2 25.640563 2
3 23.715836 2
$$
SET #2 of 32 TRIAL #54 of 107
-----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2928
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2354 (5.06)
Highest Score (Z-score): 35.5733 (4.21)
Lowest Score (Z-score): -11.1824 (-5.02)
Finding symmetry equivalents...
Done
919 unique interpolated peaks in FTF
Storing points...
Done
919 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.977 0.955 0.015 35.7064 4.24
2 0.976 0.954 0.015 35.6996 4.24
3 0.106 0.081 0.579 34.9611 4.09
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.706353
2 35.699586
3 34.961098
4 34.653231
5 34.580021
6 33.971671
7 33.932642
8 33.903189
9 32.406501
10 32.380936
11 31.312068
12 31.035247
13 30.799400
14 30.762564
15 30.690277
16 30.674257
17 30.623865
18 30.566849
19 30.537118
20 30.346896
21 30.312289
22 30.283515
23 30.250534
24 30.213568
25 30.010039
26 29.862416
27 29.785324
28 29.768233
29 29.754618
30 29.730621
31 29.717554
32 29.702556
33 29.681800
34 29.652166
35 29.618653
36 29.589198
37 29.584357
38 29.537001
39 29.517569
40 29.446732
41 29.441287
42 29.345916
43 29.328510
44 29.284560
45 29.252656
46 29.077323
47 29.075399
48 29.067830
49 29.060767
50 29.049934
51 29.041169
52 28.996565
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #54 of 107
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #54 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.772 0.379 0.976 +25.10 4.03 0 1 34.65/ 34.65
2 5 0.946 0.732 0.343 +24.59 4.02 10 1 34.58/ 34.58
3 3 0.106 0.081 0.579 +23.55 4.09 14 1 34.96/ 34.96
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.098933 1
2 24.587426 1
3 23.547609 1
$$
SET #2 of 32 TRIAL #55 of 107
-----------------------------
Search Euler = 81.7 77.8 320.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5621
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5433 (4.61)
Highest Score (Z-score): 36.8733 (4.63)
Lowest Score (Z-score): -2.64687 (-3.95)
Finding symmetry equivalents...
Done
972 unique interpolated peaks in FTF
Storing points...
Done
972 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.498 0.056 0.101 36.9121 4.64
2 0.497 0.056 0.101 36.8903 4.63
3 0.511 0.069 0.110 36.4537 4.54
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.912132
2 36.890275
3 36.453693
4 36.078041
5 35.657161
6 35.098568
7 35.088680
8 35.088457
9 33.659445
10 33.648035
11 33.076762
12 32.984575
13 32.550045
14 32.430458
15 31.797000
16 31.641843
17 31.479018
18 31.463925
19 31.446882
20 31.172660
21 31.090921
22 31.078781
23 31.034497
24 30.950255
25 30.804152
26 30.646249
27 30.612016
28 30.556884
29 30.509738
30 30.503901
31 30.486777
32 30.486533
33 30.461962
34 30.317659
35 30.275532
36 30.203404
37 30.081627
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #55 of 107
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #55 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.498 0.056 0.101 +27.97 4.64 0 5 36.91/ 36.91
2 6 0.929 0.146 0.991 +25.16 4.24 9 3 35.10/ 35.10
3 9 0.352 0.431 0.177 +23.96 3.93 10 3 33.66/ 33.66
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.965879 5
2 25.158704 3
3 23.958846 3
$$
SET #2 of 32 TRIAL #56 of 107
-----------------------------
Search Euler = 78.5 59.8 336.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.947
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.914 (4.74)
Highest Score (Z-score): 35.828 (4.42)
Lowest Score (Z-score): -3.83903 (-3.96)
Finding symmetry equivalents...
Done
1094 unique interpolated peaks in FTF
Storing points...
Done
1094 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.952 0.164 0.010 35.8837 4.43
2 0.951 0.163 0.010 35.8696 4.43
3 0.937 0.149 0.009 35.1878 4.28
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.883674
2 35.869580
3 35.187780
4 34.718310
5 33.261543
6 32.511928
7 32.188799
8 32.074624
9 32.055650
10 31.985602
11 31.964369
12 31.949044
13 31.928492
14 31.910847
15 31.817348
16 31.747824
17 31.727759
18 31.682315
19 31.619612
20 31.401283
21 31.344022
22 31.301451
23 31.293251
24 31.287226
25 30.518866
26 30.328101
27 30.323100
28 30.279821
29 30.252586
30 30.166421
31 30.150616
32 30.141592
33 30.100356
34 30.083356
35 30.057700
36 29.877513
37 29.736884
38 29.719158
39 29.684742
40 29.567543
41 29.565341
42 29.562558
43 29.435600
44 29.420348
45 29.417136
46 29.400284
47 29.387398
48 29.348336
49 29.190813
50 29.173156
51 29.165747
52 29.131011
53 29.130956
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #56 of 107
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #56 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.951 0.163 0.010 +25.88 4.43 0 4 35.87/ 35.88
2 5 0.112 0.597 0.006 +24.16 3.87 8 1 33.26/ 33.26
3 18 0.316 0.977 0.001 +23.52 3.54 10 1 31.68/ 31.68
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.884084 4
2 24.157463 1
3 23.523362 1
$$
SET #2 of 32 TRIAL #57 of 107
-----------------------------
Search Euler = 81.3 81.7 325.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.294
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1591 (4.64)
Highest Score (Z-score): 34.9149 (4.26)
Lowest Score (Z-score): -2.40977 (-3.79)
Finding symmetry equivalents...
Done
1058 unique interpolated peaks in FTF
Storing points...
Done
1058 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.845 0.093 0.011 35.1313 4.31
2 0.844 0.092 0.011 35.1151 4.30
3 0.184 0.798 0.779 33.1489 3.88
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.131268
2 35.115065
3 33.148937
4 32.878050
5 32.718223
6 32.563267
7 32.439091
8 32.436161
9 32.341396
10 32.270164
11 32.165865
12 32.061907
13 32.059018
14 32.047567
15 32.027364
16 31.811349
17 31.770573
18 31.599136
19 31.580098
20 31.510635
21 31.448568
22 31.368176
23 31.037976
24 31.025604
25 31.023740
26 30.876734
27 30.865211
28 30.730155
29 30.705162
30 30.498525
31 30.417909
32 30.236087
33 30.138515
34 30.138087
35 30.130402
36 30.116494
37 30.113846
38 30.105794
39 30.073944
40 30.048583
41 30.042812
42 29.834218
43 29.819315
44 29.815443
45 29.812156
46 29.804725
47 29.791998
48 29.760158
49 29.697194
50 29.650093
51 29.531143
52 29.522250
53 29.237135
54 29.129952
55 29.128688
56 28.859305
57 28.826502
58 28.824676
59 28.816030
60 28.810782
61 28.809294
62 28.771995
63 28.740957
64 28.727424
65 28.712372
66 28.706455
67 28.703572
68 28.647203
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #57 of 107
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #57 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.845 0.093 0.011 +26.35 4.31 0 2 35.13/ 35.13
2 3 0.184 0.798 0.779 +24.64 3.88 12 2 33.15/ 33.15
3 7 0.149 0.093 0.468 +23.46 3.72 13 2 32.44/ 32.44
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.350449 2
2 24.644963 2
3 23.459377 2
$$
SET #2 of 32 TRIAL #58 of 107
-----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8666
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2035 (5.11)
Highest Score (Z-score): 38.1478 (4.68)
Lowest Score (Z-score): -5.04526 (-3.77)
Finding symmetry equivalents...
Done
786 unique interpolated peaks in FTF
Storing points...
Done
786 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.049 0.037 0.435 38.3307 4.72
2 0.256 0.026 0.448 35.4279 4.15
3 0.256 0.025 0.448 35.4193 4.15
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.330748
2 35.427911
3 35.419340
4 35.121310
5 34.311683
6 34.291865
7 33.862546
8 33.830812
9 33.705129
10 33.703713
11 33.207723
12 33.207138
13 32.967805
14 32.650985
15 32.527978
16 32.399394
17 32.255994
18 32.251516
19 32.126345
20 32.075768
21 31.458456
22 31.221787
23 31.034265
24 30.995569
25 30.962712
26 30.917145
27 30.903156
28 30.879142
29 30.867123
30 30.854234
31 30.846176
32 30.806714
33 30.582976
34 30.544017
35 30.537497
36 30.517030
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #58 of 107
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #58 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.049 0.037 0.435 +25.63 4.72 0 1 38.33/ 38.33
2 3 0.256 0.025 0.448 +24.86 4.15 4 2 35.42/ 35.43
3 8 0.687 0.841 0.835 +24.08 3.84 14 1 33.83/ 33.83
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.632391 1
2 24.856283 2
3 24.077792 1
$$
SET #2 of 32 TRIAL #59 of 107
-----------------------------
Search Euler = 65.3 114.1 330.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9567
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.868 (4.69)
Highest Score (Z-score): 32.5976 (3.78)
Lowest Score (Z-score): -6.24084 (-4.50)
Finding symmetry equivalents...
Done
933 unique interpolated peaks in FTF
Storing points...
Done
933 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 123 sites over 67.5% of top
123 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.995 0.411 0.886 32.7252 3.81
2 0.649 0.922 0.767 32.3353 3.72
3 0.649 0.922 0.767 32.3343 3.72
#SITES = 123: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.725227
2 32.335346
3 32.334347
4 32.271392
5 32.177266
6 32.064869
7 31.694503
8 31.680427
9 31.673812
10 31.507300
11 31.503353
12 31.206161
13 31.179759
14 31.163761
15 31.145932
16 31.004361
17 31.003851
18 30.826386
19 30.808806
20 30.753507
21 30.748829
22 30.745817
23 30.574732
24 30.574438
25 30.522089
26 30.498706
27 30.449719
28 30.413814
29 30.382434
30 30.358012
31 30.283492
32 30.282060
33 30.028629
34 30.004383
35 29.949494
36 29.911349
37 29.822214
38 29.787770
39 29.780618
40 29.656635
41 29.609139
42 29.603357
43 29.590634
44 29.578004
45 29.565858
46 29.550444
47 29.495581
48 29.493687
49 29.420246
50 29.415433
51 29.287420
52 29.176808
53 29.173503
54 29.168025
55 29.163355
56 29.146193
57 29.077441
58 29.066904
59 29.013312
60 28.906312
61 28.894455
62 28.787821
63 28.773170
64 28.733154
65 28.724822
66 28.709248
67 28.667900
68 28.628245
69 28.587967
70 28.585082
71 28.582115
72 28.577349
73 28.576428
74 28.576096
75 28.564897
76 28.458351
77 28.455988
78 28.455035
79 28.446243
80 28.394569
81 28.369080
82 28.331304
83 28.291401
84 28.279029
85 28.277659
86 28.269219
87 28.247605
88 28.225810
89 28.112102
90 28.111436
91 28.024899
92 27.954200
93 27.946904
94 27.838407
95 27.826127
96 27.818184
97 27.808471
98 27.795445
99 27.781086
100 27.733845
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #59 of 107
0% 100%
|==| DONE
Top 123 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #59 of 107
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.995 0.411 0.886 +23.48 3.81 0 2 32.73/ 32.73
2 6 0.950 0.748 0.140 +23.09 3.66 9 1 32.06/ 32.06
3 3 0.649 0.922 0.767 +22.92 3.72 9 3 32.33/ 32.34
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.477032 2
2 23.087395 1
3 22.920753 3
$$
SET #2 of 32 TRIAL #60 of 107
-----------------------------
Search Euler = 273.4 110.7 118.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9478
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4402 (4.59)
Highest Score (Z-score): 35.9284 (4.46)
Lowest Score (Z-score): -3.13397 (-4.05)
Finding symmetry equivalents...
Done
1021 unique interpolated peaks in FTF
Storing points...
Done
1021 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.907 0.461 0.954 36.0669 4.49
2 0.908 0.461 0.954 36.0472 4.49
3 0.779 0.073 0.870 33.7075 3.98
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.066891
2 36.047237
3 33.707511
4 33.681536
5 33.405384
6 33.402904
7 33.387194
8 33.368972
9 32.025171
10 31.983394
11 31.781698
12 31.468820
13 31.439410
14 31.343527
15 31.244304
16 30.979562
17 30.961946
18 30.951671
19 30.908750
20 30.833687
21 30.795246
22 30.756151
23 30.726653
24 30.679780
25 30.609592
26 30.599680
27 30.539020
28 30.484716
29 30.339834
30 30.326149
31 30.314720
32 30.288447
33 30.245036
34 30.229970
35 30.108795
36 29.933856
37 29.931149
38 29.918637
39 29.882967
40 29.865382
41 29.839815
42 29.834485
43 29.798692
44 29.789262
45 29.784896
46 29.757038
47 29.617441
48 29.447138
49 29.437758
50 29.426275
51 29.385180
52 29.367841
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #60 of 107
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #60 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.907 0.461 0.954 +28.13 4.49 0 2 36.07/ 36.07
2 4 0.779 0.073 0.871 +24.95 3.97 7 2 33.68/ 33.71
3 5 0.847 0.844 0.241 +23.83 3.91 11 2 33.41/ 33.41
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.128989 2
2 24.954290 2
3 23.833668 2
$$
SET #2 of 32 TRIAL #61 of 107
-----------------------------
Search Euler = 263.9 156.1 310.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0948
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7609 (4.65)
Highest Score (Z-score): 39.2632 (5.27)
Lowest Score (Z-score): -6.5443 (-4.58)
Finding symmetry equivalents...
Done
1060 unique interpolated peaks in FTF
Storing points...
Done
1060 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.571 0.018 0.966 39.4324 5.31
2 0.302 0.758 0.881 34.3731 4.22
3 0.291 0.752 0.873 34.0733 4.15
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.432443
2 34.373142
3 34.073319
4 33.790658
5 33.766520
6 32.429962
7 32.164349
8 32.158793
9 31.983889
10 31.953552
11 31.933372
12 31.901094
13 31.880540
14 31.553131
15 31.450815
16 31.438834
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #61 of 107
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #61 of 107
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.571 0.018 0.966 +29.50 5.31 0 1 39.43/ 39.43
2 3 0.291 0.752 0.873 +25.39 4.15 6 2 34.07/ 34.37
3 6 0.249 0.731 0.848 +24.43 3.80 6 1 32.43/ 32.43
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.501049 1
2 25.389777 2
3 24.430929 1
$$
SET #2 of 32 TRIAL #62 of 107
-----------------------------
Search Euler = 275.2 132.5 140.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3731
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.753 (4.41)
Highest Score (Z-score): 38.6536 (5.19)
Lowest Score (Z-score): -2.04725 (-4.03)
Finding symmetry equivalents...
Done
1142 unique interpolated peaks in FTF
Storing points...
Done
1142 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.392 0.940 0.950 38.6959 5.20
2 0.383 0.929 0.948 38.1527 5.07
3 0.194 0.505 0.986 33.5120 4.02
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.695854
2 38.152678
3 33.512017
4 33.509173
5 32.858300
6 32.819218
7 32.624517
8 32.227403
9 32.212061
10 32.207273
11 32.192949
12 32.129339
13 32.127099
14 32.079185
15 32.030604
16 31.717813
17 31.688869
18 31.601527
19 31.575529
20 31.440816
21 31.284972
22 31.274502
23 31.255785
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #62 of 107
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #62 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.392 0.940 0.950 +30.90 5.20 0 2 38.70/ 38.70
2 3 0.194 0.505 0.986 +24.95 4.02 8 2 33.51/ 33.51
3 6 0.699 0.964 0.953 +24.16 3.87 6 2 32.82/ 32.86
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.899007 2
2 24.949947 2
3 24.163204 2
$$
SET #2 of 32 TRIAL #63 of 107
-----------------------------
Search Euler = 327.3 8.7 82.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2538
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8239 (5.23)
Highest Score (Z-score): 37.4533 (4.52)
Lowest Score (Z-score): -10.7526 (-4.70)
Finding symmetry equivalents...
Done
915 unique interpolated peaks in FTF
Storing points...
Done
915 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.316 0.720 0.880 37.5854 4.54
2 0.315 0.719 0.879 37.5800 4.54
3 0.083 0.875 0.478 37.3771 4.50
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.585397
2 37.579951
3 37.377101
4 37.364620
5 36.972401
6 36.928192
7 35.048257
8 35.014554
9 33.022192
10 32.771203
11 32.684557
12 32.588651
13 32.581699
14 31.963695
15 31.959971
16 31.604615
17 31.580973
18 31.565647
19 31.560621
20 31.534427
21 31.354730
22 31.295453
23 31.272475
24 31.252370
25 31.235246
26 31.075417
27 30.910268
28 30.764261
29 30.585495
30 30.531958
31 30.433946
32 30.432426
33 30.396070
34 30.382807
35 30.371513
36 30.366362
37 30.364846
38 30.306497
39 30.263662
40 30.028689
41 29.866186
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #63 of 107
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #63 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.334 0.844 0.499 +27.23 4.42 0 1 36.97/ 36.97
2 1 0.316 0.720 0.880 +27.03 4.54 11 2 37.59/ 37.59
3 6 0.072 0.864 0.476 +25.76 4.41 6 3 36.93/ 37.38
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.225748 1
2 27.033415 2
3 25.758389 3
$$
SET #2 of 32 TRIAL #64 of 107
-----------------------------
Search Euler = 146.0 10.8 93.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7621
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6373 (4.87)
Highest Score (Z-score): 33.5552 (3.88)
Lowest Score (Z-score): -8.31915 (-4.71)
Finding symmetry equivalents...
Done
903 unique interpolated peaks in FTF
Storing points...
Done
903 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 111 sites over 67.5% of top
111 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.941 0.896 0.248 33.7100 3.91
2 0.925 0.884 0.241 33.2388 3.82
3 0.243 0.102 0.405 32.0796 3.58
#SITES = 111: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.710018
2 33.238805
3 32.079563
4 32.065444
5 31.810422
6 31.803984
7 31.802046
8 31.636159
9 31.477064
10 31.343961
11 31.333484
12 31.327179
13 31.312722
14 31.279611
15 31.237651
16 31.128897
17 31.096861
18 31.043106
19 31.012855
20 30.965018
21 30.953914
22 30.848353
23 30.845744
24 30.800047
25 30.788340
26 30.749422
27 30.730831
28 30.602287
29 30.547920
30 30.531789
31 30.501945
32 30.478093
33 30.457798
34 30.452362
35 30.450195
36 30.356289
37 30.319063
38 30.314586
39 30.313585
40 30.255762
41 30.175086
42 30.174312
43 30.164631
44 30.098965
45 30.078148
46 30.056643
47 30.048263
48 30.031508
49 29.979627
50 29.956324
51 29.912321
52 29.875722
53 29.868611
54 29.833751
55 29.774500
56 29.661010
57 29.652487
58 29.628531
59 29.619373
60 29.615135
61 29.608490
62 29.564909
63 29.515346
64 29.504947
65 29.504399
66 29.254564
67 29.239124
68 29.223661
69 29.202214
70 29.127469
71 28.963601
72 28.939804
73 28.923793
74 28.921248
75 28.915118
76 28.909555
77 28.791709
78 28.784165
79 28.768751
80 28.765682
81 28.738093
82 28.697351
83 28.574741
84 28.546496
85 28.489661
86 28.433430
87 28.429529
88 28.337087
89 28.229279
90 28.109974
91 28.107246
92 28.069582
93 28.040832
94 28.021755
95 28.017812
96 28.011170
97 27.974827
98 27.965696
99 27.948542
100 27.925794
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #64 of 107
0% 100%
|==| DONE
Top 111 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #64 of 107
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.925 0.884 0.241 +23.71 3.82 0 2 33.24/ 33.71
2 5 0.027 0.553 0.523 +23.10 3.52 12 6 31.81/ 31.81
3 3 0.243 0.102 0.405 +22.80 3.58 6 2 32.08/ 32.08
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.713678 2
2 23.095327 6
3 22.804784 2
$$
SET #2 of 32 TRIAL #65 of 107
-----------------------------
Search Euler = 196.2 173.0 240.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2023
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3361 (4.67)
Highest Score (Z-score): 38.534 (4.97)
Lowest Score (Z-score): -2.54872 (-3.83)
Finding symmetry equivalents...
Done
1017 unique interpolated peaks in FTF
Storing points...
Done
1017 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.572 0.026 0.959 38.6533 4.99
2 0.573 0.027 0.960 38.6486 4.99
3 0.257 0.961 0.549 38.1604 4.89
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.653276
2 38.648611
3 38.160367
4 38.142855
5 35.183217
6 35.151177
7 34.849332
8 34.282205
9 34.276318
10 34.071780
11 34.009945
12 33.788404
13 33.467831
14 33.456293
15 33.405811
16 32.865315
17 32.818560
18 32.813468
19 32.760416
20 32.372041
21 32.338578
22 32.060811
23 31.965384
24 31.149347
25 31.093664
26 31.085438
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #65 of 107
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #65 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.257 0.961 0.550 +28.90 4.88 0 2 38.14/ 38.16
2 1 0.572 0.026 0.959 +28.61 4.99 12 2 38.65/ 38.65
3 7 0.164 0.043 0.435 +26.40 4.18 5 1 34.85/ 34.85
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.895668 2
2 28.607255 2
3 26.402212 1
$$
SET #2 of 32 TRIAL #66 of 107
-----------------------------
Search Euler = 42.9 170.2 270.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8628
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0051 (5.12)
Highest Score (Z-score): 38.6416 (4.81)
Lowest Score (Z-score): -6.23922 (-3.96)
Finding symmetry equivalents...
Done
900 unique interpolated peaks in FTF
Storing points...
Done
900 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.043 0.038 0.433 38.7531 4.84
2 0.759 0.037 0.439 35.5512 4.21
3 0.252 0.031 0.445 35.3969 4.18
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.753054
2 35.551151
3 35.396915
4 35.218175
5 33.648096
6 33.620381
7 33.394890
8 33.359459
9 33.144014
10 32.624579
11 32.482067
12 32.203360
13 32.181080
14 32.107438
15 32.091513
16 32.070215
17 32.048325
18 31.994020
19 31.869800
20 31.592935
21 31.509791
22 31.470441
23 31.411842
24 31.391946
25 31.250057
26 31.044391
27 31.039142
28 30.740476
29 30.732892
30 30.725360
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #66 of 107
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #66 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.043 0.038 0.433 +25.96 4.84 0 1 38.75/ 38.75
2 3 0.252 0.031 0.445 +24.86 4.18 4 1 35.40/ 35.40
3 2 0.759 0.037 0.439 +24.84 4.21 6 1 35.55/ 35.55
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.960584 1
2 24.860959 1
3 24.839147 1
$$
SET #2 of 32 TRIAL #67 of 107
-----------------------------
Search Euler = 60.1 176.1 284.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1468
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6395 (5.19)
Highest Score (Z-score): 37.5553 (4.61)
Lowest Score (Z-score): -10.1707 (-4.59)
Finding symmetry equivalents...
Done
978 unique interpolated peaks in FTF
Storing points...
Done
978 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.037 0.041 0.430 37.6575 4.63
2 0.758 0.036 0.433 36.3540 4.37
3 0.614 0.955 0.542 35.1689 4.15
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.657516
2 36.353997
3 35.168917
4 34.385150
5 34.360786
6 34.037534
7 31.824816
8 31.786458
9 31.773698
10 31.709604
11 31.658777
12 31.636549
13 31.280526
14 31.252765
15 31.082573
16 30.921308
17 30.835408
18 30.616684
19 30.568796
20 30.568029
21 30.448721
22 30.403503
23 30.395599
24 30.351239
25 30.264971
26 30.256581
27 30.227040
28 30.221535
29 30.180027
30 30.138923
31 30.132489
32 30.087076
33 30.076314
34 30.008961
35 29.945468
36 29.863102
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #67 of 107
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #67 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.037 0.041 0.430 +25.08 4.63 0 1 37.66/ 37.66
2 2 0.758 0.036 0.433 +25.01 4.37 6 1 36.35/ 36.35
3 4 0.971 0.526 0.948 +23.68 3.99 14 2 34.39/ 34.39
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.084240 1
2 25.012995 1
3 23.680372 2
$$
SET #2 of 32 TRIAL #68 of 107
-----------------------------
Search Euler = 62.9 108.3 339.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8962
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5141 (4.74)
Highest Score (Z-score): 32.6124 (3.82)
Lowest Score (Z-score): -5.36692 (-4.19)
Finding symmetry equivalents...
Done
943 unique interpolated peaks in FTF
Storing points...
Done
943 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 125 sites over 67.5% of top
125 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.477 0.024 0.569 32.7305 3.84
2 0.476 0.024 0.569 32.6957 3.84
3 0.881 0.085 0.449 31.7097 3.63
#SITES = 125: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.730465
2 32.695662
3 31.709707
4 31.699699
5 31.383532
6 31.269113
7 31.209556
8 31.198432
9 31.191455
10 31.154933
11 31.069913
12 30.976609
13 30.875522
14 30.822495
15 30.763810
16 30.760230
17 30.598069
18 30.519737
19 30.421811
20 30.383305
21 30.375223
22 30.182627
23 30.172959
24 30.041975
25 29.917358
26 29.886049
27 29.708575
28 29.635701
29 29.572731
30 29.499745
31 29.460129
32 29.430054
33 29.416429
34 29.380459
35 29.376039
36 29.331593
37 29.179408
38 29.164765
39 29.157593
40 29.155030
41 29.010795
42 28.998166
43 28.911816
44 28.909457
45 28.907850
46 28.890166
47 28.837192
48 28.834825
49 28.825399
50 28.816340
51 28.799034
52 28.795387
53 28.744151
54 28.741936
55 28.689222
56 28.685136
57 28.655461
58 28.652065
59 28.636238
60 28.522047
61 28.408587
62 28.374378
63 28.327527
64 28.306455
65 28.275978
66 28.132956
67 28.114803
68 28.085012
69 28.078352
70 28.074701
71 28.069155
72 27.971257
73 27.963540
74 27.960415
75 27.944006
76 27.931012
77 27.928582
78 27.918335
79 27.915895
80 27.915459
81 27.902205
82 27.885581
83 27.868094
84 27.828344
85 27.791797
86 27.771201
87 27.659453
88 27.626420
89 27.615012
90 27.613292
91 27.606239
92 27.603467
93 27.600284
94 27.580288
95 27.558160
96 27.466260
97 27.392252
98 27.391093
99 27.372366
100 27.367314
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #68 of 107
0% 100%
|==| DONE
Top 125 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #68 of 107
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 68 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.476 0.024 0.569 +24.38 3.84 0 2 32.70/ 32.73
2 6 0.471 0.993 0.068 +22.89 3.53 13 4 31.27/ 31.27
3 3 0.881 0.085 0.449 +22.65 3.63 9 2 31.71/ 31.71
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.378562 2
2 22.893247 4
3 22.649307 2
$$
SET #2 of 32 TRIAL #69 of 107
-----------------------------
Search Euler = 292.9 6.5 115.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2903
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5216 (5.27)
Highest Score (Z-score): 37.9496 (4.63)
Lowest Score (Z-score): -10.2071 (-4.50)
Finding symmetry equivalents...
Done
890 unique interpolated peaks in FTF
Storing points...
Done
890 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.072 0.867 0.478 37.9857 4.64
2 0.332 0.841 0.494 37.1682 4.49
3 0.332 0.841 0.494 37.1439 4.48
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.985739
2 37.168211
3 37.143881
4 35.617411
5 35.158718
6 32.984029
7 32.695784
8 31.724385
9 31.428664
10 31.406063
11 31.181068
12 30.743847
13 30.730898
14 30.723438
15 30.632521
16 30.599372
17 30.561577
18 30.427620
19 30.401684
20 30.328358
21 30.243935
22 30.182944
23 30.112303
24 30.043818
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #69 of 107
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #69 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.332 0.841 0.494 +27.68 4.48 0 2 37.14/ 37.17
2 1 0.072 0.867 0.478 +26.24 4.64 6 1 37.99/ 37.99
3 4 0.310 0.719 0.879 +24.63 4.19 11 2 35.62/ 35.62
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.678291 2
2 26.235966 1
3 24.625693 2
$$
SET #2 of 32 TRIAL #70 of 107
-----------------------------
Search Euler = 39.0 168.2 277.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9341
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9286 (5.08)
Highest Score (Z-score): 36.4997 (4.44)
Lowest Score (Z-score): -6.84985 (-4.09)
Finding symmetry equivalents...
Done
847 unique interpolated peaks in FTF
Storing points...
Done
847 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.051 0.033 0.436 36.6830 4.48
2 0.051 0.034 0.436 36.6582 4.47
3 0.258 0.180 0.557 34.6818 4.08
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.682975
2 36.658172
3 34.681775
4 34.676485
5 33.263573
6 33.258311
7 33.182878
8 32.752610
9 32.681051
10 32.663850
11 32.617963
12 32.293219
13 31.697136
14 31.425268
15 31.285720
16 31.280128
17 31.265560
18 31.239304
19 31.236107
20 31.232814
21 31.173087
22 31.082451
23 31.035003
24 31.021628
25 31.016694
26 30.995656
27 30.958772
28 30.824308
29 30.797813
30 30.775521
31 30.610623
32 30.594732
33 30.455383
34 30.331144
35 30.280486
36 30.230664
37 30.210475
38 29.935294
39 29.856912
40 29.765707
41 29.710756
42 29.663826
43 29.647422
44 29.578702
45 29.542692
46 29.309967
47 29.290465
48 29.288362
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #70 of 107
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #70 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.051 0.033 0.436 +24.51 4.48 0 2 36.68/ 36.68
2 3 0.258 0.180 0.557 +24.28 4.08 4 2 34.68/ 34.68
3 8 0.061 0.697 0.040 +23.38 3.70 12 1 32.75/ 32.75
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.512046 2
2 24.284964 2
3 23.375045 1
$$
SET #2 of 32 TRIAL #71 of 107
-----------------------------
Search Euler = 275.1 100.3 134.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1456
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.043 (4.50)
Highest Score (Z-score): 34.4532 (4.32)
Lowest Score (Z-score): -6.31997 (-4.75)
Finding symmetry equivalents...
Done
1135 unique interpolated peaks in FTF
Storing points...
Done
1135 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.234 0.469 0.468 34.5224 4.33
2 0.234 0.469 0.467 34.5072 4.33
3 0.642 0.956 0.967 32.5985 3.90
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.522428
2 34.507233
3 32.598468
4 32.586599
5 32.327450
6 32.110706
7 31.490580
8 31.478416
9 31.475630
10 31.446195
11 31.048549
12 31.031166
13 30.963429
14 30.897638
15 30.885135
16 30.879307
17 30.641828
18 30.551431
19 30.547509
20 30.435468
21 30.396806
22 30.393070
23 30.301093
24 30.275388
25 30.187605
26 30.164896
27 30.040023
28 30.019349
29 29.817434
30 29.816777
31 29.596217
32 29.585183
33 29.558718
34 29.424264
35 29.398583
36 29.297602
37 29.123057
38 29.122840
39 28.994272
40 28.704131
41 28.702211
42 28.689149
43 28.685882
44 28.675440
45 28.665040
46 28.614721
47 28.573166
48 28.535460
49 28.500457
50 28.417591
51 28.355498
52 28.350293
53 28.350029
54 28.348202
55 28.345534
56 28.247915
57 28.235715
58 28.227331
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #71 of 107
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #71 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.234 0.469 0.468 +25.77 4.33 0 2 34.52/ 34.52
2 3 0.642 0.956 0.967 +24.54 3.90 14 3 32.60/ 32.60
3 5 0.694 0.759 0.968 +23.33 3.84 14 1 32.33/ 32.33
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.767588 2
2 24.535797 3
3 23.332380 1
$$
SET #2 of 32 TRIAL #72 of 107
-----------------------------
Search Euler = 267.5 104.3 128.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9551
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.815 (4.58)
Highest Score (Z-score): 33.9582 (4.18)
Lowest Score (Z-score): -4.25067 (-4.16)
Finding symmetry equivalents...
Done
987 unique interpolated peaks in FTF
Storing points...
Done
987 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.238 0.481 0.481 34.0854 4.21
2 0.240 0.484 0.483 34.0565 4.20
3 0.231 0.469 0.471 33.6211 4.11
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.085416
2 34.056549
3 33.621053
4 33.436052
5 33.367387
6 33.338877
7 32.803592
8 32.645376
9 32.501612
10 32.489883
11 32.487456
12 31.461948
13 30.667962
14 30.652265
15 30.644312
16 30.592577
17 30.560366
18 30.468806
19 30.466425
20 30.446170
21 30.352804
22 30.316135
23 30.221205
24 30.112472
25 30.077414
26 29.872372
27 29.675666
28 29.667063
29 29.630822
30 29.616096
31 29.557071
32 29.545131
33 29.537554
34 29.509462
35 29.496346
36 29.361198
37 29.342876
38 29.326263
39 29.324790
40 29.301111
41 29.266941
42 29.222083
43 29.202361
44 29.157840
45 29.147442
46 28.865289
47 28.811675
48 28.780177
49 28.760900
50 28.747333
51 28.696892
52 28.468772
53 28.460951
54 28.452166
55 28.401895
56 28.373546
57 28.370156
58 28.366751
59 28.275742
60 28.274235
61 28.254137
62 28.210580
63 28.162158
64 28.095148
65 28.062207
66 28.051391
67 28.050346
68 27.897828
69 27.884485
70 27.860993
71 27.834700
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #72 of 107
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #72 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.238 0.481 0.481 +25.15 4.21 0 3 34.09/ 34.09
2 5 0.148 0.326 0.213 +24.87 4.05 7 2 33.37/ 33.37
3 4 0.262 0.501 0.496 +24.42 4.07 1 2 33.44/ 33.44
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.145756 3
2 24.872394 2
3 24.421886 2
$$
SET #2 of 32 TRIAL #73 of 107
-----------------------------
Search Euler = 21.7 165.1 262.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0239
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3128 (5.15)
Highest Score (Z-score): 35.9449 (4.40)
Lowest Score (Z-score): -8.51083 (-4.24)
Finding symmetry equivalents...
Done
849 unique interpolated peaks in FTF
Storing points...
Done
849 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.260 0.181 0.557 36.1828 4.44
2 0.259 0.180 0.557 36.1797 4.44
3 0.048 0.008 0.445 34.5677 4.13
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.182811
2 36.179699
3 34.567705
4 34.157782
5 33.878775
6 33.001594
7 31.871497
8 31.871276
9 31.410374
10 31.235522
11 31.220578
12 31.131074
13 31.103837
14 30.880035
15 30.839140
16 30.575205
17 30.571750
18 30.549558
19 30.507497
20 30.401541
21 30.352901
22 30.286437
23 30.097951
24 30.081268
25 29.923213
26 29.858656
27 29.850111
28 29.786332
29 29.680840
30 29.577761
31 29.555602
32 29.441103
33 29.264178
34 29.255130
35 29.254528
36 29.245383
37 29.238343
38 29.226442
39 29.207287
40 29.200569
41 29.150534
42 29.149158
43 29.127971
44 29.106146
45 29.098362
46 29.096280
47 29.078791
48 29.056066
49 29.026384
50 28.987405
51 28.987079
52 28.933891
53 28.921760
54 28.896509
55 28.787540
56 28.776957
57 28.775291
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #73 of 107
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #73 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.259 0.180 0.557 +25.54 4.44 0 2 36.18/ 36.18
2 5 0.060 0.694 0.045 +24.23 3.99 14 1 33.88/ 33.88
3 4 0.662 0.693 0.544 +24.09 4.05 10 1 34.16/ 34.16
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.541095 2
2 24.232268 1
3 24.086006 1
$$
SET #2 of 32 TRIAL #74 of 107
-----------------------------
Search Euler = 317.0 177.1 190.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4351
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8583 (5.13)
Highest Score (Z-score): 35.4615 (4.40)
Lowest Score (Z-score): -9.20497 (-4.30)
Finding symmetry equivalents...
Done
842 unique interpolated peaks in FTF
Storing points...
Done
842 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.615 0.941 0.542 35.5676 4.42
2 0.980 0.529 0.944 33.3231 3.99
3 0.982 0.530 0.944 33.2846 3.98
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.567645
2 33.323065
3 33.284550
4 33.247314
5 31.813666
6 31.551015
7 31.547116
8 31.239496
9 31.221046
10 31.206032
11 31.201087
12 31.197321
13 30.964683
14 30.613879
15 30.538209
16 30.207585
17 30.182239
18 30.139270
19 30.118873
20 29.788399
21 29.630237
22 29.533559
23 29.523070
24 29.411511
25 29.350649
26 29.295764
27 29.290814
28 28.980766
29 28.979426
30 28.644488
31 28.619044
32 28.600317
33 28.597993
34 28.573879
35 28.567958
36 28.524562
37 28.507649
38 28.260340
39 28.234929
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #74 of 107
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #74 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.615 0.941 0.542 +24.65 4.42 0 1 35.57/ 35.57
2 3 0.982 0.530 0.944 +22.26 3.98 13 2 33.28/ 33.32
3 4 0.040 0.036 0.438 +21.99 3.97 9 1 33.25/ 33.25
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.651942 1
2 22.259241 2
3 21.987859 1
$$
SET #2 of 32 TRIAL #75 of 107
-----------------------------
Search Euler = 241.5 175.7 106.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4655
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1659 (5.17)
Highest Score (Z-score): 38.5579 (4.91)
Lowest Score (Z-score): -8.09921 (-4.11)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.615 0.945 0.540 38.6902 4.93
2 0.035 0.040 0.431 35.2457 4.27
3 0.034 0.040 0.431 35.2389 4.27
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.690159
2 35.245710
3 35.238900
4 33.450996
5 33.415334
6 33.370937
7 33.227556
8 33.217228
9 31.697786
10 31.575408
11 31.418716
12 31.362721
13 31.046328
14 31.038223
15 31.021745
16 30.448611
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #75 of 107
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #75 of 107
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.615 0.945 0.540 +26.94 4.93 0 1 38.69/ 38.69
2 2 0.035 0.040 0.431 +23.58 4.27 9 2 35.25/ 35.25
3 5 0.913 0.997 0.548 +23.51 3.91 6 2 33.42/ 33.45
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.936006 1
2 23.577205 2
3 23.512183 2
$$
SET #2 of 32 TRIAL #76 of 107
-----------------------------
Search Euler = 246.6 81.3 349.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6467
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.265 (5.10)
Highest Score (Z-score): 32.0585 (3.68)
Lowest Score (Z-score): -10.8397 (-4.73)
Finding symmetry equivalents...
Done
834 unique interpolated peaks in FTF
Storing points...
Done
834 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 161 sites over 67.5% of top
161 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.320 0.479 0.016 32.0705 3.69
2 0.321 0.480 0.017 32.0292 3.68
3 0.308 0.467 0.006 31.4964 3.57
#SITES = 161: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.070480
2 32.029221
3 31.496371
4 31.196672
5 31.195811
6 31.125063
7 31.105201
8 30.773807
9 30.764391
10 30.287482
11 30.032696
12 29.970237
13 29.951045
14 29.921802
15 29.919464
16 29.916770
17 29.907686
18 29.888956
19 29.867321
20 29.864397
21 29.566219
22 29.559943
23 29.534107
24 29.394114
25 29.363399
26 29.146601
27 29.029000
28 29.020392
29 28.987436
30 28.808944
31 28.789849
32 28.753751
33 28.746707
34 28.711952
35 28.625746
36 28.551118
37 28.465232
38 28.457951
39 28.364276
40 28.315420
41 28.306105
42 28.293088
43 28.285171
44 28.238089
45 28.228370
46 28.208533
47 28.174331
48 28.135104
49 28.119465
50 28.118241
51 28.116462
52 28.115687
53 28.066816
54 28.052089
55 28.021531
56 27.933896
57 27.923388
58 27.922339
59 27.918579
60 27.852356
61 27.851733
62 27.839706
63 27.838230
64 27.817869
65 27.808610
66 27.803990
67 27.790421
68 27.787145
69 27.785258
70 27.771289
71 27.759624
72 27.756950
73 27.755406
74 27.691245
75 27.655432
76 27.608954
77 27.607531
78 27.598101
79 27.578613
80 27.558825
81 27.552474
82 27.495195
83 27.491180
84 27.434426
85 27.405982
86 27.381901
87 27.372569
88 27.337618
89 27.335928
90 27.312893
91 27.279978
92 27.246976
93 27.137781
94 27.136874
95 27.133723
96 27.122241
97 27.101453
98 27.083244
99 27.082626
100 27.078241
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #76 of 107
0% 100%
|==| DONE
Top 161 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #76 of 107
0% 100%
|============| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 82 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.321 0.480 0.017 +22.27 3.68 0 3 32.03/ 32.07
2 5 0.788 0.333 0.897 +21.23 3.51 10 2 31.20/ 31.20
3 6 0.330 0.784 0.902 +20.77 3.50 8 2 31.13/ 31.13
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.267021 3
2 21.225730 2
3 20.768790 2
$$
SET #2 of 32 TRIAL #77 of 107
-----------------------------
Search Euler = 73.9 76.6 334.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3208
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3889 (4.85)
Highest Score (Z-score): 32.5179 (3.95)
Lowest Score (Z-score): -6.6281 (-4.13)
Finding symmetry equivalents...
Done
987 unique interpolated peaks in FTF
Storing points...
Done
987 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 102 sites over 67.5% of top
102 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.834 0.052 0.997 32.5748 3.96
2 0.832 0.051 0.996 32.5149 3.95
3 0.616 0.304 0.444 32.0959 3.86
#SITES = 102: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.574753
2 32.514877
3 32.095896
4 32.045540
5 32.012649
6 31.881524
7 31.874667
8 31.460479
9 31.302345
10 31.075940
11 31.074608
12 31.019422
13 30.761393
14 30.761261
15 30.512908
16 30.360289
17 30.332555
18 30.329409
19 30.172801
20 30.154325
21 30.152796
22 30.150291
23 30.143249
24 30.137757
25 30.079568
26 30.012452
27 29.974574
28 29.932424
29 29.749423
30 29.725008
31 29.719857
32 29.208691
33 29.199418
34 29.033150
35 28.994650
36 28.988031
37 28.959894
38 28.887561
39 28.629943
40 28.628373
41 28.615990
42 28.611532
43 28.598455
44 28.555230
45 28.502788
46 28.429892
47 28.418791
48 28.357977
49 28.356732
50 28.349337
51 28.335509
52 28.326608
53 28.229924
54 28.218019
55 28.197580
56 28.037924
57 28.023802
58 27.984665
59 27.971474
60 27.959497
61 27.941805
62 27.864921
63 27.852868
64 27.790235
65 27.749919
66 27.742863
67 27.668186
68 27.629109
69 27.616340
70 27.600578
71 27.597307
72 27.519136
73 27.417377
74 27.389336
75 27.368532
76 27.314356
77 27.271523
78 27.252805
79 27.189940
80 27.137267
81 27.122286
82 27.089343
83 27.034705
84 27.034338
85 27.024479
86 26.952847
87 26.927260
88 26.882471
89 26.817838
90 26.801654
91 26.797616
92 26.795551
93 26.790531
94 26.784592
95 26.768513
96 26.692339
97 26.686855
98 26.576917
99 26.551085
100 26.509639
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #77 of 107
0% 100%
|==| DONE
Top 102 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #77 of 107
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.183 0.785 0.775 +23.62 3.84 0 4 32.01/ 32.05
2 1 0.834 0.052 0.997 +23.29 3.96 12 3 32.57/ 32.57
3 3 0.616 0.304 0.444 +22.75 3.86 12 1 32.10/ 32.10
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.616741 4
2 23.290570 3
3 22.746614 1
$$
SET #2 of 32 TRIAL #78 of 107
-----------------------------
Search Euler = 191.0 166.5 255.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9581
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8289 (4.81)
Highest Score (Z-score): 35.2032 (4.45)
Lowest Score (Z-score): -4.86014 (-3.89)
Finding symmetry equivalents...
Done
984 unique interpolated peaks in FTF
Storing points...
Done
984 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.894 0.526 0.048 35.3146 4.47
2 0.170 0.080 0.451 34.3142 4.26
3 0.264 0.013 0.559 32.3781 3.86
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.314627
2 34.314227
3 32.378125
4 31.920871
5 30.799186
6 30.795874
7 30.750463
8 30.401713
9 29.993406
10 29.976119
11 29.932100
12 29.809595
13 29.710771
14 29.708982
15 29.699349
16 29.695712
17 29.694984
18 29.690297
19 29.605911
20 29.537437
21 29.411160
22 29.394444
23 29.361314
24 29.326464
25 29.323239
26 29.268227
27 29.216386
28 29.159764
29 29.137470
30 29.129538
31 29.126690
32 29.120955
33 29.114346
34 29.061653
35 29.018861
36 29.012207
37 28.983895
38 28.918720
39 28.888397
40 28.859173
41 28.830803
42 28.830423
43 28.828693
44 28.821934
45 28.807099
46 28.800235
47 28.798489
48 28.791550
49 28.759316
50 28.754005
51 28.747433
52 28.579066
53 28.447882
54 28.399152
55 28.382472
56 28.344956
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #78 of 107
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #78 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.894 0.526 0.048 +25.94 4.47 0 1 35.31/ 35.31
2 2 0.170 0.080 0.451 +24.62 4.26 12 1 34.31/ 34.31
3 3 0.264 0.013 0.559 +23.35 3.86 14 1 32.38/ 32.38
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.938521 1
2 24.617902 1
3 23.351926 1
$$
SET #2 of 32 TRIAL #79 of 107
-----------------------------
Search Euler = 67.4 78.7 354.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9529
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4948 (4.59)
Highest Score (Z-score): 33.5093 (4.14)
Lowest Score (Z-score): -3.94943 (-4.01)
Finding symmetry equivalents...
Done
949 unique interpolated peaks in FTF
Storing points...
Done
949 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.037 0.458 0.006 33.7157 4.18
2 0.524 0.467 0.032 31.4699 3.69
3 0.303 0.782 0.949 31.4644 3.69
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.715654
2 31.469925
3 31.464379
4 31.458987
5 30.681324
6 30.654068
7 30.631100
8 30.630871
9 30.399823
10 30.357456
11 29.949982
12 29.890993
13 29.581134
14 29.502573
15 29.302982
16 29.299787
17 29.246676
18 29.033282
19 28.988503
20 28.981976
21 28.978550
22 28.769502
23 28.729604
24 28.709363
25 28.679298
26 28.660008
27 28.647823
28 28.598375
29 28.561339
30 28.559757
31 28.536062
32 28.519732
33 28.382544
34 28.266974
35 28.211032
36 28.158327
37 28.031400
38 28.028795
39 28.027424
40 28.018748
41 28.005313
42 27.993086
43 27.904285
44 27.898705
45 27.878836
46 27.875347
47 27.870543
48 27.856256
49 27.851064
50 27.796795
51 27.787637
52 27.705566
53 27.699564
54 27.683200
55 27.623199
56 27.602777
57 27.593687
58 27.591028
59 27.586881
60 27.567333
61 27.496626
62 27.492379
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #79 of 107
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #79 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.037 0.458 0.006 +25.53 4.18 0 1 33.72/ 33.72
2 3 0.303 0.782 0.949 +22.12 3.69 7 2 31.46/ 31.46
3 9 0.192 0.473 0.588 +22.05 3.46 12 2 30.40/ 30.40
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.529108 1
2 22.116049 2
3 22.054533 2
$$
SET #2 of 32 TRIAL #80 of 107
-----------------------------
Search Euler = 260.7 149.5 314.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5769
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7895 (4.42)
Highest Score (Z-score): 33.7538 (4.29)
Lowest Score (Z-score): -6.04449 (-4.71)
Finding symmetry equivalents...
Done
1057 unique interpolated peaks in FTF
Storing points...
Done
1057 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.119 0.883 0.661 33.8212 4.30
2 0.116 0.539 0.955 32.8522 4.08
3 0.878 0.665 0.341 32.3886 3.98
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.821186
2 32.852204
3 32.388614
4 32.158353
5 31.909623
6 31.885024
7 31.884528
8 31.860569
9 31.115569
10 31.096046
11 30.710445
12 30.471968
13 30.452664
14 30.358042
15 30.155624
16 30.021811
17 29.951586
18 29.852127
19 29.832953
20 29.832512
21 29.820063
22 29.552082
23 29.540659
24 29.522766
25 29.493926
26 29.412475
27 29.403774
28 29.307670
29 29.298451
30 29.288925
31 29.259491
32 29.199951
33 29.160615
34 29.091511
35 29.087259
36 28.879091
37 28.808001
38 28.752260
39 28.588923
40 28.546700
41 28.544205
42 28.448456
43 28.438609
44 28.412587
45 28.402422
46 28.213382
47 28.194940
48 28.111283
49 28.091123
50 27.967651
51 27.876306
52 27.866673
53 27.862685
54 27.860233
55 27.857521
56 27.837166
57 27.831557
58 27.742828
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #80 of 107
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #80 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.119 0.883 0.661 +24.81 4.30 0 1 33.82/ 33.82
2 3 0.878 0.665 0.341 +24.40 3.98 9 2 32.39/ 32.39
3 2 0.116 0.539 0.955 +24.16 4.08 12 1 32.85/ 32.85
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.809397 1
2 24.401419 2
3 24.156100 1
$$
SET #2 of 32 TRIAL #81 of 107
-----------------------------
Search Euler = 293.6 5.7 299.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4771
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8294 (4.50)
Highest Score (Z-score): 34.7847 (4.43)
Lowest Score (Z-score): -5.45752 (-4.50)
Finding symmetry equivalents...
Done
1029 unique interpolated peaks in FTF
Storing points...
Done
1029 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.546 0.315 0.998 34.9049 4.46
2 0.545 0.315 0.999 34.8703 4.45
3 0.610 0.147 0.929 33.8470 4.22
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.904862
2 34.870277
3 33.846960
4 33.803738
5 33.482854
6 33.472162
7 31.252604
8 31.068440
9 31.059997
10 31.035855
11 30.876173
12 30.607119
13 30.550596
14 30.343200
15 30.327394
16 30.277201
17 30.274413
18 30.164845
19 30.144668
20 29.817759
21 29.697611
22 29.640168
23 29.548603
24 29.512295
25 29.492191
26 29.461297
27 29.446522
28 29.426574
29 29.368639
30 29.284138
31 29.279594
32 29.243385
33 29.216406
34 29.177939
35 29.173535
36 29.132783
37 29.126789
38 29.103781
39 29.087788
40 28.983732
41 28.936975
42 28.930195
43 28.878446
44 28.837314
45 28.831051
46 28.826195
47 28.785416
48 28.776720
49 28.734473
50 28.611031
51 28.584406
52 28.563460
53 28.544835
54 28.522578
55 28.494265
56 28.396289
57 28.388114
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #81 of 107
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #81 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.546 0.315 0.998 +26.45 4.46 0 2 34.90/ 34.90
2 3 0.610 0.147 0.929 +25.24 4.22 4 2 33.85/ 33.85
3 5 0.471 0.106 0.055 +24.20 4.14 5 2 33.48/ 33.48
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.450450 2
2 25.236116 2
3 24.195960 2
$$
SET #2 of 32 TRIAL #82 of 107
-----------------------------
Search Euler = 229.7 176.2 100.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.23
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6026 (5.15)
Highest Score (Z-score): 36.7606 (4.69)
Lowest Score (Z-score): -9.64007 (-4.32)
Finding symmetry equivalents...
Done
872 unique interpolated peaks in FTF
Storing points...
Done
872 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.616 0.941 0.540 36.9763 4.73
2 0.041 0.040 0.436 32.7800 3.92
3 0.909 0.987 0.547 32.6710 3.89
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.976282
2 32.780016
3 32.670966
4 32.218100
5 31.900481
6 31.654362
7 31.462270
8 31.306070
9 31.176048
10 30.931389
11 30.678849
12 30.282041
13 30.266114
14 30.163892
15 30.124479
16 29.974520
17 29.969256
18 29.889084
19 29.609628
20 29.468975
21 29.467059
22 29.454043
23 29.349726
24 29.344672
25 29.344594
26 29.338162
27 29.311058
28 29.264885
29 29.264014
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #82 of 107
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #82 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.616 0.941 0.540 +25.80 4.73 0 1 36.98/ 36.98
2 3 0.909 0.987 0.547 +22.89 3.89 6 1 32.67/ 32.67
3 2 0.041 0.040 0.436 +21.93 3.92 9 1 32.78/ 32.78
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.802198 1
2 22.893556 1
3 21.925748 1
$$
SET #2 of 32 TRIAL #83 of 107
-----------------------------
Search Euler = 279.5 9.2 119.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3462
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7467 (4.99)
Highest Score (Z-score): 39.2322 (5.11)
Lowest Score (Z-score): -7.24025 (-4.21)
Finding symmetry equivalents...
Done
957 unique interpolated peaks in FTF
Storing points...
Done
957 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 8 sites over 67.5% of top
8 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.053 0.853 0.477 39.3325 5.13
2 0.637 0.853 0.885 32.6439 3.79
3 0.647 0.860 0.884 32.3489 3.73
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.332535
2 32.643906
3 32.348867
4 31.846246
5 31.809237
6 31.644803
7 31.175290
8 31.126651
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #83 of 107
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #83 of 107
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.053 0.853 0.477 +27.91 5.13 0 1 39.33/ 39.33
2 5 0.629 0.790 0.322 +23.01 3.62 9 2 31.81/ 31.85
3 2 0.637 0.853 0.885 +22.46 3.79 15 2 32.64/ 32.64
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.910672 1
2 23.012377 2
3 22.460146 2
$$
SET #2 of 32 TRIAL #84 of 107
-----------------------------
Search Euler = 278.7 123.5 151.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3749
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7687 (4.43)
Highest Score (Z-score): 33.2113 (4.17)
Lowest Score (Z-score): -3.74469 (-4.18)
Finding symmetry equivalents...
Done
1079 unique interpolated peaks in FTF
Storing points...
Done
1079 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.718 0.346 0.035 33.3631 4.20
2 0.719 0.347 0.035 33.2990 4.19
3 0.655 0.450 0.937 33.1235 4.15
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.363134
2 33.299014
3 33.123491
4 33.087366
5 32.255276
6 32.233621
7 31.977333
8 31.771769
9 31.727657
10 31.507847
11 31.436388
12 31.432368
13 31.327157
14 31.093495
15 31.063252
16 30.541440
17 30.480108
18 30.477895
19 30.460463
20 30.437246
21 30.261918
22 30.226423
23 30.027609
24 29.982553
25 29.981390
26 29.959799
27 29.867739
28 29.769326
29 29.743427
30 29.531962
31 29.353277
32 29.265868
33 29.231083
34 29.118906
35 29.047309
36 28.907887
37 28.872543
38 28.839370
39 28.821485
40 28.799215
41 28.718024
42 28.717232
43 28.713605
44 28.517203
45 28.481747
46 28.475046
47 28.323468
48 28.128586
49 28.061257
50 28.026604
51 27.979441
52 27.847675
53 27.818642
54 27.812305
55 27.757682
56 27.741223
57 27.680884
58 27.641573
59 27.641409
60 27.639010
61 27.598650
62 27.547888
63 27.538620
64 27.472974
65 27.467865
66 27.449538
67 27.437406
68 27.435133
69 27.384825
70 27.347289
71 27.341861
72 27.334571
73 27.324955
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #84 of 107
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #84 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.719 0.347 0.035 +25.28 4.19 0 2 33.30/ 33.36
2 3 0.655 0.450 0.937 +25.19 4.15 4 2 33.12/ 33.12
3 8 0.417 0.719 0.916 +23.61 3.84 11 2 31.77/ 31.77
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.280513 2
2 25.188279 2
3 23.610946 2
$$
SET #2 of 32 TRIAL #85 of 107
-----------------------------
Search Euler = 72.3 66.0 344.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2933
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9249 (4.65)
Highest Score (Z-score): 33.8349 (4.28)
Lowest Score (Z-score): -6.76867 (-4.45)
Finding symmetry equivalents...
Done
1043 unique interpolated peaks in FTF
Storing points...
Done
1043 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.004 0.462 0.026 33.9237 4.30
2 0.005 0.463 0.026 33.8809 4.29
3 0.112 0.778 0.057 31.7389 3.83
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.923678
2 33.880904
3 31.738934
4 31.438110
5 30.514601
6 30.476369
7 30.464975
8 30.459823
9 30.265325
10 30.143133
11 30.122152
12 29.817892
13 29.794252
14 29.686801
15 29.616790
16 29.613137
17 29.261689
18 29.128029
19 29.102395
20 28.957333
21 28.890550
22 28.434709
23 28.421930
24 28.421156
25 28.411383
26 28.198102
27 28.157514
28 28.091708
29 28.087170
30 28.081642
31 28.073390
32 28.052045
33 28.051953
34 27.962083
35 27.771179
36 27.756822
37 27.718140
38 27.713792
39 27.695558
40 27.661392
41 27.636988
42 27.635012
43 27.630758
44 27.627687
45 27.615100
46 27.547254
47 27.542109
48 27.460927
49 27.445343
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #85 of 107
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #85 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.005 0.463 0.026 +23.47 4.29 0 2 33.88/ 33.92
2 4 0.544 0.902 0.293 +23.47 3.76 11 1 31.44/ 31.44
3 3 0.112 0.778 0.057 +23.11 3.83 6 1 31.74/ 31.74
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.466351 2
2 23.465708 1
3 23.112079 1
$$
SET #2 of 32 TRIAL #86 of 107
-----------------------------
Search Euler = 245.4 84.2 354.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5433
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5249 (4.98)
Highest Score (Z-score): 32.4812 (3.80)
Lowest Score (Z-score): -8.48841 (-4.42)
Finding symmetry equivalents...
Done
807 unique interpolated peaks in FTF
Storing points...
Done
807 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 136 sites over 67.5% of top
136 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.784 0.328 0.892 32.5622 3.82
2 0.784 0.328 0.892 32.5034 3.81
3 0.679 0.981 0.852 31.5274 3.61
#SITES = 136: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.562212
2 32.503369
3 31.527443
4 31.503364
5 31.407985
6 31.394639
7 31.366308
8 31.364158
9 31.271774
10 31.256336
11 31.218212
12 30.521818
13 30.216668
14 29.820497
15 29.816992
16 29.806588
17 29.638512
18 29.597688
19 29.576062
20 29.563212
21 29.306621
22 29.261083
23 29.216222
24 29.198086
25 29.036484
26 28.989795
27 28.914258
28 28.870465
29 28.858875
30 28.811086
31 28.731825
32 28.711977
33 28.703133
34 28.692890
35 28.636185
36 28.594280
37 28.561615
38 28.519487
39 28.466308
40 28.460333
41 28.382288
42 28.359002
43 28.299389
44 28.263224
45 28.170048
46 28.151655
47 28.151375
48 28.109631
49 28.106041
50 28.100800
51 27.989899
52 27.988621
53 27.946221
54 27.934148
55 27.920218
56 27.919334
57 27.893834
58 27.878367
59 27.824089
60 27.803953
61 27.767066
62 27.743013
63 27.739637
64 27.734483
65 27.716752
66 27.683016
67 27.661716
68 27.607250
69 27.558810
70 27.556526
71 27.556010
72 27.540733
73 27.477920
74 27.468188
75 27.360351
76 27.343895
77 27.333775
78 27.331414
79 27.324315
80 27.310704
81 27.263460
82 27.259741
83 27.259623
84 27.252618
85 27.230903
86 27.229566
87 27.206498
88 27.203512
89 27.202977
90 27.192509
91 27.183348
92 27.172593
93 27.142782
94 27.119880
95 27.110699
96 27.102164
97 27.100677
98 27.076100
99 27.070466
100 27.056719
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #86 of 107
0% 100%
|==| DONE
Top 136 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #86 of 107
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 70 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.784 0.328 0.892 +22.36 3.81 0 2 32.50/ 32.56
2 8 0.319 0.483 0.016 +22.17 3.58 10 2 31.36/ 31.39
3 11 0.865 0.258 0.026 +21.74 3.55 5 1 31.22/ 31.22
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.363175 2
2 22.172235 2
3 21.740072 1
$$
SET #2 of 32 TRIAL #87 of 107
-----------------------------
Search Euler = 74.0 75.2 340.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9756
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4228 (4.77)
Highest Score (Z-score): 33.7311 (4.25)
Lowest Score (Z-score): -7.99362 (-4.49)
Finding symmetry equivalents...
Done
919 unique interpolated peaks in FTF
Storing points...
Done
919 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.009 0.467 0.030 33.9033 4.29
2 0.009 0.467 0.030 33.8940 4.29
3 0.828 0.045 0.984 31.7282 3.83
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.903259
2 33.893994
3 31.728229
4 31.394098
5 31.383770
6 30.919616
7 30.199567
8 30.188882
9 30.050623
10 29.974643
11 29.972993
12 29.955467
13 29.804604
14 29.694848
15 29.678856
16 29.640103
17 29.048680
18 29.044776
19 29.043092
20 29.013216
21 28.986188
22 28.821622
23 28.772071
24 28.680145
25 28.542511
26 28.536709
27 28.468163
28 28.459603
29 28.420978
30 28.302352
31 28.285807
32 28.272625
33 28.270714
34 28.151092
35 28.079532
36 28.066757
37 27.810820
38 27.795861
39 27.791153
40 27.789644
41 27.767896
42 27.757875
43 27.551025
44 27.530380
45 27.519570
46 27.488395
47 27.472763
48 27.466508
49 27.413137
50 27.368226
51 27.343089
52 27.291673
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #87 of 107
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #87 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.009 0.467 0.030 +23.48 4.29 0 2 33.89/ 33.90
2 4 0.107 0.768 0.049 +23.25 3.76 5 2 31.39/ 31.39
3 3 0.828 0.045 0.984 +22.67 3.83 7 1 31.73/ 31.73
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.480486 2
2 23.252004 2
3 22.669814 1
$$
SET #2 of 32 TRIAL #88 of 107
-----------------------------
Search Euler = 273.6 120.1 121.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3484
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6651 (4.51)
Highest Score (Z-score): 36.0634 (4.74)
Lowest Score (Z-score): -3.79076 (-4.09)
Finding symmetry equivalents...
Done
1081 unique interpolated peaks in FTF
Storing points...
Done
1081 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.918 0.466 0.957 36.1328 4.76
2 0.919 0.467 0.958 36.1065 4.75
3 0.909 0.452 0.949 35.6470 4.65
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.132764
2 36.106524
3 35.646968
4 32.742841
5 32.738027
6 32.696472
7 31.829895
8 31.784769
9 31.696578
10 31.690289
11 31.560227
12 31.433869
13 31.392780
14 31.284864
15 31.274765
16 31.226067
17 30.808884
18 30.777481
19 30.768727
20 30.686789
21 30.509226
22 30.243344
23 30.240561
24 30.223032
25 30.201479
26 30.141576
27 30.038335
28 30.031018
29 29.876224
30 29.855751
31 29.842557
32 29.842443
33 29.789773
34 29.735382
35 29.716789
36 29.632356
37 29.621062
38 29.612722
39 29.590596
40 29.330642
41 29.300768
42 29.265259
43 29.173545
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #88 of 107
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #88 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.918 0.466 0.957 +27.39 4.76 0 3 36.13/ 36.13
2 5 0.415 0.970 0.959 +23.95 4.00 10 2 32.74/ 32.74
3 6 0.854 0.853 0.230 +23.59 4.00 10 1 32.70/ 32.70
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.394307 3
2 23.947971 2
3 23.587270 1
$$
SET #2 of 32 TRIAL #89 of 107
-----------------------------
Search Euler = 23.8 166.9 253.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7441
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2775 (5.08)
Highest Score (Z-score): 35.4281 (4.36)
Lowest Score (Z-score): -6.2156 (-3.84)
Finding symmetry equivalents...
Done
852 unique interpolated peaks in FTF
Storing points...
Done
852 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.046 0.032 0.434 35.4777 4.37
2 0.256 0.024 0.450 33.5735 4.00
3 0.266 0.204 0.555 33.4424 3.97
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.477749
2 33.573533
3 33.442360
4 33.427696
5 33.207133
6 32.037157
7 32.017386
8 31.973850
9 31.937796
10 31.892534
11 31.870625
12 31.710260
13 31.379228
14 31.361301
15 31.258090
16 31.256053
17 31.071903
18 31.065797
19 30.956487
20 30.951463
21 30.934317
22 30.918658
23 30.773681
24 30.731381
25 30.719671
26 30.713622
27 30.693993
28 30.659404
29 30.607044
30 30.601746
31 30.580320
32 30.570068
33 30.285096
34 30.277315
35 30.225441
36 30.031259
37 29.983438
38 29.979219
39 29.922780
40 29.916327
41 29.852724
42 29.573757
43 29.556657
44 29.551132
45 29.543128
46 29.495317
47 29.489129
48 29.459130
49 29.406075
50 28.899316
51 28.877653
52 28.863805
53 28.796017
54 28.603123
55 28.571155
56 28.475020
57 28.465215
58 28.433186
59 28.406758
60 28.378689
61 28.346267
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #89 of 107
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #89 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.256 0.024 0.450 +23.48 4.00 0 1 33.57/ 33.57
2 1 0.046 0.032 0.434 +22.73 4.37 4 1 35.48/ 35.48
3 4 0.265 0.204 0.555 +22.35 3.97 4 2 33.43/ 33.44
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.483806 1
2 22.733902 1
3 22.351429 2
$$
SET #2 of 32 TRIAL #90 of 107
-----------------------------
Search Euler = 278.1 111.5 116.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.206
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7078 (4.51)
Highest Score (Z-score): 37.4427 (5.04)
Lowest Score (Z-score): -3.771 (-4.09)
Finding symmetry equivalents...
Done
972 unique interpolated peaks in FTF
Storing points...
Done
972 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.913 0.465 0.952 37.4896 5.05
2 0.913 0.465 0.952 37.4453 5.04
3 0.971 0.993 0.459 32.3466 3.91
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.489601
2 37.445264
3 32.346635
4 32.310077
5 31.830514
6 31.453919
7 31.375700
8 31.327921
9 30.919872
10 30.734010
11 30.380436
12 30.202729
13 30.186121
14 30.160629
15 30.154101
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #90 of 107
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #90 of 107
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.913 0.465 0.952 +29.52 5.05 0 2 37.49/ 37.49
2 5 0.777 0.085 0.876 +23.12 3.79 7 1 31.83/ 31.83
3 7 0.829 0.918 0.548 +22.46 3.69 13 1 31.38/ 31.38
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.522714 2
2 23.123978 1
3 22.455723 1
$$
SET #2 of 32 TRIAL #91 of 107
-----------------------------
Search Euler = 66.0 111.2 326.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.686
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0626 (4.62)
Highest Score (Z-score): 31.6973 (3.82)
Lowest Score (Z-score): -5.48608 (-4.24)
Finding symmetry equivalents...
Done
846 unique interpolated peaks in FTF
Storing points...
Done
846 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 138 sites over 67.5% of top
138 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.218 0.984 0.541 31.7489 3.83
2 0.218 0.984 0.541 31.7401 3.83
3 0.667 0.937 0.774 31.0740 3.69
#SITES = 138: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.748918
2 31.740100
3 31.073994
4 31.049519
5 30.582039
6 30.533209
7 30.528790
8 30.500169
9 30.498660
10 30.168036
11 29.961608
12 29.894863
13 29.892436
14 29.891281
15 29.854880
16 29.807043
17 29.734589
18 29.562620
19 29.554541
20 29.551479
21 29.530578
22 29.528518
23 29.333142
24 29.221923
25 29.175479
26 29.158062
27 28.903581
28 28.886345
29 28.879366
30 28.795726
31 28.777371
32 28.705702
33 28.694938
34 28.686794
35 28.678606
36 28.652361
37 28.615092
38 28.378979
39 28.372004
40 28.341727
41 28.245226
42 28.242951
43 28.065290
44 28.063295
45 28.059995
46 28.054495
47 28.050349
48 28.043686
49 28.032441
50 28.028361
51 28.026863
52 27.944531
53 27.941620
54 27.911242
55 27.882032
56 27.867486
57 27.853874
58 27.808508
59 27.789321
60 27.777721
61 27.766837
62 27.761276
63 27.728218
64 27.724191
65 27.641337
66 27.635822
67 27.600602
68 27.570660
69 27.560791
70 27.525068
71 27.453722
72 27.422496
73 27.421853
74 27.401869
75 27.400834
76 27.373101
77 27.306640
78 27.299251
79 27.275325
80 27.209332
81 27.169403
82 27.168542
83 27.145284
84 27.050059
85 27.030080
86 26.998753
87 26.992915
88 26.990133
89 26.973417
90 26.969585
91 26.969551
92 26.964440
93 26.961856
94 26.920049
95 26.915591
96 26.888286
97 26.872615
98 26.871316
99 26.848865
100 26.755598
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #91 of 107
0% 100%
|==| DONE
Top 138 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #91 of 107
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 74 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.218 0.984 0.541 +22.90 3.83 0 2 31.75/ 31.75
2 5 0.219 0.717 0.628 +22.19 3.58 7 1 30.58/ 30.58
3 17 0.014 0.979 0.536 +22.09 3.40 4 3 29.73/ 29.81
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.899682 2
2 22.194249 1
3 22.089617 3
$$
SET #2 of 32 TRIAL #92 of 107
-----------------------------
Search Euler = 343.1 78.0 200.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6446
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6123 (4.62)
Highest Score (Z-score): 31.2048 (3.80)
Lowest Score (Z-score): -5.47557 (-4.13)
Finding symmetry equivalents...
Done
1032 unique interpolated peaks in FTF
Storing points...
Done
1032 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 160 sites over 67.5% of top
160 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.507 0.577 0.068 31.2749 3.82
2 0.925 0.445 0.425 30.9986 3.76
3 0.428 0.508 0.298 30.8290 3.72
#SITES = 160: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.274898
2 30.998557
3 30.829015
4 30.828868
5 30.642592
6 30.634079
7 30.629509
8 30.514913
9 30.262851
10 30.241428
11 30.005017
12 29.906565
13 29.885374
14 29.882721
15 29.684587
16 29.671130
17 29.620265
18 29.547242
19 29.523518
20 29.517781
21 29.361996
22 29.359564
23 29.355261
24 29.350231
25 29.237614
26 29.224042
27 29.159208
28 29.150981
29 29.094295
30 28.987753
31 28.935843
32 28.909384
33 28.879527
34 28.695903
35 28.459103
36 28.441041
37 28.325899
38 28.284438
39 28.271626
40 28.250353
41 28.244553
42 28.149792
43 28.141940
44 28.087053
45 28.078422
46 28.061361
47 28.016305
48 28.010851
49 28.007522
50 28.001339
51 27.977318
52 27.954145
53 27.929541
54 27.852242
55 27.826214
56 27.777376
57 27.751094
58 27.671581
59 27.610312
60 27.572897
61 27.571211
62 27.555812
63 27.501658
64 27.468009
65 27.368901
66 27.341360
67 27.336012
68 27.281618
69 27.249752
70 27.231346
71 27.226642
72 27.213273
73 27.165190
74 27.138476
75 27.103143
76 27.102016
77 27.095251
78 27.082476
79 27.011482
80 26.976069
81 26.961386
82 26.929482
83 26.890767
84 26.871836
85 26.862513
86 26.857853
87 26.851856
88 26.841744
89 26.806551
90 26.753646
91 26.727293
92 26.726779
93 26.682641
94 26.679770
95 26.674934
96 26.671479
97 26.649087
98 26.634967
99 26.613142
100 26.574180
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #92 of 107
0% 100%
|==| DONE
Top 160 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #92 of 107
0% 100%
|===========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 86 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.925 0.445 0.425 +23.02 3.76 0 1 31.00/ 31.00
2 1 0.507 0.577 0.068 +22.57 3.82 14 2 31.27/ 31.27
3 5 0.916 0.805 0.791 +22.16 3.68 11 2 30.64/ 30.64
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.018628 1
2 22.572557 2
3 22.163999 2
$$
SET #2 of 32 TRIAL #93 of 107
-----------------------------
Search Euler = 249.8 82.3 342.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5996
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9573 (5.06)
Highest Score (Z-score): 33.7042 (4.10)
Lowest Score (Z-score): -9.7812 (-4.50)
Finding symmetry equivalents...
Done
877 unique interpolated peaks in FTF
Storing points...
Done
877 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.280 0.130 0.641 33.7890 4.12
2 0.461 0.247 0.953 30.9794 3.56
3 0.462 0.249 0.954 30.9070 3.55
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.788957
2 30.979414
3 30.906970
4 30.865802
5 30.862725
6 30.697988
7 30.586603
8 30.489950
9 30.087260
10 29.932599
11 29.914899
12 29.911872
13 29.883540
14 29.663393
15 29.644642
16 29.415852
17 29.406422
18 29.384633
19 29.180637
20 29.017840
21 28.953787
22 28.919070
23 28.816036
24 28.606752
25 28.569093
26 28.558161
27 28.492307
28 28.223028
29 28.189402
30 28.145778
31 28.142996
32 28.138366
33 28.133737
34 28.124617
35 28.105829
36 28.065372
37 28.060521
38 28.038533
39 27.954670
40 27.941566
41 27.882454
42 27.844481
43 27.837979
44 27.727880
45 27.703589
46 27.673539
47 27.647922
48 27.640720
49 27.585825
50 27.568385
51 27.538798
52 27.524791
53 27.487133
54 27.481608
55 27.477156
56 27.472352
57 27.470846
58 27.456546
59 27.454113
60 27.423433
61 27.410853
62 27.399000
63 27.396745
64 27.394311
65 27.275565
66 27.260170
67 27.249614
68 27.247580
69 27.241153
70 27.236807
71 27.218599
72 27.141670
73 27.140502
74 27.105003
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #93 of 107
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #93 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.280 0.130 0.641 +23.53 4.12 0 1 33.79/ 33.79
2 2 0.461 0.247 0.953 +21.19 3.56 8 2 30.98/ 30.98
3 4 0.323 0.479 0.015 +21.01 3.54 11 2 30.87/ 30.87
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.526677 1
2 21.193359 2
3 21.014922 2
$$
SET #2 of 32 TRIAL #94 of 107
-----------------------------
Search Euler = 185.4 162.8 244.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8032
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9369 (4.67)
Highest Score (Z-score): 34.6387 (4.43)
Lowest Score (Z-score): -4.4637 (-3.94)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.890 0.516 0.046 34.8186 4.47
2 0.891 0.517 0.046 34.7988 4.47
3 0.263 0.996 0.557 33.4489 4.18
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.818611
2 34.798793
3 33.448892
4 31.857459
5 31.833014
6 31.803202
7 31.761495
8 31.743473
9 31.721755
10 31.709964
11 31.453683
12 30.711240
13 30.575308
14 30.559303
15 30.247597
16 30.206510
17 30.184633
18 30.060922
19 30.052091
20 30.048605
21 29.979213
22 29.952585
23 29.835909
24 29.771752
25 29.761614
26 29.738635
27 29.721559
28 29.541775
29 29.541054
30 29.476694
31 29.381237
32 29.370181
33 29.341399
34 29.244599
35 29.236315
36 29.200950
37 29.196439
38 29.108010
39 29.067088
40 29.064119
41 29.057062
42 28.982922
43 28.958639
44 28.849532
45 28.849116
46 28.827515
47 28.819104
48 28.462544
49 28.360554
50 28.353688
51 28.296174
52 28.279143
53 28.238535
54 28.198457
55 28.090977
56 28.087446
57 28.085723
58 28.070362
59 28.056668
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #94 of 107
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #94 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.891 0.517 0.046 +25.76 4.47 0 2 34.80/ 34.82
2 3 0.263 0.996 0.557 +24.62 4.18 14 1 33.45/ 33.45
3 6 0.264 0.376 0.291 +23.35 3.83 12 2 31.80/ 31.80
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.764243 2
2 24.621890 1
3 23.347447 2
$$
SET #2 of 32 TRIAL #95 of 107
-----------------------------
Search Euler = 242.5 80.3 357.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5835
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8233 (5.09)
Highest Score (Z-score): 31.6214 (3.69)
Lowest Score (Z-score): -10.249 (-4.53)
Finding symmetry equivalents...
Done
797 unique interpolated peaks in FTF
Storing points...
Done
797 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 143 sites over 67.5% of top
143 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.681 0.984 0.855 31.7338 3.72
2 0.779 0.327 0.895 31.6965 3.71
3 0.779 0.326 0.895 31.6729 3.70
#SITES = 143: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.733780
2 31.696453
3 31.672923
4 31.229227
5 31.202524
6 30.695618
7 30.647087
8 30.597393
9 30.566831
10 29.966307
11 29.774615
12 29.767659
13 29.721497
14 29.607885
15 29.584700
16 29.491361
17 29.481320
18 29.479435
19 29.443505
20 29.409053
21 29.406943
22 29.400394
23 29.299093
24 28.969095
25 28.955806
26 28.897538
27 28.791897
28 28.754984
29 28.575995
30 28.493044
31 28.449672
32 28.437816
33 28.419122
34 28.411085
35 28.354039
36 28.334097
37 28.289651
38 28.277467
39 28.267054
40 28.261267
41 28.208226
42 28.052178
43 27.979287
44 27.968775
45 27.967197
46 27.964906
47 27.786305
48 27.776240
49 27.759147
50 27.732041
51 27.725900
52 27.689959
53 27.684174
54 27.669065
55 27.668830
56 27.664015
57 27.652645
58 27.621475
59 27.576828
60 27.480433
61 27.477512
62 27.465668
63 27.463710
64 27.457339
65 27.455595
66 27.447487
67 27.429891
68 27.427011
69 27.424589
70 27.398138
71 27.387321
72 27.371116
73 27.352915
74 27.342886
75 27.328289
76 27.321168
77 27.273745
78 27.216718
79 27.204015
80 27.198376
81 27.185830
82 27.176340
83 27.150108
84 27.135006
85 27.128738
86 27.115454
87 27.039400
88 27.031686
89 27.019470
90 27.013043
91 26.998781
92 26.978398
93 26.976710
94 26.963961
95 26.915143
96 26.883357
97 26.867661
98 26.806728
99 26.782167
100 26.773278
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #95 of 107
0% 100%
|==| DONE
Top 143 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #95 of 107
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 70 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.779 0.327 0.895 +21.38 3.71 0 2 31.70/ 31.70
2 4 0.322 0.483 0.018 +21.37 3.62 10 4 31.23/ 31.23
3 7 0.866 0.259 0.028 +20.87 3.50 5 1 30.65/ 30.65
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.376793 2
2 21.372879 4
3 20.869124 1
$$
SET #2 of 32 TRIAL #96 of 107
-----------------------------
Search Euler = 94.4 130.7 133.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3058
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1702 (4.81)
Highest Score (Z-score): 33.5724 (4.24)
Lowest Score (Z-score): -8.20689 (-4.45)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.425 0.860 0.944 33.7307 4.28
2 0.424 0.859 0.944 33.7154 4.27
3 0.813 0.043 0.545 33.5951 4.25
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.730675
2 33.715408
3 33.595094
4 32.404582
5 31.837306
6 31.830309
7 31.751118
8 31.215844
9 31.054091
10 31.043085
11 30.996761
12 30.781709
13 30.450260
14 30.449640
15 30.438215
16 30.383324
17 30.302923
18 30.287562
19 30.111437
20 30.086541
21 29.918166
22 29.903770
23 29.896097
24 29.830408
25 29.799916
26 29.792020
27 29.564146
28 29.520140
29 29.477989
30 29.428127
31 29.250287
32 29.032989
33 29.001011
34 28.847289
35 28.777622
36 28.759261
37 28.756292
38 28.450039
39 28.328716
40 28.315542
41 28.271179
42 28.185020
43 28.136927
44 28.112694
45 28.103125
46 28.097912
47 28.083077
48 28.073579
49 27.871975
50 27.868701
51 27.790617
52 27.767146
53 27.751468
54 27.747839
55 27.735688
56 27.720455
57 27.718715
58 27.684298
59 27.655632
60 27.646430
61 27.629020
62 27.612980
63 27.596274
64 27.571860
65 27.568305
66 27.557788
67 27.554728
68 27.348425
69 27.344999
70 27.335955
71 27.321449
72 27.257688
73 27.137538
74 27.066377
75 27.061636
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #96 of 107
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #96 of 107
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.813 0.043 0.545 +25.09 4.25 0 1 33.60/ 33.60
2 2 0.424 0.859 0.944 +24.38 4.27 14 2 33.72/ 33.73
3 4 0.971 0.099 0.445 +23.95 4.00 4 1 32.40/ 32.40
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.093837 1
2 24.383635 2
3 23.947834 1
$$
SET #2 of 32 TRIAL #97 of 107
-----------------------------
Search Euler = 86.9 169.9 132.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2709
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2835 (4.49)
Highest Score (Z-score): 35.2286 (4.67)
Lowest Score (Z-score): -5.65264 (-4.44)
Finding symmetry equivalents...
Done
1135 unique interpolated peaks in FTF
Storing points...
Done
1135 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.330 0.125 0.618 35.4374 4.71
2 0.257 0.957 0.544 34.8819 4.59
3 0.257 0.957 0.544 34.8507 4.58
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.437377
2 34.881925
3 34.850690
4 32.798482
5 32.779711
6 32.730067
7 32.209570
8 32.100149
9 31.958120
10 31.946263
11 31.857640
12 31.851907
13 31.451123
14 31.403881
15 31.383305
16 31.353727
17 30.946677
18 30.902811
19 30.866258
20 30.860336
21 30.730905
22 30.611478
23 29.748008
24 29.544718
25 29.375625
26 29.360437
27 29.099930
28 28.965614
29 28.961557
30 28.793020
31 28.738542
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #97 of 107
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #97 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.330 0.125 0.618 +26.65 4.71 0 1 35.44/ 35.44
2 3 0.257 0.957 0.544 +26.17 4.58 3 2 34.85/ 34.88
3 19 0.192 0.058 0.443 +23.50 3.69 5 2 30.87/ 30.87
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.650557 1
2 26.171676 2
3 23.495791 2
$$
SET #2 of 32 TRIAL #98 of 107
-----------------------------
Search Euler = 70.6 72.5 345.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9413
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2542 (4.71)
Highest Score (Z-score): 33.5148 (4.30)
Lowest Score (Z-score): -7.04102 (-4.31)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.009 0.463 0.027 33.5921 4.32
2 0.109 0.757 0.043 32.0853 4.00
3 0.109 0.757 0.043 32.0485 3.99
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.592101
2 32.085329
3 32.048537
4 31.019485
5 31.015698
6 30.914289
7 30.187750
8 30.140514
9 29.855302
10 29.827620
11 29.670342
12 28.665188
13 28.359110
14 28.346923
15 28.324832
16 28.095066
17 27.994299
18 27.945096
19 27.941772
20 27.830575
21 27.740505
22 27.740246
23 27.592787
24 27.588735
25 27.573577
26 27.460288
27 27.454830
28 27.438305
29 27.434982
30 27.425026
31 27.417011
32 27.325982
33 27.325399
34 27.307639
35 27.299298
36 27.253796
37 27.215372
38 27.197430
39 27.103064
40 27.029750
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #98 of 107
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #98 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.109 0.757 0.043 +23.84 4.00 0 2 32.09/ 32.09
2 1 0.009 0.463 0.027 +23.28 4.32 5 1 33.59/ 33.59
3 4 0.548 0.910 0.301 +22.87 3.77 10 2 31.02/ 31.02
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.839002 2
2 23.277579 1
3 22.870614 2
$$
SET #2 of 32 TRIAL #99 of 107
-----------------------------
Search Euler = 61.4 83.0 1.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3612
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8148 (4.37)
Highest Score (Z-score): 32.7679 (4.10)
Lowest Score (Z-score): -4.95577 (-4.52)
Finding symmetry equivalents...
Done
904 unique interpolated peaks in FTF
Storing points...
Done
904 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.689 0.086 0.809 32.8340 4.12
2 0.570 0.164 0.679 31.8447 3.89
3 0.570 0.164 0.679 31.8343 3.89
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.834022
2 31.844679
3 31.834315
4 31.167761
5 31.162425
6 30.913546
7 30.144420
8 30.117394
9 30.055187
10 30.032152
11 29.617601
12 29.611915
13 29.570496
14 29.507109
15 29.362350
16 29.355358
17 29.333125
18 29.328665
19 29.327581
20 29.311752
21 29.309505
22 29.296018
23 29.267522
24 29.168398
25 29.164966
26 29.147159
27 29.101258
28 29.079806
29 29.022337
30 28.997886
31 28.979814
32 28.965100
33 28.936218
34 28.879522
35 28.839339
36 28.810593
37 28.661837
38 28.653517
39 28.503000
40 28.437854
41 28.424052
42 28.415485
43 28.289640
44 28.284489
45 28.241528
46 28.224798
47 28.215052
48 28.164572
49 28.164161
50 28.159761
51 28.144243
52 28.087718
53 28.084768
54 27.997990
55 27.989094
56 27.961848
57 27.944023
58 27.816845
59 27.777945
60 27.743533
61 27.733973
62 27.706276
63 27.681983
64 27.676646
65 27.659750
66 27.656146
67 27.651748
68 27.647562
69 27.624470
70 27.566822
71 27.521864
72 27.483443
73 27.482199
74 27.458370
75 27.396044
76 27.379076
77 27.225663
78 27.187194
79 27.160997
80 27.147283
81 27.116138
82 27.111550
83 27.101087
84 27.086414
85 27.074508
86 27.066558
87 27.016891
88 27.004275
89 26.983423
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #99 of 107
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #99 of 107
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.689 0.086 0.809 +24.05 4.12 0 1 32.83/ 32.83
2 2 0.570 0.164 0.679 +22.95 3.89 5 2 31.84/ 31.84
3 5 0.529 0.740 0.862 +22.46 3.74 7 2 31.16/ 31.17
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.047304 1
2 22.953913 2
3 22.457751 2
$$
SET #2 of 32 TRIAL #100 of 107
------------------------------
Search Euler = 94.9 144.4 142.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.7107
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7776 (4.51)
Highest Score (Z-score): 35.6441 (4.85)
Lowest Score (Z-score): -5.53702 (-4.28)
Finding symmetry equivalents...
Done
1046 unique interpolated peaks in FTF
Storing points...
Done
1046 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.659 0.344 0.955 35.7583 4.87
2 0.798 0.044 0.541 31.4207 3.91
3 0.797 0.043 0.540 31.4060 3.91
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.758294
2 31.420667
3 31.406008
4 31.190974
5 30.625313
6 30.580409
7 30.568348
8 29.741832
9 29.740305
10 29.730916
11 29.426336
12 29.312420
13 29.202816
14 29.164569
15 29.147722
16 29.055218
17 29.047650
18 28.970216
19 28.944886
20 28.797946
21 28.729511
22 28.681010
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #100 of 107
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #100 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.659 0.344 0.955 +27.90 4.87 0 1 35.76/ 35.76
2 3 0.797 0.043 0.540 +23.90 3.91 13 4 31.41/ 31.42
3 5 0.954 0.097 0.437 +22.25 3.74 16 1 30.63/ 30.63
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.896105 1
2 23.895684 4
3 22.253829 1
$$
SET #2 of 32 TRIAL #101 of 107
------------------------------
Search Euler = 95.3 108.4 122.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6626
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.218 (4.85)
Highest Score (Z-score): 35.0203 (4.50)
Lowest Score (Z-score): -10.5137 (-4.90)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.962 0.926 0.005 35.0909 4.51
2 0.963 0.926 0.005 35.0654 4.51
3 0.110 0.091 0.578 33.9128 4.27
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.090914
2 35.065373
3 33.912783
4 32.904867
5 31.940940
6 31.925907
7 31.909511
8 31.338935
9 31.135455
10 31.133044
11 31.066298
12 31.058118
13 30.901786
14 30.896276
15 30.863849
16 30.829868
17 30.808185
18 30.720783
19 30.717295
20 30.196368
21 30.193384
22 30.185678
23 30.142295
24 29.800941
25 29.538560
26 29.324909
27 29.306711
28 29.295918
29 29.290585
30 29.266781
31 29.261463
32 28.629923
33 28.617354
34 28.329796
35 28.286496
36 28.260780
37 28.226802
38 28.208600
39 28.194107
40 28.160680
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #101 of 107
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #101 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.962 0.926 0.005 +24.56 4.51 0 2 35.09/ 35.09
2 3 0.110 0.091 0.578 +23.46 4.27 13 1 33.91/ 33.91
3 4 0.872 0.259 0.868 +23.19 4.06 9 2 32.90/ 32.90
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.559079 2
2 23.463873 1
3 23.187344 2
$$
SET #2 of 32 TRIAL #102 of 107
------------------------------
Search Euler = 329.7 17.9 257.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6027
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5408 (4.44)
Highest Score (Z-score): 32.9272 (4.14)
Lowest Score (Z-score): -5.64736 (-4.54)
Finding symmetry equivalents...
Done
1006 unique interpolated peaks in FTF
Storing points...
Done
1006 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.968 0.027 0.628 33.0760 4.17
2 0.968 0.027 0.627 33.0708 4.17
3 0.681 0.009 0.620 33.0249 4.16
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.075987
2 33.070788
3 33.024933
4 32.084542
5 32.078157
6 31.006233
7 30.996200
8 30.613098
9 30.295868
10 30.293969
11 30.288686
12 29.973669
13 29.947533
14 29.923561
15 29.776258
16 29.316240
17 29.284258
18 29.218386
19 29.035589
20 28.731665
21 28.718366
22 28.637636
23 28.621011
24 28.540790
25 28.532281
26 28.510875
27 28.414137
28 28.306407
29 28.299971
30 28.294789
31 28.285160
32 28.276090
33 28.238852
34 28.198507
35 28.154795
36 28.119837
37 28.111170
38 28.102156
39 27.933146
40 27.884388
41 27.864445
42 27.817469
43 27.799328
44 27.660720
45 27.639878
46 27.571894
47 27.563511
48 27.527545
49 27.370131
50 27.350050
51 27.342925
52 27.332685
53 27.316501
54 27.307615
55 27.306874
56 27.154941
57 27.127782
58 27.114471
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #102 of 107
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #102 of 107
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.968 0.027 0.627 +24.24 4.17 0 2 33.07/ 33.08
2 3 0.681 0.009 0.620 +23.64 4.16 6 1 33.02/ 33.02
3 4 0.180 0.902 0.435 +23.05 3.95 8 2 32.08/ 32.08
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.238591 2
2 23.641593 1
3 23.049624 2
$$
SET #2 of 32 TRIAL #103 of 107
------------------------------
Search Euler = 36.1 107.4 22.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9588
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7988 (4.46)
Highest Score (Z-score): 31.3213 (3.93)
Lowest Score (Z-score): -5.98431 (-4.43)
Finding symmetry equivalents...
Done
1091 unique interpolated peaks in FTF
Storing points...
Done
1091 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 110 sites over 67.5% of top
110 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.897 0.454 0.076 31.4565 3.96
2 0.896 0.453 0.075 31.4476 3.95
3 0.088 0.777 0.398 31.2889 3.92
#SITES = 110: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.456487
2 31.447562
3 31.288918
4 31.283773
5 30.457399
6 30.401215
7 29.841525
8 29.753219
9 29.726315
10 29.459247
11 29.289835
12 28.998747
13 28.991506
14 28.777202
15 28.755793
16 28.728770
17 28.624219
18 28.609578
19 28.591089
20 28.589234
21 28.203175
22 28.173364
23 28.108070
24 27.964147
25 27.963570
26 27.903626
27 27.845681
28 27.732868
29 27.639345
30 27.633500
31 27.632362
32 27.628788
33 27.615071
34 27.601802
35 27.482794
36 27.465684
37 27.464209
38 27.302762
39 27.302309
40 27.220917
41 27.211737
42 27.210976
43 27.159901
44 27.155089
45 27.126659
46 27.125417
47 27.123462
48 27.116058
49 27.107573
50 27.086929
51 27.043144
52 27.037733
53 26.954977
54 26.901375
55 26.898274
56 26.761946
57 26.750138
58 26.749489
59 26.738407
60 26.711193
61 26.680610
62 26.675892
63 26.660642
64 26.657034
65 26.629337
66 26.621944
67 26.614302
68 26.613194
69 26.603084
70 26.594734
71 26.555222
72 26.553964
73 26.552275
74 26.541123
75 26.538862
76 26.537983
77 26.501860
78 26.451231
79 26.441271
80 26.431100
81 26.394808
82 26.389025
83 26.374436
84 26.326791
85 26.321702
86 26.300435
87 26.290788
88 26.243235
89 26.224896
90 26.224207
91 26.214600
92 26.205206
93 26.164710
94 26.148174
95 26.138380
96 26.067918
97 26.011071
98 25.983739
99 25.983328
100 25.973214
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #103 of 107
0% 100%
|==| DONE
Top 110 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #103 of 107
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.897 0.454 0.076 +22.90 3.96 0 2 31.46/ 31.46
2 3 0.088 0.777 0.398 +22.67 3.92 9 2 31.29/ 31.29
3 5 0.623 0.069 0.879 +22.22 3.73 8 4 30.46/ 30.46
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.899741 2
2 22.669530 2
3 22.221000 4
$$
SET #2 of 32 TRIAL #104 of 107
------------------------------
Search Euler = 284.3 5.3 110.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1855
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1294 (4.94)
Highest Score (Z-score): 36.4266 (4.72)
Lowest Score (Z-score): -9.57274 (-4.59)
Finding symmetry equivalents...
Done
965 unique interpolated peaks in FTF
Storing points...
Done
965 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.052 0.852 0.479 36.4597 4.72
2 0.300 0.905 0.472 32.1611 3.85
3 0.312 0.912 0.478 31.7687 3.77
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.459682
2 32.161086
3 31.768692
4 31.745409
5 31.699353
6 31.426970
7 31.364577
8 31.340986
9 31.337326
10 30.828680
11 30.671063
12 30.654989
13 30.134943
14 29.450890
15 29.436118
16 29.292119
17 29.256566
18 29.253942
19 29.024236
20 29.020920
21 29.015159
22 29.012007
23 28.989420
24 28.879176
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #104 of 107
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #104 of 107
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.052 0.852 0.479 +24.91 4.72 0 1 36.46/ 36.46
2 8 0.621 0.785 0.320 +22.58 3.69 9 3 31.34/ 31.34
3 2 0.300 0.905 0.472 +22.27 3.85 5 2 32.16/ 32.16
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.907944 1
2 22.576472 3
3 22.274244 2
$$
SET #2 of 32 TRIAL #105 of 107
------------------------------
Search Euler = 91.0 105.7 117.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5879
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9691 (4.87)
Highest Score (Z-score): 34.9311 (4.51)
Lowest Score (Z-score): -10.6567 (-4.86)
Finding symmetry equivalents...
Done
924 unique interpolated peaks in FTF
Storing points...
Done
924 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.402 0.785 0.897 34.9833 4.52
2 0.971 0.921 0.996 34.2792 4.38
3 0.971 0.921 0.997 34.2695 4.38
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.983350
2 34.279200
3 34.269463
4 32.972745
5 32.246997
6 32.230494
7 31.513492
8 31.486844
9 31.166873
10 31.037076
11 30.848522
12 30.734127
13 30.491941
14 30.038559
15 29.976194
16 29.959999
17 29.758556
18 29.576385
19 29.318380
20 29.315767
21 29.250479
22 29.020045
23 28.971329
24 28.955514
25 28.935733
26 28.902020
27 28.728694
28 28.665114
29 28.216737
30 28.182715
31 28.154024
32 28.136165
33 28.057678
34 28.055178
35 28.037074
36 28.031413
37 27.852102
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #105 of 107
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #105 of 107
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.971 0.921 0.996 +24.42 4.38 0 2 34.28/ 34.28
2 1 0.402 0.785 0.897 +24.39 4.52 11 1 34.98/ 34.98
3 6 0.772 0.382 0.980 +23.61 3.96 10 2 32.23/ 32.25
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.424444 2
2 24.389417 1
3 23.607697 2
$$
SET #2 of 32 TRIAL #106 of 107
------------------------------
Search Euler = 327.8 61.4 322.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4005
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6936 (4.50)
Highest Score (Z-score): 32.8015 (4.25)
Lowest Score (Z-score): -3.87737 (-3.91)
Finding symmetry equivalents...
Done
1213 unique interpolated peaks in FTF
Storing points...
Done
1213 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 81 sites over 67.5% of top
81 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.442 0.275 0.073 32.9192 4.28
2 0.161 0.063 0.792 31.2376 3.90
3 0.161 0.063 0.792 31.2251 3.90
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.919197
2 31.237637
3 31.225072
4 31.001535
5 30.687833
6 30.676115
7 30.612081
8 30.492745
9 30.485309
10 30.278638
11 30.252837
12 29.862267
13 29.518781
14 29.502486
15 29.496651
16 29.163779
17 29.135507
18 29.121475
19 28.908086
20 28.889268
21 28.872258
22 28.867541
23 28.697914
24 28.376283
25 28.373879
26 28.362394
27 28.354683
28 28.344348
29 28.342333
30 28.336368
31 28.294475
32 28.198427
33 28.173120
34 28.160998
35 28.128100
36 28.127458
37 28.127293
38 28.032131
39 28.025196
40 28.012584
41 28.008202
42 28.003287
43 27.980911
44 27.973431
45 27.960714
46 27.921604
47 27.910906
48 27.908617
49 27.904750
50 27.872570
51 27.871536
52 27.866249
53 27.814514
54 27.779977
55 27.751266
56 27.654383
57 27.639126
58 27.626490
59 27.568121
60 27.562117
61 27.557366
62 27.521196
63 27.388070
64 27.352973
65 27.259529
66 27.258335
67 27.208110
68 27.174089
69 27.163986
70 27.150935
71 27.117719
72 27.087673
73 26.936735
74 26.925555
75 26.862308
76 26.825780
77 26.807940
78 26.799856
79 26.771085
80 26.734408
81 26.698888
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #106 of 107
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #106 of 107
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.442 0.275 0.073 +24.80 4.28 0 1 32.92/ 32.92
2 2 0.161 0.063 0.792 +22.32 3.90 8 2 31.24/ 31.24
3 4 0.788 0.017 0.899 +22.26 3.85 12 2 31.00/ 31.00
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.803001 1
2 22.319435 2
3 22.258367 2
$$
SET #2 of 32 TRIAL #107 of 107
------------------------------
Search Euler = 40.8 103.1 25.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=11
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 272.5 71.1 315.6 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 11.7614
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5737
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0029 (4.38)
Highest Score (Z-score): 30.9629 (3.87)
Lowest Score (Z-score): -3.61886 (-4.03)
Finding symmetry equivalents...
Done
1024 unique interpolated peaks in FTF
Storing points...
Done
1024 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 119 sites over 67.5% of top
119 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.898 0.450 0.071 30.9724 3.88
2 0.900 0.452 0.074 30.9114 3.86
3 0.897 0.449 0.070 30.8950 3.86
#SITES = 119: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.972403
2 30.911418
3 30.895003
4 30.599627
5 30.154949
6 29.612223
7 29.244460
8 29.071378
9 28.870838
10 28.756289
11 28.731959
12 28.701250
13 28.539596
14 28.520059
15 28.348278
16 28.336616
17 28.194486
18 28.114068
19 28.084614
20 28.025926
21 27.934852
22 27.913293
23 27.896070
24 27.871619
25 27.858254
26 27.735130
27 27.574161
28 27.551163
29 27.469812
30 27.458012
31 27.423323
32 27.387888
33 27.380377
34 27.193792
35 27.178633
36 27.173626
37 27.034175
38 27.025301
39 27.023856
40 27.023222
41 26.992761
42 26.978978
43 26.943711
44 26.938809
45 26.923481
46 26.914045
47 26.845347
48 26.840033
49 26.820638
50 26.820546
51 26.807400
52 26.793181
53 26.757400
54 26.757318
55 26.753113
56 26.718947
57 26.715914
58 26.703168
59 26.699945
60 26.698525
61 26.694452
62 26.683849
63 26.678615
64 26.668995
65 26.645847
66 26.634948
67 26.622494
68 26.493032
69 26.481736
70 26.474776
71 26.465876
72 26.462990
73 26.433658
74 26.428749
75 26.411992
76 26.409406
77 26.391665
78 26.390040
79 26.340597
80 26.338780
81 26.308426
82 26.291621
83 26.191380
84 26.165780
85 26.117501
86 26.104888
87 26.099475
88 26.068299
89 25.991381
90 25.987176
91 25.975899
92 25.964493
93 25.902358
94 25.900720
95 25.865669
96 25.793082
97 25.773987
98 25.765394
99 25.749445
100 25.747187
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #2 of 32 TRIAL #107 of 107
0% 100%
|==| DONE
Top 119 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #2 of 32 TRIAL #107 of 107
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 71 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.900 0.452 0.074 +22.24 3.86 0 3 30.91/ 30.97
2 5 0.765 0.891 0.961 +21.57 3.69 10 2 30.15/ 30.15
3 4 0.275 0.354 0.466 +21.28 3.79 14 1 30.60/ 30.60
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.242379 3
2 21.571229 2
3 21.278533 1
$$
-----------------------------
TRANSLATION FUNCTION #3 OF 32
-----------------------------
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Set #3: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
This TF set has 86 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 267.4 74.6 315.5 autoMR
3 269.9 71.6 319.6 autoMR
4 268.2 66.7 321.1 autoMR
5 91.9 110.2 136.6 autoMR
6 279.0 80.1 138.1 autoMR
7 276.4 74.1 138.1 autoMR
8 94.8 110.2 145.0 autoMR
9 90.9 107.3 140.7 autoMR
10 278.4 72.8 131.8 autoMR
11 291.4 10.5 120.2 autoMR
12 302.0 5.3 110.4 autoMR
13 278.4 89.9 140.6 autoMR
14 100.4 66.8 131.8 autoMR
15 319.7 14.8 102.0 autoMR
16 284.1 91.3 146.8 autoMR
17 270.3 80.5 307.3 autoMR
18 327.3 8.7 82.4 autoMR
19 96.8 110.9 135.7 autoMR
20 294.5 14.5 120.8 autoMR
21 345.0 2.4 63.7 autoMR
22 272.3 15.5 138.8 autoMR
23 95.0 115.3 146.2 autoMR
24 260.4 71.5 327.7 autoMR
25 93.9 112.4 150.1 autoMR
26 279.1 65.1 134.1 autoMR
27 89.0 67.2 321.7 autoMR
28 84.0 171.3 300.2 autoMR
29 90.5 78.7 140.0 autoMR
30 262.7 84.4 312.9 autoMR
31 202.1 172.1 256.5 autoMR
32 103.1 167.1 323.4 autoMR
33 207.7 8.6 192.8 autoMR
34 89.9 104.7 127.6 autoMR
35 79.3 112.8 319.8 autoMR
36 96.8 166.4 322.3 autoMR
37 73.7 171.7 299.8 autoMR
38 193.5 7.3 216.1 autoMR
39 43.5 171.0 266.1 autoMR
40 192.8 2.4 46.8 autoMR
41 114.9 174.1 342.9 autoMR
42 134.0 3.0 269.1 autoMR
43 123.9 174.7 346.6 autoMR
44 82.8 32.2 142.7 autoMR
45 341.4 14.4 78.6 autoMR
46 199.7 172.7 248.8 autoMR
47 92.1 28.0 137.0 autoMR
48 70.9 108.0 329.9 autoMR
49 214.8 8.0 25.9 autoMR
50 264.7 65.3 327.5 autoMR
51 96.5 32.6 131.4 autoMR
52 83.2 103.5 315.2 autoMR
53 88.2 102.8 314.3 autoMR
54 42.9 170.2 270.8 autoMR
55 61.3 109.5 332.1 autoMR
56 43.0 171.8 260.3 autoMR
57 41.4 169.2 274.6 autoMR
58 229.7 176.2 100.1 autoMR
59 60.4 114.7 331.2 autoMR
60 84.3 24.9 141.2 autoMR
61 55.6 115.3 332.2 autoMR
62 203.3 171.5 263.0 autoMR
63 273.1 60.3 320.5 autoMR
64 235.8 87.0 359.1 autoMR
65 134.7 12.3 97.6 autoMR
66 70.9 110.6 325.1 autoMR
67 240.6 85.6 356.7 autoMR
68 21.7 165.1 262.0 autoMR
69 231.1 88.3 1.4 autoMR
70 61.1 111.8 327.0 autoMR
71 138.5 7.9 258.9 autoMR
72 317.0 177.1 190.0 autoMR
73 120.4 171.9 334.0 autoMR
74 133.0 28.2 114.7 autoMR
75 90.6 107.5 123.3 autoMR
76 103.3 35.7 127.9 autoMR
77 58.8 106.4 336.1 autoMR
78 127.2 24.4 117.0 autoMR
79 22.9 171.8 259.9 autoMR
80 93.3 102.2 313.4 autoMR
81 23.8 166.9 253.6 autoMR
82 209.0 104.3 13.4 autoMR
83 256.9 70.4 334.3 autoMR
84 66.0 111.2 326.0 autoMR
85 112.0 33.5 120.4 autoMR
86 144.4 28.0 104.4 autoMR
SET #3 of 32 TRIAL #1 of 86
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7732
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 20.1107 (4.45)
Highest Score (Z-score): 37.2751 (3.86)
Lowest Score (Z-score): 3.36052 (-3.77)
Finding symmetry equivalents...
Done
1087 unique interpolated peaks in FTF
Storing points...
Done
1087 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 127 sites over 67.5% of top
127 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.331 0.021 0.040 37.4216 3.89
2 0.331 0.022 0.040 37.3995 3.89
3 0.331 0.022 0.040 37.3878 3.89
#SITES = 127: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.421564
2 37.399490
3 37.387809
4 37.324400
5 37.308558
6 36.554523
7 36.523203
8 36.270358
9 36.263259
10 36.207759
11 36.156348
12 36.148537
13 36.042025
14 36.027173
15 35.517691
16 35.248193
17 35.044323
18 35.024771
19 35.002574
20 34.985778
21 34.972299
22 34.952339
23 34.950538
24 34.937720
25 34.619203
26 34.608303
27 34.584251
28 34.556823
29 34.436759
30 34.411429
31 34.315980
32 34.148051
33 34.130060
34 34.027462
35 34.020566
36 33.994814
37 33.982771
38 33.970051
39 33.921079
40 33.900541
41 33.877366
42 33.859904
43 33.839541
44 33.780026
45 33.741720
46 33.723247
47 33.722652
48 33.697797
49 33.652205
50 33.637754
51 33.623542
52 33.619867
53 33.590541
54 33.582270
55 33.559175
56 33.553756
57 33.546111
58 33.530603
59 33.499971
60 33.472523
61 33.426317
62 33.423171
63 33.420493
64 33.365444
65 33.353918
66 33.256986
67 33.249518
68 33.245326
69 33.245288
70 33.232444
71 33.224478
72 33.208900
73 33.189437
74 33.162994
75 33.125380
76 33.122132
77 33.114853
78 33.091771
79 33.047994
80 33.044661
81 33.040437
82 33.032127
83 33.024271
84 32.860856
85 32.854771
86 32.847782
87 32.830945
88 32.825270
89 32.750715
90 32.726454
91 32.702184
92 32.625203
93 32.614137
94 32.604036
95 32.600885
96 32.589467
97 32.574688
98 32.501369
99 32.497489
100 32.493474
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #1 of 86
0% 100%
|==| DONE
Top 127 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #1 of 86
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 69 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.279 0.498 0.499 +28.97 3.87 0 2 37.32/ 37.32
2 3 0.331 0.022 0.040 +28.20 3.89 15 3 37.39/ 37.42
3 13 0.762 0.552 0.553 +27.83 3.58 10 2 36.04/ 36.04
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.966897 2
2 28.204120 3
3 27.827420 2
$$
SET #3 of 32 TRIAL #2 of 86
---------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9821
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.4166 (4.49)
Highest Score (Z-score): 37.3814 (4.00)
Lowest Score (Z-score): 2.31272 (-3.81)
Finding symmetry equivalents...
Done
1132 unique interpolated peaks in FTF
Storing points...
Done
1132 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 130 sites over 67.5% of top
130 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.569 0.834 0.916 37.5451 4.03
2 0.106 0.128 0.780 37.4949 4.02
3 0.569 0.834 0.915 37.4675 4.02
#SITES = 130: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.545134
2 37.494850
3 37.467508
4 37.466381
5 36.274101
6 35.789698
7 35.652451
8 35.629457
9 35.578642
10 35.564260
11 35.562505
12 35.561956
13 35.551297
14 35.521207
15 35.515153
16 35.376323
17 35.363835
18 35.335086
19 35.333483
20 35.319045
21 35.292169
22 35.275617
23 35.220858
24 35.149903
25 35.139564
26 34.997211
27 34.969198
28 34.821676
29 34.711942
30 34.552156
31 34.516338
32 34.488946
33 34.358149
34 34.267128
35 34.101661
36 33.911748
37 33.906238
38 33.725934
39 33.674126
40 33.664858
41 33.654650
42 33.612249
43 33.581410
44 33.578219
45 33.484114
46 33.459381
47 33.444927
48 33.426738
49 33.389137
50 33.377222
51 33.360879
52 33.352791
53 33.350017
54 33.336464
55 33.293676
56 33.264131
57 33.241957
58 33.129402
59 32.984918
60 32.919226
61 32.916034
62 32.912031
63 32.866181
64 32.856711
65 32.775458
66 32.715311
67 32.639007
68 32.592901
69 32.589811
70 32.584485
71 32.571585
72 32.565151
73 32.527329
74 32.505003
75 32.454677
76 32.451893
77 32.429050
78 32.359619
79 32.346658
80 32.304789
81 32.256798
82 32.250284
83 32.232314
84 32.225600
85 32.153980
86 32.147572
87 32.145859
88 32.144582
89 32.123771
90 32.083714
91 32.072374
92 32.061031
93 32.059052
94 32.044030
95 32.043308
96 32.034935
97 32.023988
98 32.016869
99 32.007246
100 31.991779
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #2 of 86
0% 100%
|==| DONE
Top 130 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #2 of 86
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 70 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.569 0.834 0.915 +29.02 4.02 0 2 37.47/ 37.55
2 2 0.106 0.128 0.780 +28.57 4.02 11 2 37.49/ 37.49
3 15 0.762 0.556 0.549 +27.60 3.58 12 4 35.52/ 35.56
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.018389 2
2 28.574068 2
3 27.603249 4
$$
SET #3 of 32 TRIAL #3 of 86
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9237
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.3781 (4.49)
Highest Score (Z-score): 37.2889 (3.99)
Lowest Score (Z-score): 2.10493 (-3.85)
Finding symmetry equivalents...
Done
1086 unique interpolated peaks in FTF
Storing points...
Done
1086 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 128 sites over 67.5% of top
128 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.655 0.003 0.011 37.4468 4.02
2 0.656 0.003 0.012 37.4012 4.01
3 0.105 0.143 0.775 36.7182 3.86
#SITES = 128: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.446830
2 37.401234
3 36.718163
4 36.640893
5 36.479697
6 36.450422
7 35.659996
8 35.448172
9 35.407428
10 35.403640
11 35.382402
12 35.281285
13 35.255195
14 35.242898
15 35.136424
16 35.029686
17 35.026822
18 35.015942
19 34.850643
20 34.845772
21 34.767793
22 34.647536
23 34.590424
24 34.569037
25 34.536880
26 34.516014
27 34.475357
28 34.464357
29 34.424587
30 34.420063
31 34.384564
32 34.335298
33 34.329965
34 34.293782
35 34.029993
36 33.909842
37 33.827140
38 33.821415
39 33.809128
40 33.789384
41 33.785855
42 33.720719
43 33.701214
44 33.696853
45 33.578713
46 33.438557
47 33.404745
48 33.366741
49 33.345335
50 33.335011
51 33.291869
52 33.274919
53 33.269647
54 33.246359
55 33.206144
56 33.205220
57 33.185878
58 33.184767
59 33.176856
60 33.175206
61 33.096151
62 33.091367
63 33.042321
64 32.935724
65 32.785224
66 32.752735
67 32.743243
68 32.737531
69 32.674112
70 32.652541
71 32.639118
72 32.586561
73 32.569878
74 32.564157
75 32.545499
76 32.532768
77 32.531471
78 32.517286
79 32.515695
80 32.429211
81 32.425123
82 32.418035
83 32.407759
84 32.390089
85 32.380804
86 32.376243
87 32.371658
88 32.368855
89 32.360657
90 32.348248
91 32.335865
92 32.320986
93 32.310975
94 32.307331
95 32.303916
96 32.296565
97 32.267793
98 32.245979
99 32.191872
100 32.171611
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #3 of 86
0% 100%
|==| DONE
Top 128 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #3 of 86
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 66 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.655 0.003 0.011 +28.45 4.02 0 2 37.45/ 37.45
2 3 0.105 0.143 0.775 +27.91 3.86 11 1 36.72/ 36.72
3 4 0.866 0.853 0.969 +27.85 3.85 7 1 36.64/ 36.64
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.453801 2
2 27.910841 1
3 27.845527 1
$$
SET #3 of 32 TRIAL #4 of 86
---------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5991
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.3269 (4.55)
Highest Score (Z-score): 36.6842 (4.26)
Lowest Score (Z-score): -0.34739 (-3.89)
Finding symmetry equivalents...
Done
1149 unique interpolated peaks in FTF
Storing points...
Done
1149 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.108 0.150 0.773 36.7756 4.28
2 0.742 0.133 0.298 36.6171 4.24
3 0.741 0.132 0.297 36.5779 4.23
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.775614
2 36.617137
3 36.577885
4 36.144607
5 35.946943
6 35.810740
7 35.693923
8 35.689326
9 33.379557
10 33.345068
11 33.164677
12 32.998340
13 32.995421
14 32.973311
15 32.971444
16 32.641184
17 32.520378
18 32.500106
19 32.349743
20 32.349108
21 32.253294
22 32.194570
23 32.147062
24 32.031942
25 32.030182
26 32.017327
27 32.000500
28 31.990559
29 31.966189
30 31.841932
31 31.764418
32 31.750735
33 31.740795
34 31.731366
35 31.639061
36 31.568353
37 31.528109
38 31.519719
39 31.413564
40 31.410004
41 31.322321
42 31.307194
43 31.232231
44 31.231852
45 31.202180
46 31.198207
47 31.191601
48 31.189662
49 31.175357
50 31.156651
51 31.107795
52 31.105695
53 31.009884
54 30.998099
55 30.978461
56 30.961401
57 30.919744
58 30.903165
59 30.857082
60 30.796253
61 30.761619
62 30.759353
63 30.731202
64 30.726014
65 30.721090
66 30.709469
67 30.703797
68 30.632017
69 30.621593
70 30.593185
71 30.528816
72 30.505751
73 30.491034
74 30.484260
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #4 of 86
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #4 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.108 0.150 0.773 +28.22 4.28 0 1 36.78/ 36.78
2 3 0.741 0.132 0.297 +27.81 4.23 14 2 36.58/ 36.62
3 8 0.847 0.335 0.092 +27.08 4.04 12 2 35.69/ 35.69
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.223731 1
2 27.813514 2
3 27.076318 2
$$
SET #3 of 32 TRIAL #5 of 86
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.7677
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9646 (4.88)
Highest Score (Z-score): 42.716 (5.28)
Lowest Score (Z-score): -3.40552 (-4.17)
Finding symmetry equivalents...
Done
1075 unique interpolated peaks in FTF
Storing points...
Done
1075 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.264 0.764 0.808 42.7567 5.28
2 0.265 0.765 0.808 42.7139 5.28
3 0.955 0.883 0.656 38.0830 4.33
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 42.756748
2 42.713873
3 38.083047
4 37.557741
5 36.950856
6 36.946880
7 36.811190
8 36.728486
9 36.682720
10 36.553097
11 36.551810
12 36.271392
13 36.108299
14 34.546658
15 34.530504
16 34.505901
17 34.446771
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #5 of 86
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #5 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.265 0.765 0.808 +31.84 5.28 0 2 42.71/ 42.76
2 3 0.955 0.883 0.656 +27.50 4.33 9 1 38.08/ 38.08
3 7 0.253 0.907 0.955 +27.34 4.07 5 1 36.81/ 36.81
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.836347 2
2 27.504508 1
3 27.337208 1
$$
SET #3 of 32 TRIAL #6 of 86
---------------------------
Search Euler = 279.0 80.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8935
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9849 (4.56)
Highest Score (Z-score): 37.4528 (4.49)
Lowest Score (Z-score): -3.95649 (-4.59)
Finding symmetry equivalents...
Done
1054 unique interpolated peaks in FTF
Storing points...
Done
1054 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.733 0.780 0.987 37.4969 4.50
2 0.785 0.429 0.824 35.3495 4.03
3 0.785 0.430 0.824 35.3276 4.02
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.496857
2 35.349517
3 35.327599
4 33.870325
5 33.711857
6 33.482822
7 33.456620
8 33.417893
9 33.405034
10 33.391049
11 33.386671
12 33.268862
13 33.023236
14 32.932278
15 32.916012
16 32.693932
17 32.566338
18 32.557402
19 32.458419
20 32.455283
21 32.432495
22 32.376984
23 32.358330
24 32.353969
25 32.352811
26 32.206012
27 32.123481
28 32.122427
29 32.119007
30 32.108662
31 32.087019
32 32.004284
33 31.989247
34 31.960363
35 31.873478
36 31.870798
37 31.868065
38 31.836208
39 31.773777
40 31.768132
41 31.715797
42 31.686235
43 31.665228
44 31.659146
45 31.649294
46 31.642778
47 31.618135
48 31.508706
49 31.495666
50 31.488627
51 31.483515
52 31.455467
53 31.452683
54 31.447838
55 31.417350
56 31.329899
57 31.302054
58 31.239420
59 31.191621
60 31.125061
61 31.002348
62 30.986486
63 30.974277
64 30.947449
65 30.907765
66 30.899250
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #6 of 86
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #6 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.733 0.780 0.987 +29.74 4.50 0 1 37.50/ 37.50
2 3 0.785 0.430 0.824 +27.06 4.02 8 2 35.33/ 35.35
3 4 0.803 0.467 0.855 +25.48 3.70 8 3 33.87/ 33.87
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.743876 1
2 27.064873 2
3 25.479926 3
$$
SET #3 of 32 TRIAL #7 of 86
---------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9613
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8007 (4.56)
Highest Score (Z-score): 36.7901 (4.39)
Lowest Score (Z-score): -4.54797 (-4.69)
Finding symmetry equivalents...
Done
1018 unique interpolated peaks in FTF
Storing points...
Done
1018 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.733 0.778 0.988 36.9057 4.41
2 0.733 0.778 0.988 36.8979 4.41
3 0.780 0.427 0.822 36.0843 4.23
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.905746
2 36.897851
3 36.084316
4 34.754133
5 33.744830
6 33.685901
7 33.460793
8 33.454581
9 33.270536
10 33.198182
11 33.122569
12 32.775699
13 32.676646
14 32.658727
15 32.654867
16 32.630106
17 32.528118
18 32.426495
19 32.421918
20 32.362070
21 32.351316
22 32.257905
23 32.247443
24 32.206475
25 31.968320
26 31.928661
27 31.879737
28 31.847700
29 31.841604
30 31.821398
31 31.796289
32 31.789319
33 31.631478
34 31.620325
35 31.593868
36 31.585584
37 31.578553
38 31.554323
39 31.528934
40 31.512643
41 31.482348
42 31.480867
43 31.472496
44 31.384786
45 31.362708
46 31.279909
47 31.176118
48 31.111470
49 31.107884
50 31.084400
51 31.035221
52 30.797700
53 30.768559
54 30.760168
55 30.739828
56 30.675575
57 30.577556
58 30.517743
59 30.515847
60 30.495445
61 30.469446
62 30.428239
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #7 of 86
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #7 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.733 0.778 0.988 +29.02 4.41 0 2 36.91/ 36.91
2 3 0.780 0.427 0.822 +27.54 4.23 8 1 36.08/ 36.08
3 4 0.661 0.879 0.312 +26.77 3.94 9 1 34.75/ 34.75
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.015625 2
2 27.538118 1
3 26.774843 1
$$
SET #3 of 32 TRIAL #8 of 86
---------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5391
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6024 (4.72)
Highest Score (Z-score): 39.0678 (4.76)
Lowest Score (Z-score): -2.59777 (-4.06)
Finding symmetry equivalents...
Done
973 unique interpolated peaks in FTF
Storing points...
Done
973 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.254 0.766 0.812 39.1666 4.78
2 0.254 0.767 0.812 39.1441 4.77
3 0.212 0.137 0.002 36.7433 4.26
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.166553
2 39.144106
3 36.743336
4 36.547484
5 36.473700
6 36.215306
7 34.950959
8 34.159623
9 34.117880
10 33.795142
11 33.406549
12 33.402693
13 33.232788
14 33.204910
15 33.189456
16 32.846610
17 32.823739
18 32.745029
19 32.744277
20 32.484923
21 32.283146
22 31.938762
23 31.912780
24 31.882470
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #8 of 86
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #8 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.254 0.767 0.812 +29.36 4.77 0 2 39.14/ 39.17
2 4 0.215 0.031 0.972 +26.99 4.22 7 2 36.55/ 36.55
3 3 0.212 0.137 0.002 +26.59 4.26 9 1 36.74/ 36.74
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.364078 2
2 26.991948 2
3 26.589517 1
$$
SET #3 of 32 TRIAL #9 of 86
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5445
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6109 (4.76)
Highest Score (Z-score): 40.2847 (4.97)
Lowest Score (Z-score): -3.30376 (-4.18)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.260 0.771 0.808 40.4209 5.00
2 0.259 0.770 0.808 40.4091 5.00
3 0.250 0.145 0.017 36.0215 4.08
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.420941
2 40.409084
3 36.021494
4 35.661010
5 35.488756
6 35.377518
7 34.653379
8 34.233400
9 34.134865
10 34.120266
11 33.972580
12 33.910475
13 33.761993
14 33.742425
15 33.658631
16 33.618833
17 33.466884
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #9 of 86
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #9 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.259 0.770 0.808 +30.17 5.00 0 2 40.41/ 40.42
2 6 0.048 0.483 0.388 +26.18 3.94 11 1 35.38/ 35.38
3 3 0.250 0.145 0.017 +25.93 4.08 9 1 36.02/ 36.02
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.170369 2
2 26.178921 1
3 25.931757 1
$$
SET #3 of 32 TRIAL #10 of 86
----------------------------
Search Euler = 278.4 72.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6475
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7025 (4.53)
Highest Score (Z-score): 36.8419 (4.45)
Lowest Score (Z-score): -5.56151 (-4.91)
Finding symmetry equivalents...
Done
1008 unique interpolated peaks in FTF
Storing points...
Done
1008 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.729 0.778 0.990 37.0506 4.49
2 0.729 0.777 0.990 37.0493 4.49
3 0.465 0.044 0.045 35.6276 4.18
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.050608
2 37.049266
3 35.627643
4 35.084496
5 35.078484
6 34.551100
7 34.416930
8 34.409087
9 33.231648
10 33.229716
11 32.977673
12 32.933371
13 32.849295
14 32.663399
15 32.544270
16 32.465262
17 32.431617
18 32.400342
19 32.317369
20 32.292231
21 32.192320
22 32.048263
23 31.986686
24 31.868803
25 31.849123
26 31.837985
27 31.803908
28 31.744497
29 31.737960
30 31.705007
31 31.608096
32 31.477308
33 31.464003
34 31.421784
35 31.411845
36 31.401250
37 31.400331
38 31.187865
39 31.178528
40 31.138560
41 31.135528
42 31.130132
43 31.123318
44 31.095371
45 31.083033
46 31.008347
47 31.006552
48 31.004778
49 31.002747
50 30.897077
51 30.885579
52 30.871880
53 30.841463
54 30.820773
55 30.798310
56 30.757876
57 30.729349
58 30.695644
59 30.669238
60 30.650536
61 30.645251
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #10 of 86
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #10 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.729 0.777 0.990 +28.88 4.49 0 2 37.05/ 37.05
2 4 0.776 0.421 0.821 +26.42 4.06 8 2 35.08/ 35.08
3 8 0.657 0.879 0.308 +26.23 3.91 9 2 34.41/ 34.42
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.876911 2
2 26.420202 2
3 26.230754 2
$$
SET #3 of 32 TRIAL #11 of 86
----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9905
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8996 (4.72)
Highest Score (Z-score): 38.2001 (4.72)
Lowest Score (Z-score): -5.88943 (-4.62)
Finding symmetry equivalents...
Done
1142 unique interpolated peaks in FTF
Storing points...
Done
1142 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.486 0.085 0.041 38.3754 4.76
2 0.355 0.755 0.955 34.9903 4.04
3 0.354 0.753 0.954 34.9683 4.04
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.375443
2 34.990300
3 34.968325
4 34.347628
5 33.929896
6 33.093008
7 33.050585
8 32.820644
9 32.815866
10 32.730894
11 32.549060
12 32.490214
13 32.339742
14 32.262971
15 32.157651
16 31.960898
17 31.867178
18 31.847815
19 31.780559
20 31.638601
21 31.618382
22 31.541779
23 31.412745
24 31.356851
25 31.337128
26 31.315848
27 31.266868
28 31.076868
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #11 of 86
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #11 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.486 0.085 0.041 +28.87 4.76 0 1 38.38/ 38.38
2 3 0.354 0.753 0.954 +26.56 4.04 6 2 34.97/ 34.99
3 4 0.722 0.001 0.425 +25.71 3.91 12 1 34.35/ 34.35
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.865459 1
2 26.558826 2
3 25.710520 1
$$
SET #3 of 32 TRIAL #12 of 86
----------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7419
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5763 (4.73)
Highest Score (Z-score): 36.0434 (4.32)
Lowest Score (Z-score): -7.9704 (-4.97)
Finding symmetry equivalents...
Done
1044 unique interpolated peaks in FTF
Storing points...
Done
1044 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.481 0.087 0.038 36.1245 4.34
2 0.358 0.743 0.946 34.6070 4.02
3 0.359 0.745 0.947 34.6048 4.02
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.124473
2 34.606956
3 34.604825
4 34.029203
5 33.165777
6 33.094360
7 32.908916
8 32.800181
9 32.121610
10 31.989161
11 31.652980
12 31.501829
13 31.500866
14 31.468033
15 31.429631
16 31.422831
17 31.392969
18 31.276102
19 31.113969
20 31.108771
21 30.884809
22 30.843698
23 30.832085
24 30.824933
25 30.603847
26 30.597585
27 30.551564
28 30.547955
29 30.547400
30 30.508231
31 30.279955
32 30.254634
33 30.210369
34 30.203460
35 30.176207
36 29.929127
37 29.857662
38 29.819941
39 29.808338
40 29.730476
41 29.693835
42 29.615603
43 29.529140
44 29.512265
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #12 of 86
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #12 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.481 0.087 0.038 +26.86 4.34 0 1 36.12/ 36.12
2 3 0.359 0.745 0.947 +26.08 4.02 6 4 34.60/ 34.61
3 5 0.720 0.007 0.432 +24.59 3.72 12 2 33.17/ 33.17
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.855820 1
2 26.084397 4
3 24.588774 2
$$
SET #3 of 32 TRIAL #13 of 86
----------------------------
Search Euler = 278.4 89.9 140.6, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3225
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1425 (4.75)
Highest Score (Z-score): 35.829 (4.36)
Lowest Score (Z-score): -6.76207 (-4.61)
Finding symmetry equivalents...
Done
1008 unique interpolated peaks in FTF
Storing points...
Done
1008 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.271 0.023 0.018 35.9435 4.38
2 0.269 0.021 0.017 35.9097 4.37
3 0.111 0.846 0.566 35.2656 4.24
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.943482
2 35.909653
3 35.265616
4 35.186674
5 34.476645
6 34.408577
7 34.055491
8 33.989554
9 33.530467
10 33.307767
11 33.204595
12 33.144278
13 33.133448
14 32.421030
15 31.869601
16 31.724168
17 31.630859
18 31.567830
19 31.436814
20 31.394033
21 31.376323
22 31.373464
23 31.365211
24 31.352650
25 31.295486
26 31.279970
27 31.222503
28 31.213826
29 31.195889
30 31.137945
31 31.114779
32 31.112579
33 31.091749
34 31.078584
35 31.075457
36 31.052048
37 31.008140
38 30.945580
39 30.934779
40 30.934673
41 30.930770
42 30.922623
43 30.891220
44 30.831119
45 30.790817
46 30.785780
47 30.745497
48 30.647420
49 30.602880
50 30.552612
51 30.295942
52 30.277555
53 30.144299
54 30.077322
55 30.034698
56 30.032577
57 30.027737
58 29.996019
59 29.993320
60 29.957275
61 29.955576
62 29.929832
63 29.896206
64 29.856147
65 29.849670
66 29.844221
67 29.810704
68 29.809788
69 29.799788
70 29.750967
71 29.744749
72 29.735187
73 29.696849
74 29.630387
75 29.558938
76 29.463950
77 29.445668
78 29.439246
79 29.438517
80 29.394553
81 29.391695
82 29.242258
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #13 of 86
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #13 of 86
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.271 0.023 0.018 +27.99 4.38 0 4 35.94/ 35.94
2 3 0.111 0.846 0.566 +26.10 4.24 12 1 35.27/ 35.27
3 9 0.744 0.778 0.985 +25.43 3.87 9 1 33.53/ 33.53
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.987264 4
2 26.103643 1
3 25.427229 1
$$
SET #3 of 32 TRIAL #14 of 86
----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9454
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1598 (4.59)
Highest Score (Z-score): 36.7951 (4.50)
Lowest Score (Z-score): -6.35501 (-4.91)
Finding symmetry equivalents...
Done
987 unique interpolated peaks in FTF
Storing points...
Done
987 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.280 0.126 0.027 36.9364 4.53
2 0.602 0.634 0.882 35.6658 4.25
3 0.555 0.771 0.002 33.7142 3.82
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.936409
2 35.665768
3 33.714189
4 33.670430
5 32.928539
6 32.892484
7 32.855767
8 32.853874
9 32.769085
10 32.685535
11 32.422302
12 32.419678
13 32.378251
14 32.077340
15 32.074250
16 32.072234
17 32.071026
18 32.062798
19 32.030701
20 32.029989
21 32.009998
22 31.987044
23 31.985470
24 31.935970
25 31.641345
26 31.617028
27 31.598697
28 31.579166
29 31.563476
30 31.312139
31 31.126762
32 31.118307
33 31.084249
34 31.079907
35 31.058923
36 30.885560
37 30.868384
38 30.784886
39 30.744955
40 30.605853
41 30.602450
42 30.597348
43 30.591449
44 30.578470
45 30.538276
46 30.510591
47 30.508098
48 30.488569
49 30.409165
50 30.389420
51 30.372738
52 30.365780
53 30.328019
54 30.322315
55 30.224536
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #14 of 86
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #14 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.280 0.126 0.027 +26.78 4.53 0 1 36.94/ 36.94
2 2 0.602 0.634 0.882 +26.11 4.25 11 1 35.67/ 35.67
3 3 0.555 0.771 0.002 +24.27 3.82 11 2 33.71/ 33.71
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.778556 1
2 26.107226 1
3 24.270128 2
$$
SET #3 of 32 TRIAL #15 of 86
----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9055
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.61 (4.70)
Highest Score (Z-score): 36.7099 (4.49)
Lowest Score (Z-score): -3.66305 (-4.10)
Finding symmetry equivalents...
Done
1217 unique interpolated peaks in FTF
Storing points...
Done
1217 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.486 0.102 0.036 36.8861 4.53
2 0.722 0.005 0.431 34.6586 4.06
3 0.356 0.729 0.966 33.8834 3.89
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.886124
2 34.658559
3 33.883419
4 33.850402
5 33.784591
6 33.193099
7 33.048842
8 32.909848
9 32.880941
10 31.833034
11 31.757300
12 31.751001
13 31.677893
14 31.586278
15 31.563878
16 31.376680
17 31.362024
18 31.071440
19 31.057182
20 31.039254
21 31.004513
22 30.969974
23 30.942675
24 30.903027
25 30.896113
26 30.819992
27 30.773658
28 30.710066
29 30.704188
30 30.626863
31 30.616507
32 30.579677
33 30.552996
34 30.510675
35 30.487546
36 30.485824
37 30.472513
38 30.458428
39 30.446402
40 30.441389
41 30.216449
42 30.166433
43 30.158707
44 30.103372
45 30.101665
46 30.069192
47 30.066921
48 30.044779
49 30.038492
50 30.014454
51 30.006266
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #15 of 86
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #15 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.486 0.102 0.036 +27.27 4.53 0 1 36.89/ 36.89
2 4 0.356 0.728 0.966 +25.68 3.88 7 3 33.85/ 33.88
3 2 0.722 0.005 0.431 +25.17 4.06 12 1 34.66/ 34.66
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.266581 1
2 25.677918 3
3 25.174959 1
$$
SET #3 of 32 TRIAL #16 of 86
----------------------------
Search Euler = 284.1 91.3 146.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2899
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8631 (4.92)
Highest Score (Z-score): 35.2931 (4.35)
Lowest Score (Z-score): -5.93818 (-4.02)
Finding symmetry equivalents...
Done
972 unique interpolated peaks in FTF
Storing points...
Done
972 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.036 0.267 0.199 35.4045 4.38
2 0.036 0.267 0.199 35.3997 4.37
3 0.814 0.012 0.375 34.8474 4.26
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.404481
2 35.399711
3 34.847365
4 34.830819
5 34.249815
6 33.323094
7 33.270981
8 33.257895
9 32.856282
10 32.820599
11 32.789717
12 32.747251
13 32.302843
14 31.951792
15 31.854417
16 31.747613
17 31.674039
18 31.660020
19 31.658983
20 31.639545
21 31.637352
22 31.532647
23 31.365909
24 31.343669
25 30.749984
26 30.727073
27 30.709328
28 30.667946
29 30.659170
30 30.435201
31 30.383131
32 30.350966
33 30.062973
34 30.049579
35 30.048673
36 30.009377
37 29.976763
38 29.955517
39 29.936626
40 29.802860
41 29.758278
42 29.373558
43 29.331654
44 29.311300
45 29.211324
46 29.206439
47 29.093838
48 29.071097
49 29.048452
50 29.043496
51 29.042361
52 29.037327
53 29.018144
54 29.016537
55 29.016125
56 28.971422
57 28.941321
58 28.920623
59 28.809053
60 28.794085
61 28.790181
62 28.760511
63 28.733413
64 28.726675
65 28.722447
66 28.710908
67 28.708386
68 28.708166
69 28.706612
70 28.680547
71 28.671281
72 28.649205
73 28.648134
74 28.639232
75 28.509219
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #16 of 86
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #16 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.814 0.012 0.375 +26.05 4.26 0 2 34.85/ 34.85
2 1 0.036 0.267 0.199 +25.88 4.38 8 2 35.40/ 35.40
3 5 0.518 0.054 0.001 +25.23 4.14 12 1 34.25/ 34.25
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.046709 2
2 25.879568 2
3 25.228400 1
$$
SET #3 of 32 TRIAL #17 of 86
----------------------------
Search Euler = 270.3 80.5 307.3, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8839
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3851 (4.56)
Highest Score (Z-score): 35.9696 (4.51)
Lowest Score (Z-score): -3.44061 (-4.13)
Finding symmetry equivalents...
Done
993 unique interpolated peaks in FTF
Storing points...
Done
993 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.540 0.973 0.011 36.1788 4.56
2 0.538 0.971 0.010 36.1466 4.55
3 0.085 0.613 0.850 32.7583 3.81
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.178828
2 36.146569
3 32.758266
4 32.116813
5 32.074001
6 32.057657
7 31.913961
8 31.897660
9 31.893149
10 31.890339
11 31.881581
12 31.827915
13 31.812455
14 31.789393
15 31.776783
16 31.692096
17 31.676812
18 31.522633
19 31.443304
20 31.319347
21 31.136158
22 31.117016
23 31.071946
24 31.010177
25 30.949018
26 30.923304
27 30.870248
28 30.860134
29 30.838868
30 30.805818
31 30.793601
32 30.771983
33 30.761973
34 30.676825
35 30.621032
36 30.533860
37 30.530816
38 30.525506
39 30.491434
40 30.433525
41 30.369683
42 30.340365
43 30.314942
44 30.261171
45 30.173674
46 30.136361
47 30.131996
48 29.956551
49 29.935768
50 29.927226
51 29.895356
52 29.877303
53 29.867649
54 29.859592
55 29.839113
56 29.762841
57 29.603469
58 29.528711
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #17 of 86
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #17 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.540 0.973 0.011 +27.26 4.56 0 2 36.18/ 36.18
2 12 0.593 0.701 0.808 +24.05 3.60 8 3 31.83/ 31.83
3 4 0.318 0.159 0.097 +23.65 3.67 8 1 32.12/ 32.12
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.258565 2
2 24.052670 3
3 23.650754 1
$$
SET #3 of 32 TRIAL #18 of 86
----------------------------
Search Euler = 327.3 8.7 82.4, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7621
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.323 (4.69)
Highest Score (Z-score): 37.0696 (4.64)
Lowest Score (Z-score): -7.80276 (-4.93)
Finding symmetry equivalents...
Done
1097 unique interpolated peaks in FTF
Storing points...
Done
1097 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.480 0.077 0.034 37.2143 4.67
2 0.327 0.701 0.918 35.4736 4.30
3 0.327 0.701 0.918 35.4440 4.29
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.214296
2 35.473552
3 35.444040
4 33.967637
5 31.595319
6 31.478229
7 31.444783
8 31.415764
9 31.195452
10 31.174356
11 31.172407
12 31.056763
13 31.007081
14 30.888766
15 30.849563
16 30.806113
17 30.802149
18 30.741020
19 30.729059
20 30.718290
21 30.716038
22 30.663562
23 30.551073
24 30.546843
25 30.537497
26 30.500349
27 30.497094
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #18 of 86
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #18 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.480 0.077 0.034 +27.40 4.67 0 1 37.21/ 37.21
2 2 0.327 0.701 0.918 +26.03 4.30 7 2 35.47/ 35.47
3 4 0.260 0.296 0.167 +24.85 3.97 8 1 33.97/ 33.97
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.402836 1
2 26.030923 2
3 24.845487 1
$$
SET #3 of 32 TRIAL #19 of 86
----------------------------
Search Euler = 96.8 110.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0199
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8639 (4.85)
Highest Score (Z-score): 38.9187 (4.96)
Lowest Score (Z-score): -4.37663 (-3.97)
Finding symmetry equivalents...
Done
1075 unique interpolated peaks in FTF
Storing points...
Done
1075 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.272 0.763 0.810 39.0943 5.00
2 0.273 0.765 0.811 39.0888 5.00
3 0.023 0.790 0.769 36.1698 4.40
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.094307
2 39.088785
3 36.169803
4 36.152759
5 34.685176
6 34.403500
7 33.473201
8 33.316454
9 33.164599
10 33.106518
11 32.864306
12 32.579576
13 32.412689
14 32.403568
15 32.357567
16 32.147251
17 31.507384
18 31.459877
19 31.303890
20 31.241562
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #19 of 86
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #19 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.273 0.765 0.811 +28.68 5.00 0 2 39.09/ 39.09
2 4 0.024 0.791 0.769 +26.81 4.39 6 2 36.15/ 36.17
3 5 0.954 0.880 0.660 +24.48 4.09 9 1 34.69/ 34.69
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.682164 2
2 26.811494 2
3 24.477659 1
$$
SET #3 of 32 TRIAL #20 of 86
----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7045
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1813 (4.68)
Highest Score (Z-score): 37.8002 (4.83)
Lowest Score (Z-score): -5.49609 (-4.42)
Finding symmetry equivalents...
Done
1196 unique interpolated peaks in FTF
Storing points...
Done
1196 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.486 0.093 0.042 38.0638 4.89
2 0.362 0.758 0.955 35.2005 4.28
3 0.361 0.757 0.954 35.1997 4.28
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.063804
2 35.200476
3 35.199684
4 34.551825
5 34.466644
6 34.313052
7 34.312740
8 33.333342
9 32.012819
10 32.003815
11 31.886993
12 31.885984
13 31.871399
14 31.477833
15 31.406906
16 31.388079
17 31.320595
18 31.274838
19 31.206136
20 31.176174
21 31.176149
22 31.131297
23 31.029633
24 31.013422
25 30.898423
26 30.865373
27 30.689763
28 30.686107
29 30.662321
30 30.646129
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #20 of 86
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #20 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.486 0.093 0.042 +28.52 4.89 0 1 38.06/ 38.06
2 3 0.361 0.757 0.954 +26.63 4.28 6 3 35.20/ 35.20
3 4 0.725 1.000 0.422 +25.71 4.14 12 1 34.55/ 34.55
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.523447 1
2 26.625026 3
3 25.707948 1
$$
SET #3 of 32 TRIAL #21 of 86
----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2112
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8097 (4.69)
Highest Score (Z-score): 33.7593 (4.04)
Lowest Score (Z-score): -9.76908 (-5.24)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.345 0.728 0.938 33.7774 4.04
2 0.344 0.727 0.937 33.7414 4.04
3 0.354 0.740 0.938 33.3820 3.96
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.777415
2 33.741379
3 33.381998
4 33.211763
5 32.790132
6 32.517993
7 32.140404
8 32.102880
9 31.639817
10 31.628248
11 31.098725
12 30.784755
13 30.768423
14 30.764980
15 30.510673
16 30.491874
17 30.404818
18 30.370412
19 30.351195
20 30.281907
21 30.213158
22 30.209251
23 30.177207
24 30.170428
25 30.168318
26 29.782523
27 29.677507
28 29.651340
29 29.643886
30 29.556088
31 29.546022
32 29.434317
33 29.323071
34 29.239217
35 29.204553
36 29.130304
37 29.066120
38 28.993538
39 28.987246
40 28.985804
41 28.831437
42 28.734177
43 28.726232
44 28.505253
45 28.458176
46 28.454184
47 28.451038
48 28.450892
49 28.448715
50 28.443067
51 28.430735
52 28.428455
53 28.402751
54 28.395569
55 28.270096
56 28.255442
57 28.252091
58 28.201509
59 28.192266
60 28.179716
61 28.130520
62 27.986604
63 27.984004
64 27.977843
65 27.967935
66 27.891952
67 27.877649
68 27.858020
69 27.828939
70 27.807865
71 27.792680
72 27.789087
73 27.782496
74 27.771780
75 27.769699
76 27.763326
77 27.751239
78 27.636248
79 27.627495
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #21 of 86
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #21 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.345 0.728 0.938 +25.13 4.04 0 4 33.78/ 33.78
2 6 0.948 0.991 0.284 +24.17 3.78 13 2 32.52/ 32.52
3 4 0.477 0.074 0.038 +23.85 3.92 6 1 33.21/ 33.21
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.127316 4
2 24.172387 2
3 23.845839 1
$$
SET #3 of 32 TRIAL #22 of 86
----------------------------
Search Euler = 272.3 15.5 138.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2919
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.941 (4.69)
Highest Score (Z-score): 37.9015 (4.90)
Lowest Score (Z-score): -4.68809 (-4.19)
Finding symmetry equivalents...
Done
1170 unique interpolated peaks in FTF
Storing points...
Done
1170 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.490 0.087 0.047 37.9956 4.92
2 0.480 0.074 0.040 37.3001 4.77
3 0.560 0.660 0.908 35.6386 4.41
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.995579
2 37.300095
3 35.638559
4 35.590377
5 35.579238
6 34.401692
7 33.331098
8 33.245058
9 32.800857
10 32.797880
11 32.706378
12 32.653387
13 32.101070
14 32.098269
15 31.959477
16 31.927626
17 31.823332
18 31.599309
19 31.506475
20 31.472726
21 31.453694
22 31.442361
23 31.090698
24 30.933007
25 30.786304
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #22 of 86
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #22 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.490 0.087 0.047 +28.75 4.92 0 2 38.00/ 38.00
2 3 0.560 0.660 0.908 +26.81 4.41 10 1 35.64/ 35.64
3 5 0.183 0.727 0.337 +25.87 4.40 12 2 35.58/ 35.59
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.751376 2
2 26.814721 1
3 25.871381 2
$$
SET #3 of 32 TRIAL #23 of 86
----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9709
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9322 (4.77)
Highest Score (Z-score): 37.0678 (4.64)
Lowest Score (Z-score): -4.96861 (-4.17)
Finding symmetry equivalents...
Done
1059 unique interpolated peaks in FTF
Storing points...
Done
1059 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.250 0.759 0.813 37.1265 4.65
2 0.206 0.133 0.998 36.6623 4.56
3 0.260 0.771 0.820 36.4456 4.51
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.126476
2 36.662296
3 36.445606
4 34.580083
5 34.468808
6 34.346964
7 34.301868
8 33.742503
9 32.930478
10 32.401128
11 32.390031
12 32.018692
13 31.984809
14 31.562011
15 31.281701
16 31.262950
17 30.991624
18 30.987414
19 30.930632
20 30.919771
21 30.738696
22 30.577006
23 30.558900
24 30.515771
25 30.172991
26 30.162252
27 30.115687
28 30.057810
29 30.051962
30 29.983135
31 29.964752
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #23 of 86
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #23 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.250 0.759 0.813 +27.30 4.65 0 2 37.13/ 37.13
2 2 0.206 0.133 0.998 +26.27 4.56 9 1 36.66/ 36.66
3 4 0.211 0.025 0.965 +25.07 4.12 7 2 34.58/ 34.58
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.297263 2
2 26.269144 1
3 25.067555 2
$$
SET #3 of 32 TRIAL #24 of 86
----------------------------
Search Euler = 260.4 71.5 327.7, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5888
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9982 (4.48)
Highest Score (Z-score): 35.3816 (4.55)
Lowest Score (Z-score): -2.85268 (-3.98)
Finding symmetry equivalents...
Done
1097 unique interpolated peaks in FTF
Storing points...
Done
1097 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.938 0.943 0.971 35.4497 4.56
2 0.871 0.851 0.964 33.6670 4.17
3 0.794 0.483 0.039 33.3419 4.09
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.449715
2 33.667031
3 33.341859
4 33.199361
5 33.060185
6 33.058700
7 32.933386
8 32.929316
9 31.951735
10 31.896480
11 31.533763
12 31.320725
13 31.284872
14 31.209698
15 31.131565
16 31.059802
17 31.049995
18 30.824166
19 30.781367
20 30.692797
21 30.568623
22 30.534908
23 30.512805
24 30.079769
25 29.990027
26 29.948177
27 29.933592
28 29.905669
29 29.888232
30 29.633793
31 29.543195
32 29.509931
33 29.505599
34 29.504270
35 29.491286
36 29.470178
37 29.444742
38 29.377140
39 29.372615
40 29.298900
41 29.290299
42 29.279260
43 29.267181
44 29.085003
45 28.927302
46 28.882327
47 28.879788
48 28.872865
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #24 of 86
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #24 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.938 0.943 0.971 +25.87 4.56 0 1 35.45/ 35.45
2 6 0.101 0.138 0.773 +25.00 4.03 7 2 33.06/ 33.06
3 7 0.709 0.420 0.198 +24.97 4.00 13 2 32.93/ 32.93
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.874635 1
2 24.995355 2
3 24.971921 2
$$
SET #3 of 32 TRIAL #25 of 86
----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5451
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6589 (4.72)
Highest Score (Z-score): 34.0227 (4.11)
Lowest Score (Z-score): -6.74929 (-4.54)
Finding symmetry equivalents...
Done
1051 unique interpolated peaks in FTF
Storing points...
Done
1051 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.683 0.756 0.910 34.1662 4.14
2 0.216 0.045 0.982 34.0337 4.11
3 0.247 0.769 0.821 33.5350 4.00
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.166162
2 34.033671
3 33.535017
4 33.534296
5 32.059870
6 32.029444
7 31.757997
8 31.741366
9 31.731617
10 31.710700
11 31.395064
12 31.387495
13 31.160629
14 31.086961
15 30.740757
16 30.633110
17 30.575326
18 30.556640
19 30.387686
20 30.361000
21 30.349501
22 30.334950
23 30.316964
24 30.297687
25 30.116405
26 29.995056
27 29.990641
28 29.987827
29 29.978941
30 29.765177
31 29.755514
32 29.746963
33 29.735237
34 29.688984
35 29.590690
36 29.537933
37 29.398447
38 29.339421
39 29.312483
40 29.296577
41 29.265238
42 29.229136
43 29.222115
44 29.187567
45 29.158198
46 29.157465
47 29.109042
48 29.091586
49 29.042606
50 28.969452
51 28.935598
52 28.916181
53 28.897428
54 28.834867
55 28.710658
56 28.596745
57 28.588851
58 28.453191
59 28.439492
60 28.431791
61 28.262588
62 28.106403
63 28.031666
64 28.028918
65 28.016005
66 27.993587
67 27.955896
68 27.926996
69 27.883982
70 27.880190
71 27.865723
72 27.836170
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #25 of 86
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #25 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.683 0.756 0.910 +25.63 4.14 0 1 34.17/ 34.17
2 3 0.247 0.769 0.821 +24.34 4.00 9 1 33.54/ 33.54
3 2 0.216 0.045 0.982 +24.33 4.11 9 1 34.03/ 34.03
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.632635 1
2 24.337520 1
3 24.333814 1
$$
SET #3 of 32 TRIAL #26 of 86
----------------------------
Search Euler = 279.1 65.1 134.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2178
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0371 (4.53)
Highest Score (Z-score): 34.5519 (4.31)
Lowest Score (Z-score): -5.256 (-4.48)
Finding symmetry equivalents...
Done
1109 unique interpolated peaks in FTF
Storing points...
Done
1109 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.660 0.877 0.311 34.6976 4.34
2 0.733 0.769 0.995 34.3741 4.27
3 0.469 0.023 0.049 33.7161 4.12
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.697620
2 34.374054
3 33.716148
4 33.677947
5 33.107013
6 33.083103
7 32.445939
8 31.803525
9 31.786736
10 31.732947
11 31.188896
12 31.158441
13 31.105077
14 30.951867
15 30.948635
16 30.924579
17 30.866582
18 30.856064
19 30.848645
20 30.838797
21 30.832465
22 30.732101
23 30.709547
24 30.576315
25 30.460677
26 30.408620
27 30.287104
28 30.284852
29 30.258795
30 30.238778
31 30.223743
32 30.202649
33 29.887393
34 29.831375
35 29.796702
36 29.763235
37 29.746147
38 29.744691
39 29.710334
40 29.560240
41 29.546008
42 29.526632
43 29.307950
44 29.279869
45 29.267653
46 29.221504
47 29.145857
48 29.111761
49 29.108819
50 29.099086
51 29.048955
52 28.987973
53 28.956229
54 28.889580
55 28.839754
56 28.821369
57 28.809950
58 28.718169
59 28.660413
60 28.650699
61 28.631575
62 28.534097
63 28.488650
64 28.482529
65 28.475523
66 28.467152
67 28.442225
68 28.369003
69 28.351060
70 28.343531
71 28.317595
72 28.316015
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #26 of 86
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #26 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.660 0.877 0.311 +26.61 4.34 0 1 34.70/ 34.70
2 2 0.733 0.769 0.995 +25.98 4.27 9 1 34.37/ 34.37
3 6 0.487 0.846 0.074 +23.97 3.98 7 3 33.08/ 33.11
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.614464 1
2 25.978855 1
3 23.971966 3
$$
SET #3 of 32 TRIAL #27 of 86
----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.565
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1492 (5.09)
Highest Score (Z-score): 33.9103 (4.08)
Lowest Score (Z-score): -7.41942 (-4.04)
Finding symmetry equivalents...
Done
952 unique interpolated peaks in FTF
Storing points...
Done
952 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.949 0.368 0.152 33.9529 4.08
2 0.954 0.930 0.974 32.9452 3.89
3 0.280 0.929 0.562 32.9089 3.88
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.952860
2 32.945210
3 32.908932
4 32.831860
5 32.808781
6 32.795432
7 32.574978
8 32.511882
9 32.501560
10 32.397355
11 32.071966
12 32.019430
13 31.498814
14 31.488685
15 31.454172
16 31.440076
17 31.324897
18 30.849665
19 30.834817
20 30.512444
21 30.434718
22 30.371205
23 30.351924
24 30.273337
25 29.971258
26 29.773592
27 29.297590
28 29.228204
29 29.220975
30 29.106114
31 29.075605
32 29.074523
33 29.057993
34 29.057523
35 29.044058
36 28.813453
37 28.736331
38 28.646163
39 28.515313
40 28.508013
41 28.504004
42 28.398154
43 28.361581
44 28.360303
45 28.358343
46 28.353558
47 28.321870
48 28.294157
49 28.240943
50 28.227987
51 28.164503
52 28.159475
53 28.148181
54 28.133012
55 28.111754
56 28.060174
57 28.004091
58 27.989592
59 27.914983
60 27.670152
61 27.570201
62 27.389668
63 27.363196
64 27.337516
65 27.337093
66 27.209729
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #27 of 86
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #27 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.949 0.368 0.152 +23.62 4.08 0 1 33.95/ 33.95
2 4 0.279 0.928 0.561 +22.80 3.86 13 3 32.83/ 32.91
3 9 0.651 0.247 0.257 +22.71 3.80 7 2 32.50/ 32.51
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.621706 1
2 22.799449 3
3 22.709704 2
$$
SET #3 of 32 TRIAL #28 of 86
----------------------------
Search Euler = 84.0 171.3 300.2, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7714
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4075 (4.64)
Highest Score (Z-score): 37.366 (4.95)
Lowest Score (Z-score): -5.04776 (-4.19)
Finding symmetry equivalents...
Done
1018 unique interpolated peaks in FTF
Storing points...
Done
1018 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.628 0.554 0.974 37.4518 4.97
2 0.627 0.553 0.974 37.4488 4.97
3 0.571 0.057 0.948 37.4041 4.96
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.451813
2 37.448825
3 37.404062
4 37.382394
5 37.307861
6 36.769710
7 33.993999
8 33.406178
9 33.048359
10 33.037867
11 32.527289
12 32.265765
13 32.248622
14 31.411495
15 31.404067
16 31.382299
17 31.295272
18 31.201425
19 30.844657
20 30.834596
21 30.824141
22 30.245280
23 30.051469
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #28 of 86
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #28 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.628 0.554 0.974 +30.09 4.97 0 2 37.45/ 37.45
2 5 0.566 0.053 0.946 +27.58 4.94 10 4 37.31/ 37.40
3 8 0.263 0.851 0.347 +24.71 4.09 14 1 33.41/ 33.41
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.091969 2
2 27.578598 4
3 24.714150 1
$$
SET #3 of 32 TRIAL #29 of 86
----------------------------
Search Euler = 90.5 78.7 140.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4232
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0626 (4.80)
Highest Score (Z-score): 37.959 (4.98)
Lowest Score (Z-score): -5.33559 (-4.04)
Finding symmetry equivalents...
Done
931 unique interpolated peaks in FTF
Storing points...
Done
931 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.280 0.122 0.015 38.0971 5.01
2 0.319 0.983 0.894 35.0966 4.39
3 0.319 0.983 0.894 35.0825 4.38
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.097136
2 35.096552
3 35.082530
4 34.698654
5 33.289881
6 33.289144
7 32.300574
8 32.279827
9 31.980030
10 31.970741
11 31.517012
12 31.496391
13 31.363527
14 31.318976
15 31.205232
16 31.197902
17 30.995704
18 30.954067
19 30.930997
20 30.392192
21 30.372971
22 30.369098
23 30.356395
24 30.343328
25 30.326818
26 30.324651
27 30.320109
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #29 of 86
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #29 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.280 0.122 0.015 +28.35 5.01 0 1 38.10/ 38.10
2 2 0.319 0.983 0.894 +26.32 4.39 4 2 35.10/ 35.10
3 4 0.357 0.175 0.215 +25.39 4.30 5 1 34.70/ 34.70
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.351158 1
2 26.321088 2
3 25.387432 1
$$
SET #3 of 32 TRIAL #30 of 86
----------------------------
Search Euler = 262.7 84.4 312.9, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5192
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3158 (4.50)
Highest Score (Z-score): 33.3749 (4.24)
Lowest Score (Z-score): -4.59918 (-4.21)
Finding symmetry equivalents...
Done
948 unique interpolated peaks in FTF
Storing points...
Done
948 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.586 0.840 0.910 33.4801 4.26
2 0.587 0.841 0.910 33.4787 4.26
3 0.080 0.611 0.851 32.6659 4.08
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.480144
2 33.478732
3 32.665862
4 32.505657
5 32.112468
6 32.087642
7 31.678245
8 31.293223
9 30.912521
10 30.885477
11 30.573591
12 30.560020
13 30.558496
14 30.437551
15 30.401951
16 30.401625
17 29.691896
18 29.688900
19 29.439136
20 29.301407
21 29.256172
22 29.084704
23 29.077080
24 29.052984
25 29.023361
26 29.002478
27 28.987271
28 28.981528
29 28.742959
30 28.715904
31 28.701289
32 28.675697
33 28.665939
34 28.638072
35 28.630323
36 28.565611
37 28.543294
38 28.350083
39 28.309008
40 28.298512
41 28.214879
42 28.162834
43 28.071788
44 28.030059
45 27.946182
46 27.926617
47 27.784569
48 27.778842
49 27.763635
50 27.760479
51 27.746703
52 27.731297
53 27.708531
54 27.690261
55 27.684279
56 27.674933
57 27.670521
58 27.669512
59 27.640502
60 27.592575
61 27.547976
62 27.522264
63 27.445584
64 27.428076
65 27.425200
66 27.423854
67 27.423417
68 27.421395
69 27.420858
70 27.415065
71 27.405043
72 27.392730
73 27.300573
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #30 of 86
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #30 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.586 0.840 0.910 +25.20 4.26 0 2 33.48/ 33.48
2 3 0.080 0.611 0.851 +24.85 4.08 9 1 32.67/ 32.67
3 5 0.331 0.189 0.097 +24.10 3.96 12 3 32.11/ 32.11
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.202622 2
2 24.852278 1
3 24.103488 3
$$
SET #3 of 32 TRIAL #31 of 86
----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9591
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.836 (5.22)
Highest Score (Z-score): 35.0648 (4.26)
Lowest Score (Z-score): -6.96307 (-3.79)
Finding symmetry equivalents...
Done
863 unique interpolated peaks in FTF
Storing points...
Done
863 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.682 0.362 0.990 35.1103 4.27
2 0.977 0.309 0.117 34.4825 4.15
3 0.770 0.907 0.513 33.9150 4.04
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.110329
2 34.482512
3 33.915047
4 33.906294
5 33.887243
6 33.875556
7 33.872964
8 33.651325
9 33.528027
10 33.409188
11 33.391440
12 33.007814
13 32.971313
14 32.771194
15 32.329480
16 32.311794
17 32.302287
18 32.285399
19 32.284832
20 32.105206
21 31.897899
22 31.865676
23 31.806126
24 31.790272
25 31.426372
26 31.362030
27 31.096134
28 31.084979
29 30.923816
30 30.389248
31 30.332724
32 30.326928
33 30.186741
34 30.157519
35 30.002899
36 29.999852
37 29.970665
38 29.950822
39 29.672842
40 29.537129
41 29.452815
42 29.397212
43 29.314264
44 29.088507
45 29.059500
46 29.031109
47 29.030020
48 29.009440
49 28.995037
50 28.989253
51 28.984862
52 28.977488
53 28.838154
54 28.527038
55 28.491718
56 28.479709
57 28.462897
58 28.418320
59 28.393111
60 28.319928
61 28.316733
62 28.311608
63 28.290793
64 28.277504
65 28.271005
66 28.258791
67 28.248417
68 28.218263
69 28.215796
70 28.153846
71 28.088721
72 28.083747
73 28.063652
74 28.051212
75 27.970847
76 27.965857
77 27.905924
78 27.893480
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #31 of 86
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #31 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.682 0.362 0.990 +24.65 4.27 0 1 35.11/ 35.11
2 6 0.197 0.911 0.409 +24.18 4.03 13 2 33.88/ 33.89
3 4 0.766 0.904 0.510 +23.74 4.04 15 6 33.91/ 33.92
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.654042 1
2 24.182835 2
3 23.735315 6
$$
SET #3 of 32 TRIAL #32 of 86
----------------------------
Search Euler = 103.1 167.1 323.4, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8093
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2085 (4.62)
Highest Score (Z-score): 38.5176 (5.26)
Lowest Score (Z-score): -3.26876 (-3.78)
Finding symmetry equivalents...
Done
1019 unique interpolated peaks in FTF
Storing points...
Done
1019 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.588 0.066 0.956 38.7698 5.31
2 0.586 0.064 0.955 38.7244 5.30
3 0.631 0.557 0.973 35.3247 4.57
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.769776
2 38.724431
3 35.324680
4 33.298188
5 32.904035
6 31.564278
7 31.543313
8 31.488407
9 31.483722
10 31.331819
11 31.165097
12 31.111113
13 31.096379
14 31.089124
15 31.059650
16 31.048108
17 31.030675
18 31.028403
19 30.962930
20 30.848499
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #32 of 86
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #32 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.586 0.064 0.955 +28.70 5.30 0 2 38.72/ 38.77
2 3 0.631 0.557 0.973 +27.80 4.57 10 1 35.32/ 35.32
3 5 0.414 0.715 0.566 +23.95 4.04 11 1 32.90/ 32.90
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.704465 2
2 27.798330 1
3 23.951938 1
$$
SET #3 of 32 TRIAL #33 of 86
----------------------------
Search Euler = 207.7 8.6 192.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.826
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.204 (4.63)
Highest Score (Z-score): 34.9012 (4.47)
Lowest Score (Z-score): -5.16565 (-4.19)
Finding symmetry equivalents...
Done
901 unique interpolated peaks in FTF
Storing points...
Done
901 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.744 0.007 0.409 35.0036 4.49
2 0.159 0.720 0.347 33.9867 4.28
3 0.477 0.109 0.089 33.6295 4.20
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.003622
2 33.986747
3 33.629486
4 32.653616
5 32.021208
6 31.988361
7 31.922060
8 31.343663
9 31.300983
10 31.288978
11 30.468192
12 30.461830
13 30.457560
14 30.329094
15 30.052976
16 29.987646
17 29.946068
18 29.815171
19 29.801739
20 29.777466
21 29.760122
22 29.617320
23 29.593644
24 29.408888
25 29.277797
26 29.130745
27 29.116654
28 29.112251
29 29.104756
30 29.102987
31 29.090882
32 29.078369
33 29.052511
34 28.905122
35 28.625690
36 28.624770
37 28.532233
38 28.505087
39 28.475576
40 28.460892
41 28.451674
42 28.448280
43 28.435598
44 28.433420
45 28.425747
46 28.422816
47 28.401209
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #33 of 86
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #33 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.744 0.007 0.409 +26.75 4.49 0 1 35.00/ 35.00
2 2 0.159 0.720 0.347 +25.21 4.28 10 1 33.99/ 33.99
3 3 0.477 0.109 0.089 +24.37 4.20 11 1 33.63/ 33.63
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.752121 1
2 25.214169 1
3 24.368357 1
$$
SET #3 of 32 TRIAL #34 of 86
----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9196
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2438 (4.88)
Highest Score (Z-score): 36.3349 (4.53)
Lowest Score (Z-score): -7.75854 (-4.51)
Finding symmetry equivalents...
Done
922 unique interpolated peaks in FTF
Storing points...
Done
922 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.023 0.785 0.762 36.3525 4.53
2 0.747 0.749 0.866 35.9239 4.45
3 0.746 0.748 0.865 35.8745 4.44
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.352546
2 35.923860
3 35.874493
4 34.629357
5 34.594291
6 34.459111
7 34.443298
8 34.198989
9 34.116799
10 33.957706
11 33.783284
12 33.754091
13 33.711093
14 33.591422
15 33.121660
16 32.940989
17 32.790709
18 32.588417
19 32.577484
20 32.390228
21 32.201076
22 31.983476
23 31.315864
24 31.295548
25 31.258524
26 31.192186
27 31.181223
28 31.164027
29 31.154646
30 31.042813
31 30.891076
32 30.795996
33 30.792210
34 30.666307
35 30.572835
36 30.370231
37 30.363454
38 30.182109
39 30.172958
40 30.128142
41 29.883067
42 29.849179
43 29.701477
44 29.471449
45 29.461124
46 29.428471
47 29.408476
48 29.399964
49 29.398619
50 29.377378
51 29.376241
52 29.370934
53 29.298745
54 29.280051
55 29.195806
56 29.184285
57 29.181087
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #34 of 86
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #34 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.747 0.749 0.866 +26.82 4.45 0 2 35.92/ 35.92
2 1 0.023 0.785 0.762 +26.70 4.53 6 1 36.35/ 36.35
3 4 0.503 0.393 0.009 +25.78 4.18 9 2 34.63/ 34.63
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.820557 2
2 26.698146 1
3 25.776507 2
$$
SET #3 of 32 TRIAL #35 of 86
----------------------------
Search Euler = 79.3 112.8 319.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1413
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.625 (4.42)
Highest Score (Z-score): 35.4285 (4.70)
Lowest Score (Z-score): -3.59875 (-4.12)
Finding symmetry equivalents...
Done
952 unique interpolated peaks in FTF
Storing points...
Done
952 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.553 0.182 0.240 35.5662 4.73
2 0.553 0.182 0.240 35.5494 4.73
3 0.125 0.560 0.102 34.3913 4.47
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.566190
2 35.549384
3 34.391280
4 32.962432
5 32.893189
6 32.587238
7 31.985706
8 31.948526
9 31.392355
10 31.389882
11 31.150530
12 31.119750
13 31.107289
14 30.757371
15 30.745592
16 30.449725
17 30.446703
18 30.257806
19 30.137120
20 29.567212
21 29.388818
22 29.266277
23 29.264683
24 29.197128
25 29.162320
26 29.153473
27 28.834472
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #35 of 86
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #35 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.553 0.182 0.240 +26.84 4.73 0 2 35.55/ 35.57
2 3 0.125 0.560 0.102 +26.61 4.47 11 1 34.39/ 34.39
3 5 0.045 0.017 0.581 +24.93 4.13 14 3 32.89/ 32.96
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.840988 2
2 26.605155 1
3 24.930587 3
$$
SET #3 of 32 TRIAL #36 of 86
----------------------------
Search Euler = 96.8 166.4 322.3, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8406
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2318 (4.58)
Highest Score (Z-score): 42.0199 (6.06)
Lowest Score (Z-score): -3.96273 (-3.97)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 3 sites over 67.5% of top
3 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.596 0.066 0.958 42.0633 6.07
2 0.597 0.067 0.959 42.0149 6.06
3 0.584 0.054 0.959 40.7549 5.79
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 42.063334
2 42.014948
3 40.754920
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #36 of 86
0% 100%
|==| DONE
Top 3 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #36 of 86
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There was 1 peak
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.596 0.066 0.958 +31.94 6.07 0 3 42.06/ 42.06
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.938316 3
$$
SET #3 of 32 TRIAL #37 of 86
----------------------------
Search Euler = 73.7 171.7 299.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4456
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4645 (4.63)
Highest Score (Z-score): 42.1997 (6.00)
Lowest Score (Z-score): -3.5354 (-3.89)
Finding symmetry equivalents...
Done
1101 unique interpolated peaks in FTF
Storing points...
Done
1101 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 3 sites over 67.5% of top
3 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.601 0.067 0.959 42.5290 6.07
2 0.571 0.206 0.072 34.9003 4.42
3 0.572 0.206 0.072 34.8702 4.41
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 42.529018
2 34.900285
3 34.870190
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #37 of 86
0% 100%
|==| DONE
Top 3 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #37 of 86
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 2 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.601 0.067 0.959 +32.20 6.07 0 1 42.53/ 42.53
2 2 0.571 0.206 0.072 +26.51 4.42 4 2 34.90/ 34.90
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.197294 1
2 26.508033 2
$$
SET #3 of 32 TRIAL #38 of 86
----------------------------
Search Euler = 193.5 7.3 216.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4453
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0469 (4.60)
Highest Score (Z-score): 31.7152 (3.84)
Lowest Score (Z-score): -6.41102 (-4.45)
Finding symmetry equivalents...
Done
945 unique interpolated peaks in FTF
Storing points...
Done
945 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 121 sites over 67.5% of top
121 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.747 0.905 0.966 31.8768 3.88
2 0.747 0.906 0.966 31.8535 3.87
3 0.456 0.845 0.094 31.0294 3.69
#SITES = 121: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.876767
2 31.853515
3 31.029423
4 30.713897
5 30.144363
6 30.117198
7 30.025014
8 29.957929
9 29.945473
10 29.672248
11 29.628554
12 29.594987
13 29.366544
14 29.310747
15 29.288685
16 29.240222
17 29.131595
18 29.120706
19 28.961048
20 28.912885
21 28.887479
22 28.883924
23 28.739349
24 28.655521
25 28.601211
26 28.599876
27 28.598560
28 28.597611
29 28.574378
30 28.572516
31 28.566641
32 28.525709
33 28.519430
34 28.509188
35 28.476462
36 28.458343
37 28.244268
38 28.237675
39 28.206112
40 28.171876
41 28.093332
42 28.083328
43 28.054820
44 28.009490
45 27.957045
46 27.886540
47 27.863318
48 27.856959
49 27.810701
50 27.798340
51 27.792565
52 27.743576
53 27.735179
54 27.723020
55 27.625240
56 27.581568
57 27.550480
58 27.527019
59 27.524523
60 27.518837
61 27.488876
62 27.446554
63 27.436619
64 27.417931
65 27.393027
66 27.360625
67 27.337790
68 27.309384
69 27.289192
70 27.274745
71 27.263463
72 27.239431
73 27.234516
74 27.111279
75 27.091887
76 27.091804
77 27.073233
78 27.044518
79 27.043269
80 26.943634
81 26.923847
82 26.881510
83 26.851300
84 26.844175
85 26.801949
86 26.781183
87 26.767805
88 26.717720
89 26.672736
90 26.659279
91 26.655457
92 26.649068
93 26.633074
94 26.592132
95 26.585837
96 26.574022
97 26.566460
98 26.537983
99 26.530494
100 26.503154
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #38 of 86
0% 100%
|==| DONE
Top 121 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #38 of 86
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 77 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.754 0.023 0.403 +22.65 3.62 0 1 30.71/ 30.71
2 3 0.456 0.845 0.094 +22.22 3.69 9 1 31.03/ 31.03
3 1 0.747 0.905 0.966 +21.92 3.88 12 2 31.88/ 31.88
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.646195 1
2 22.216150 1
3 21.923131 2
$$
SET #3 of 32 TRIAL #39 of 86
----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2937
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.398 (4.68)
Highest Score (Z-score): 38.7019 (5.20)
Lowest Score (Z-score): -5.80411 (-4.32)
Finding symmetry equivalents...
Done
1206 unique interpolated peaks in FTF
Storing points...
Done
1206 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.601 0.072 0.960 38.8900 5.24
2 0.599 0.069 0.959 38.8333 5.22
3 0.582 0.055 0.949 37.9943 5.05
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.890039
2 38.833266
3 37.994331
4 35.221466
5 35.144572
6 35.137759
7 34.551975
8 34.528805
9 34.232240
10 34.138628
11 34.103941
12 33.331296
13 33.279314
14 32.805690
15 32.530503
16 32.393972
17 30.930755
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #39 of 86
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #39 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.601 0.072 0.960 +28.34 5.24 0 3 38.89/ 38.89
2 4 0.569 0.215 0.074 +26.27 4.45 4 2 35.22/ 35.22
3 7 0.628 0.541 0.981 +26.16 4.31 9 2 34.55/ 34.55
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.344561 3
2 26.273426 2
3 26.160118 2
$$
SET #3 of 32 TRIAL #40 of 86
----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7017
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5334 (4.90)
Highest Score (Z-score): 33.1013 (3.99)
Lowest Score (Z-score): -8.89 (-4.57)
Finding symmetry equivalents...
Done
917 unique interpolated peaks in FTF
Storing points...
Done
917 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 94 sites over 67.5% of top
94 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.583 0.803 0.007 33.1506 4.00
2 0.262 0.056 0.565 32.9467 3.96
3 0.593 0.814 0.005 32.6824 3.91
#SITES = 94: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.150604
2 32.946721
3 32.682395
4 31.920526
5 31.809332
6 31.786942
7 31.274914
8 31.132534
9 31.103054
10 30.550209
11 30.405826
12 30.393994
13 30.390466
14 30.371319
15 30.355752
16 30.150234
17 30.083713
18 29.928711
19 29.847265
20 29.830971
21 29.742300
22 29.567533
23 29.419231
24 29.414059
25 29.410115
26 29.404550
27 29.391008
28 29.367559
29 29.361410
30 29.345062
31 29.332342
32 29.331859
33 29.248690
34 29.235145
35 29.177915
36 29.169835
37 29.135994
38 29.135658
39 29.089157
40 29.009837
41 28.999045
42 28.984236
43 28.946623
44 28.936010
45 28.919200
46 28.913579
47 28.909956
48 28.762657
49 28.755139
50 28.729823
51 28.697516
52 28.687544
53 28.559923
54 28.528195
55 28.519086
56 28.453486
57 28.388484
58 28.379440
59 28.342901
60 28.330481
61 28.315885
62 28.299580
63 28.295609
64 28.289436
65 28.278156
66 28.276487
67 28.085394
68 28.051758
69 27.769932
70 27.508923
71 27.478885
72 27.313808
73 27.299364
74 27.292674
75 27.201599
76 27.156071
77 27.154932
78 27.123528
79 27.069112
80 27.019635
81 27.010820
82 26.994112
83 26.964990
84 26.964725
85 26.957892
86 26.951687
87 26.945589
88 26.931547
89 26.879058
90 26.864358
91 26.860026
92 26.840726
93 26.779698
94 26.778751
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #40 of 86
0% 100%
|==| DONE
Top 94 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #40 of 86
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.583 0.803 0.007 +23.80 4.00 0 2 33.15/ 33.15
2 2 0.262 0.056 0.565 +22.83 3.96 15 1 32.95/ 32.95
3 4 0.070 0.737 0.814 +22.13 3.75 11 1 31.92/ 31.92
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.800341 2
2 22.825114 1
3 22.134591 1
$$
SET #3 of 32 TRIAL #41 of 86
----------------------------
Search Euler = 114.9 174.1 342.9, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3435
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0535 (4.65)
Highest Score (Z-score): 40.565 (5.70)
Lowest Score (Z-score): -4.91431 (-4.08)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 12 sites over 67.5% of top
12 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.598 0.065 0.952 40.7218 5.73
2 0.599 0.066 0.953 40.6924 5.73
3 0.572 0.190 0.054 36.2336 4.77
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.721847
2 40.692356
3 36.233605
4 36.201569
5 33.264734
6 33.116306
7 33.034843
8 32.917770
9 32.795596
10 32.743015
11 32.421425
12 32.414029
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #41 of 86
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #41 of 86
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.599 0.066 0.953 +30.56 5.73 0 2 40.69/ 40.72
2 4 0.572 0.192 0.056 +27.57 4.76 4 2 36.20/ 36.23
3 5 0.273 0.883 0.383 +24.80 4.13 14 2 33.26/ 33.26
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.558333 2
2 27.572443 2
3 24.796311 2
$$
SET #3 of 32 TRIAL #42 of 86
----------------------------
Search Euler = 134.0 3.0 269.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5299
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6522 (4.68)
Highest Score (Z-score): 32.8674 (4.11)
Lowest Score (Z-score): -10.8459 (-5.24)
Finding symmetry equivalents...
Done
942 unique interpolated peaks in FTF
Storing points...
Done
942 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.737 0.926 0.983 32.8828 4.11
2 0.941 0.995 0.282 31.9295 3.91
3 0.941 0.995 0.282 31.9220 3.90
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.882840
2 31.929493
3 31.922045
4 31.722332
5 30.761324
6 30.715845
7 30.710667
8 30.706329
9 30.493389
10 30.345294
11 30.334024
12 30.304208
13 29.883298
14 29.377507
15 29.313737
16 29.263729
17 29.262596
18 29.101606
19 29.017610
20 29.003982
21 28.996723
22 28.983902
23 28.907518
24 28.860439
25 28.849277
26 28.764431
27 28.742226
28 28.666465
29 28.650446
30 28.626940
31 28.619705
32 28.592974
33 28.509442
34 28.445688
35 28.186535
36 28.184703
37 28.180367
38 28.166129
39 28.149367
40 28.128694
41 28.091976
42 28.069681
43 28.067704
44 27.970459
45 27.901586
46 27.871991
47 27.863342
48 27.750029
49 27.707720
50 27.700105
51 27.593516
52 27.570780
53 27.539743
54 27.529058
55 27.511722
56 27.473942
57 27.441578
58 27.435311
59 27.432107
60 27.422749
61 27.413652
62 27.408559
63 27.402822
64 27.394840
65 27.366356
66 27.320982
67 27.290606
68 27.275092
69 27.272294
70 27.200251
71 27.103372
72 27.095592
73 27.094108
74 26.899353
75 26.894377
76 26.681633
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #42 of 86
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #42 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.941 0.995 0.282 +23.76 3.91 0 2 31.93/ 31.93
2 4 0.477 0.076 0.068 +23.08 3.86 12 1 31.72/ 31.72
3 1 0.737 0.926 0.983 +22.46 4.11 8 1 32.88/ 32.88
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.756573 2
2 23.082422 1
3 22.464083 1
$$
SET #3 of 32 TRIAL #43 of 86
----------------------------
Search Euler = 123.9 174.7 346.6, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3649
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8592 (4.65)
Highest Score (Z-score): 40.1075 (5.64)
Lowest Score (Z-score): -4.40306 (-3.93)
Finding symmetry equivalents...
Done
1059 unique interpolated peaks in FTF
Storing points...
Done
1059 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 4 sites over 67.5% of top
4 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.589 0.066 0.950 40.3969 5.71
2 0.564 0.207 0.064 35.2643 4.60
3 0.257 0.870 0.364 32.0586 3.91
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.396891
2 35.264271
3 32.058589
4 32.001964
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #43 of 86
0% 100%
|==| DONE
Top 4 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #43 of 86
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 3 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.589 0.066 0.950 +30.18 5.71 0 1 40.40/ 40.40
2 2 0.564 0.207 0.064 +26.76 4.60 4 1 35.26/ 35.26
3 3 0.257 0.870 0.364 +23.21 3.91 14 2 32.06/ 32.06
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.183276 1
2 26.762345 1
3 23.211765 2
$$
SET #3 of 32 TRIAL #44 of 86
----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9805
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7352 (4.76)
Highest Score (Z-score): 35.7245 (4.62)
Lowest Score (Z-score): -7.72957 (-4.51)
Finding symmetry equivalents...
Done
1006 unique interpolated peaks in FTF
Storing points...
Done
1006 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.311 0.128 0.102 35.8171 4.64
2 0.556 0.016 0.017 35.5144 4.58
3 0.557 0.018 0.018 35.4961 4.57
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.817135
2 35.514391
3 35.496080
4 35.167639
5 35.152041
6 33.659818
7 33.637098
8 33.330811
9 33.308300
10 33.086082
11 32.964155
12 32.935075
13 32.474125
14 32.346394
15 32.303659
16 31.735943
17 31.704705
18 31.541249
19 31.206216
20 31.170469
21 31.102893
22 30.882640
23 30.870865
24 30.570859
25 30.554119
26 29.961047
27 29.953480
28 29.949188
29 28.999168
30 28.985677
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #44 of 86
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #44 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.080 0.924 0.963 +25.36 4.50 0 2 35.15/ 35.17
2 2 0.556 0.016 0.017 +25.32 4.58 9 2 35.51/ 35.51
3 1 0.311 0.128 0.102 +25.10 4.64 5 1 35.82/ 35.82
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.356114 2
2 25.315267 2
3 25.096658 1
$$
SET #3 of 32 TRIAL #45 of 86
----------------------------
Search Euler = 341.4 14.4 78.6, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4745
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8888 (4.66)
Highest Score (Z-score): 34.532 (4.43)
Lowest Score (Z-score): -5.10067 (-4.08)
Finding symmetry equivalents...
Done
1167 unique interpolated peaks in FTF
Storing points...
Done
1167 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.487 0.099 0.032 34.5530 4.44
2 0.487 0.101 0.032 34.4922 4.43
3 0.475 0.087 0.032 33.7058 4.26
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.552975
2 34.492226
3 33.705805
4 32.777849
5 32.652502
6 32.143946
7 31.892670
8 31.876607
9 30.814557
10 30.801014
11 30.635096
12 30.613521
13 30.427647
14 30.427533
15 30.208347
16 30.090723
17 30.062210
18 30.009073
19 29.975426
20 29.964071
21 29.681216
22 29.489856
23 29.470794
24 29.463016
25 29.435703
26 29.422713
27 29.301004
28 29.298910
29 29.281548
30 29.056373
31 29.023801
32 29.018862
33 28.993773
34 28.975140
35 28.888709
36 28.841335
37 28.730820
38 28.697605
39 28.632310
40 28.588012
41 28.421814
42 28.367226
43 28.348112
44 28.304837
45 28.180832
46 28.152176
47 28.075496
48 28.069034
49 28.043025
50 28.042632
51 28.028997
52 28.010870
53 27.981500
54 27.950585
55 27.936842
56 27.934564
57 27.929894
58 27.901342
59 27.901186
60 27.897103
61 27.866325
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #45 of 86
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #45 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.487 0.101 0.032 +25.23 4.43 0 3 34.49/ 34.55
2 4 0.721 0.010 0.445 +23.94 4.06 13 2 32.78/ 32.78
3 6 0.100 0.672 0.022 +23.20 3.92 9 1 32.14/ 32.14
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.232013 3
2 23.935940 2
3 23.199252 1
$$
SET #3 of 32 TRIAL #46 of 86
----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6169
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2561 (5.20)
Highest Score (Z-score): 35.1241 (4.39)
Lowest Score (Z-score): -7.43684 (-3.78)
Finding symmetry equivalents...
Done
894 unique interpolated peaks in FTF
Storing points...
Done
894 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.680 0.356 0.990 35.2320 4.41
2 0.680 0.356 0.990 35.2299 4.41
3 0.914 0.932 0.045 33.4547 4.07
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.232041
2 35.229941
3 33.454683
4 33.401584
5 33.000678
6 32.028190
7 32.024706
8 31.809681
9 31.712234
10 31.413535
11 31.191108
12 30.946640
13 30.890034
14 30.888870
15 30.874119
16 30.825283
17 30.794114
18 30.778247
19 30.749158
20 30.626870
21 30.511321
22 30.353228
23 30.325145
24 30.264921
25 30.221984
26 30.109992
27 29.980686
28 29.752418
29 29.745964
30 29.608699
31 29.540752
32 29.496200
33 29.467892
34 29.332278
35 29.257766
36 29.244153
37 29.213751
38 29.064537
39 29.021798
40 28.936380
41 28.931844
42 28.924423
43 28.919498
44 28.839463
45 28.766288
46 28.752784
47 28.726271
48 28.723635
49 28.707616
50 28.702412
51 28.676986
52 28.658055
53 28.632611
54 28.614879
55 28.570079
56 28.460678
57 28.406634
58 28.387719
59 28.337277
60 28.316946
61 28.209145
62 28.157717
63 28.151304
64 28.115845
65 28.040233
66 27.941814
67 27.857046
68 27.847277
69 27.794272
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #46 of 86
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #46 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.680 0.356 0.990 +25.53 4.41 0 2 35.23/ 35.23
2 5 0.459 0.829 0.113 +22.88 3.99 11 1 33.00/ 33.00
3 8 0.199 0.904 0.405 +21.93 3.76 13 1 31.81/ 31.81
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.529484 2
2 22.879454 1
3 21.932300 1
$$
SET #3 of 32 TRIAL #47 of 86
----------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9275
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5898 (4.81)
Highest Score (Z-score): 35.1371 (4.48)
Lowest Score (Z-score): -9.64427 (-4.83)
Finding symmetry equivalents...
Done
1029 unique interpolated peaks in FTF
Storing points...
Done
1029 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.560 0.024 0.018 35.1866 4.49
2 0.559 0.024 0.017 35.1630 4.48
3 0.306 0.132 0.108 35.1375 4.48
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.186559
2 35.162960
3 35.137482
4 35.083451
5 33.375754
6 33.271675
7 33.075575
8 32.633497
9 32.454022
10 32.218456
11 32.176102
12 31.941837
13 31.555782
14 31.293535
15 30.645194
16 30.639641
17 30.509786
18 30.496969
19 30.407191
20 30.384792
21 29.667471
22 29.611678
23 29.519597
24 29.509019
25 29.491659
26 29.490514
27 29.270987
28 29.259295
29 29.239939
30 29.233507
31 29.207889
32 29.193783
33 29.088382
34 29.033635
35 29.010668
36 29.000687
37 28.861035
38 28.853817
39 28.740063
40 28.726328
41 28.718574
42 28.539935
43 28.412638
44 28.333588
45 28.301475
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #47 of 86
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #47 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.306 0.132 0.108 +24.56 4.48 0 2 35.14/ 35.14
2 2 0.559 0.024 0.017 +24.25 4.48 7 2 35.16/ 35.19
3 5 0.041 0.353 0.150 +23.46 4.11 9 1 33.38/ 33.38
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.561890 2
2 24.247617 2
3 23.456835 1
$$
SET #3 of 32 TRIAL #48 of 86
----------------------------
Search Euler = 70.9 108.0 329.9, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6614
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8284 (4.47)
Highest Score (Z-score): 32.8646 (4.25)
Lowest Score (Z-score): -7.73612 (-4.82)
Finding symmetry equivalents...
Done
960 unique interpolated peaks in FTF
Storing points...
Done
960 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.315 0.999 0.560 32.9349 4.27
2 0.632 0.012 0.082 32.6015 4.20
3 0.075 0.018 0.586 32.2650 4.12
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.934944
2 32.601513
3 32.264969
4 30.512057
5 30.510893
6 30.496451
7 30.222189
8 30.210857
9 30.076267
10 29.906799
11 29.897880
12 29.807059
13 29.742256
14 29.523342
15 29.491406
16 29.166230
17 29.156560
18 29.089613
19 29.070836
20 28.961342
21 28.872423
22 28.516911
23 28.508340
24 28.482786
25 28.440778
26 28.412387
27 28.402787
28 28.388136
29 28.351335
30 28.340398
31 28.224072
32 28.190812
33 28.136080
34 28.127639
35 28.115012
36 28.060110
37 27.996945
38 27.948986
39 27.933861
40 27.759719
41 27.731653
42 27.685581
43 27.681610
44 27.615221
45 27.598252
46 27.591903
47 27.471768
48 27.454334
49 27.441906
50 27.427721
51 27.402526
52 27.355814
53 27.343546
54 27.324015
55 27.323315
56 27.305771
57 27.254959
58 27.236095
59 27.151792
60 27.005234
61 26.998671
62 26.954656
63 26.873198
64 26.842960
65 26.787246
66 26.780700
67 26.765055
68 26.760917
69 26.750597
70 26.748249
71 26.730680
72 26.729511
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #48 of 86
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #48 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.315 0.999 0.560 +25.30 4.27 0 1 32.93/ 32.93
2 2 0.632 0.012 0.082 +24.05 4.20 15 1 32.60/ 32.60
3 3 0.075 0.018 0.586 +23.99 4.12 5 1 32.26/ 32.26
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.300730 1
2 24.051793 1
3 23.991512 1
$$
SET #3 of 32 TRIAL #49 of 86
----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7526
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0584 (4.89)
Highest Score (Z-score): 32.0197 (3.88)
Lowest Score (Z-score): -9.52551 (-4.62)
Finding symmetry equivalents...
Done
997 unique interpolated peaks in FTF
Storing points...
Done
997 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 110 sites over 67.5% of top
110 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.171 0.136 0.469 32.1264 3.90
2 0.080 0.747 0.816 31.9682 3.87
3 0.080 0.747 0.816 31.9677 3.87
#SITES = 110: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.126406
2 31.968192
3 31.967732
4 31.484843
5 31.095163
6 31.066130
7 31.053626
8 30.380485
9 30.360797
10 30.270015
11 30.267727
12 29.975858
13 29.904773
14 29.672021
15 29.649833
16 29.639083
17 29.625422
18 29.622564
19 29.428864
20 29.303627
21 29.064770
22 28.987681
23 28.870744
24 28.694917
25 28.690428
26 28.659578
27 28.652321
28 28.601245
29 28.553064
30 28.520601
31 28.512853
32 28.459385
33 28.389026
34 28.374400
35 28.345483
36 28.154695
37 28.147491
38 28.126403
39 28.111498
40 28.096799
41 27.975013
42 27.965396
43 27.938151
44 27.896930
45 27.882755
46 27.816671
47 27.739676
48 27.733679
49 27.724406
50 27.715569
51 27.710214
52 27.670370
53 27.654870
54 27.594409
55 27.467260
56 27.458797
57 27.443566
58 27.438820
59 27.437029
60 27.387604
61 27.199351
62 27.184561
63 27.174727
64 27.115930
65 27.111135
66 27.061950
67 27.051026
68 27.037359
69 27.027992
70 26.996849
71 26.926181
72 26.772311
73 26.753140
74 26.728418
75 26.697618
76 26.680261
77 26.656841
78 26.643816
79 26.631994
80 26.624640
81 26.615747
82 26.611694
83 26.605597
84 26.605494
85 26.599422
86 26.591065
87 26.567466
88 26.554645
89 26.549319
90 26.509870
91 26.507187
92 26.498386
93 26.401309
94 26.328447
95 26.310207
96 26.139205
97 26.114273
98 26.075414
99 26.058937
100 26.054964
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #49 of 86
0% 100%
|==| DONE
Top 110 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #49 of 86
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.080 0.747 0.816 +22.53 3.87 0 2 31.97/ 31.97
2 1 0.171 0.136 0.469 +22.49 3.90 13 2 32.13/ 32.13
3 5 0.203 0.943 0.175 +22.18 3.69 9 1 31.10/ 31.10
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.531579 2
2 22.491311 2
3 22.184888 1
$$
SET #3 of 32 TRIAL #50 of 86
----------------------------
Search Euler = 264.7 65.3 327.5, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1351
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3584 (4.57)
Highest Score (Z-score): 34.7822 (4.69)
Lowest Score (Z-score): -4.59972 (-3.93)
Finding symmetry equivalents...
Done
1102 unique interpolated peaks in FTF
Storing points...
Done
1102 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.877 0.849 0.969 34.9708 4.73
2 0.835 0.334 0.086 34.0707 4.54
3 0.640 0.995 0.999 33.5515 4.42
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.970782
2 34.070717
3 33.551464
4 31.731213
5 31.729226
6 31.629426
7 31.609561
8 30.939507
9 30.937777
10 30.839938
11 29.507769
12 29.152918
13 29.124514
14 29.115108
15 29.056979
16 29.027665
17 29.018473
18 28.988864
19 28.981903
20 28.900616
21 28.888369
22 28.862527
23 28.861304
24 28.735443
25 28.639349
26 28.596929
27 28.563721
28 28.561266
29 28.542130
30 28.514941
31 28.503120
32 28.479132
33 28.350558
34 28.332604
35 28.319106
36 28.165034
37 28.093782
38 28.034718
39 28.011596
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #50 of 86
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #50 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.877 0.849 0.969 +26.21 4.73 0 1 34.97/ 34.97
2 2 0.835 0.334 0.086 +25.46 4.54 10 1 34.07/ 34.07
3 3 0.640 0.995 0.999 +23.67 4.42 7 1 33.55/ 33.55
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.205660 1
2 25.460640 1
3 23.668544 1
$$
SET #3 of 32 TRIAL #51 of 86
----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7391
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6169 (4.75)
Highest Score (Z-score): 35.5001 (4.61)
Lowest Score (Z-score): -9.92936 (-4.96)
Finding symmetry equivalents...
Done
1093 unique interpolated peaks in FTF
Storing points...
Done
1093 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.310 0.124 0.102 35.6689 4.64
2 0.039 0.350 0.151 34.4014 4.38
3 0.556 0.017 0.011 33.2928 4.14
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.668898
2 34.401358
3 33.292826
4 33.279648
5 32.928030
6 32.843222
7 32.469007
8 32.123264
9 32.111990
10 31.986764
11 31.976741
12 31.809803
13 31.497548
14 30.892380
15 30.889571
16 30.772065
17 30.436202
18 30.397513
19 30.338125
20 30.112357
21 30.088647
22 30.058212
23 29.950449
24 29.666278
25 29.633930
26 29.592532
27 29.267177
28 29.058844
29 29.041766
30 29.030973
31 28.984920
32 28.976095
33 28.956658
34 28.936892
35 28.731216
36 28.681457
37 28.588153
38 28.585790
39 28.568712
40 28.542848
41 28.512342
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #51 of 86
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #51 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.310 0.124 0.102 +25.08 4.64 0 1 35.67/ 35.67
2 2 0.039 0.350 0.151 +24.87 4.38 9 1 34.40/ 34.40
3 8 0.026 0.008 0.991 +22.96 3.90 5 2 32.12/ 32.12
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.079784 1
2 24.866744 1
3 22.958711 2
$$
SET #3 of 32 TRIAL #52 of 86
----------------------------
Search Euler = 83.2 103.5 315.2, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9123
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9225 (4.44)
Highest Score (Z-score): 33.4681 (4.40)
Lowest Score (Z-score): -4.12966 (-4.06)
Finding symmetry equivalents...
Done
1053 unique interpolated peaks in FTF
Storing points...
Done
1053 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.123 0.548 0.120 33.4863 4.40
2 0.744 0.634 0.002 31.4298 3.94
3 0.063 0.014 0.582 31.4254 3.94
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.486294
2 31.429776
3 31.425431
4 31.395802
5 31.392622
6 31.162623
7 31.101281
8 30.864196
9 30.592971
10 30.361162
11 30.319454
12 30.241505
13 30.234728
14 30.223899
15 30.216729
16 30.207235
17 30.186856
18 30.174920
19 30.161562
20 30.049281
21 30.005271
22 29.985605
23 29.884976
24 29.881561
25 29.874712
26 29.853027
27 29.704755
28 29.455402
29 29.352681
30 29.193227
31 29.130244
32 28.979539
33 28.938837
34 28.931567
35 28.914448
36 28.907244
37 28.897036
38 28.872773
39 28.826854
40 28.794103
41 28.624746
42 28.591003
43 28.470610
44 28.393777
45 28.350397
46 28.331506
47 28.319332
48 28.304849
49 28.290008
50 28.241878
51 28.196946
52 28.110797
53 27.977699
54 27.969386
55 27.863249
56 27.814827
57 27.777939
58 27.597007
59 27.581959
60 27.553548
61 27.529528
62 27.457873
63 27.415841
64 27.367041
65 27.217335
66 27.189915
67 27.185473
68 27.184604
69 27.172888
70 27.145874
71 27.137725
72 27.135240
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #52 of 86
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #52 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.123 0.548 0.120 +25.49 4.40 0 1 33.49/ 33.49
2 8 0.680 0.950 0.857 +22.76 3.81 11 1 30.86/ 30.86
3 9 0.484 0.683 0.917 +22.67 3.75 9 1 30.59/ 30.59
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.485292 1
2 22.762063 1
3 22.673221 1
$$
SET #3 of 32 TRIAL #53 of 86
----------------------------
Search Euler = 88.2 102.8 314.3, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.114
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8288 (4.45)
Highest Score (Z-score): 33.6873 (4.46)
Lowest Score (Z-score): -6.1486 (-4.49)
Finding symmetry equivalents...
Done
1074 unique interpolated peaks in FTF
Storing points...
Done
1074 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.129 0.546 0.123 33.8891 4.51
2 0.774 0.094 0.602 32.4644 4.19
3 0.651 0.119 0.032 31.2032 3.90
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.889091
2 32.464372
3 31.203228
4 31.161667
5 30.567372
6 30.205091
7 30.189970
8 30.188100
9 29.953368
10 29.796157
11 29.550157
12 29.509611
13 29.503446
14 29.379595
15 29.346451
16 29.343729
17 29.318052
18 29.312378
19 29.249543
20 29.204598
21 29.203062
22 29.164749
23 29.016486
24 28.848083
25 28.803308
26 28.794387
27 28.697306
28 28.652854
29 28.633727
30 28.515192
31 28.495024
32 28.494965
33 28.358821
34 28.338901
35 28.328598
36 28.229751
37 28.206938
38 28.190178
39 28.038221
40 27.993959
41 27.940955
42 27.744355
43 27.714190
44 27.606715
45 27.402199
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #53 of 86
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #53 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.129 0.546 0.123 +26.12 4.51 0 1 33.89/ 33.89
2 2 0.774 0.094 0.602 +24.03 4.19 14 1 32.46/ 32.46
3 5 0.342 0.976 0.351 +22.50 3.76 8 1 30.57/ 30.57
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.116981 1
2 24.026704 1
3 22.504797 1
$$
SET #3 of 32 TRIAL #54 of 86
----------------------------
Search Euler = 42.9 170.2 270.8, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1264
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8084 (4.68)
Highest Score (Z-score): 38.3649 (5.25)
Lowest Score (Z-score): -4.25153 (-3.86)
Finding symmetry equivalents...
Done
1087 unique interpolated peaks in FTF
Storing points...
Done
1087 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.606 0.067 0.961 38.4803 5.27
2 0.606 0.067 0.961 38.4616 5.27
3 0.576 0.209 0.077 35.5743 4.65
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.480348
2 38.461620
3 35.574289
4 35.084952
5 35.069213
6 34.950548
7 33.608219
8 33.576679
9 32.791678
10 31.594643
11 31.566992
12 31.328667
13 31.256757
14 31.164727
15 31.148958
16 31.043201
17 30.884351
18 30.846652
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #54 of 86
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #54 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.606 0.067 0.961 +27.85 5.27 0 2 38.48/ 38.48
2 3 0.576 0.209 0.077 +26.80 4.65 4 2 35.57/ 35.57
3 4 0.794 0.180 0.743 +25.33 4.55 8 2 35.08/ 35.08
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.853737 2
2 26.804675 2
3 25.334238 2
$$
SET #3 of 32 TRIAL #55 of 86
----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7367
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4683 (4.59)
Highest Score (Z-score): 33.3294 (4.33)
Lowest Score (Z-score): -10.0056 (-5.12)
Finding symmetry equivalents...
Done
871 unique interpolated peaks in FTF
Storing points...
Done
871 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.597 0.956 0.993 33.4439 4.36
2 0.596 0.955 0.993 33.4221 4.35
3 0.119 0.361 0.061 31.9547 4.03
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.443856
2 33.422119
3 31.954689
4 31.947008
5 31.880966
6 31.689049
7 31.666290
8 31.234628
9 31.166752
10 31.009064
11 30.981869
12 30.770914
13 30.739451
14 30.713204
15 30.286324
16 30.281670
17 30.267812
18 30.251179
19 30.231693
20 30.034922
21 29.663741
22 29.449764
23 29.330506
24 28.973222
25 28.525716
26 28.473976
27 28.421550
28 28.413748
29 28.082012
30 28.055770
31 27.862152
32 27.835804
33 27.643894
34 27.583443
35 27.499203
36 27.487968
37 27.439265
38 27.432237
39 27.424754
40 27.375184
41 27.362242
42 27.354539
43 27.331571
44 27.273983
45 27.205166
46 27.182630
47 27.066321
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #55 of 86
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #55 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.596 0.955 0.993 +24.16 4.35 0 2 33.42/ 33.44
2 7 0.638 0.022 0.083 +23.43 3.97 2 2 31.67/ 31.69
3 5 0.165 0.255 0.151 +22.87 4.02 10 1 31.88/ 31.88
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.156545 2
2 23.431795 2
3 22.874673 1
$$
SET #3 of 32 TRIAL #56 of 86
----------------------------
Search Euler = 43.0 171.8 260.3, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6698
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5151 (4.65)
Highest Score (Z-score): 35.8471 (4.80)
Lowest Score (Z-score): -7.43108 (-4.51)
Finding symmetry equivalents...
Done
1154 unique interpolated peaks in FTF
Storing points...
Done
1154 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.563 0.048 0.940 36.0034 4.84
2 0.569 0.052 0.944 35.9451 4.83
3 0.558 0.043 0.937 35.8424 4.80
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.003429
2 35.945140
3 35.842378
4 35.763726
5 35.729798
6 35.294003
7 34.745200
8 33.946419
9 33.907333
10 33.007579
11 32.985827
12 32.775455
13 31.720634
14 31.434138
15 31.421347
16 31.263935
17 31.254827
18 30.471492
19 30.433507
20 29.494038
21 29.492457
22 29.492406
23 29.487465
24 29.413125
25 29.342630
26 29.129672
27 29.114379
28 29.034465
29 29.016137
30 28.955281
31 28.892000
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #56 of 86
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #56 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.627 0.548 0.976 +27.99 4.78 0 1 35.73/ 35.73
2 3 0.558 0.043 0.937 +26.28 4.80 10 7 35.84/ 36.00
3 8 0.084 0.828 0.903 +23.76 4.40 9 1 33.95/ 33.95
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.987435 1
2 26.282728 7
3 23.761384 1
$$
SET #3 of 32 TRIAL #57 of 86
----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1271
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.712 (4.69)
Highest Score (Z-score): 36.4459 (4.84)
Lowest Score (Z-score): -5.45086 (-4.08)
Finding symmetry equivalents...
Done
1021 unique interpolated peaks in FTF
Storing points...
Done
1021 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.794 0.171 0.744 36.6006 4.88
2 0.585 0.205 0.081 35.0260 4.54
3 0.586 0.206 0.081 35.0256 4.54
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.600587
2 35.025968
3 35.025603
4 34.474290
5 32.213541
6 32.149604
7 32.140907
8 31.979437
9 31.895497
10 31.518605
11 31.497139
12 31.470202
13 31.269828
14 31.249760
15 31.146912
16 31.132989
17 30.943068
18 30.668431
19 30.657309
20 30.532681
21 30.309425
22 30.250079
23 30.243436
24 30.229485
25 30.207901
26 30.205296
27 30.199142
28 30.189281
29 29.916154
30 29.864650
31 29.720970
32 29.564041
33 29.372976
34 29.354654
35 29.341086
36 29.329236
37 29.271324
38 29.271245
39 29.227253
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #57 of 86
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #57 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.794 0.171 0.744 +26.88 4.88 0 1 36.60/ 36.60
2 2 0.585 0.205 0.081 +26.32 4.54 10 2 35.03/ 35.03
3 4 0.611 0.059 0.963 +23.84 4.42 8 1 34.47/ 34.47
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.881805 1
2 26.321778 2
3 23.838172 1
$$
SET #3 of 32 TRIAL #58 of 86
----------------------------
Search Euler = 229.7 176.2 100.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9467
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8552 (4.71)
Highest Score (Z-score): 36.0777 (4.93)
Lowest Score (Z-score): -9.05013 (-4.65)
Finding symmetry equivalents...
Done
1098 unique interpolated peaks in FTF
Storing points...
Done
1098 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.403 0.075 0.205 36.3751 4.99
2 0.403 0.076 0.204 36.3427 4.99
3 0.566 0.201 0.065 34.5200 4.60
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.375133
2 36.342693
3 34.519953
4 34.464771
5 34.420797
6 34.330520
7 33.182665
8 33.137211
9 32.683820
10 32.679191
11 32.095927
12 32.078339
13 31.879771
14 31.878341
15 31.854389
16 31.557556
17 30.859419
18 30.785293
19 30.134701
20 30.107799
21 30.096394
22 30.082078
23 29.812660
24 29.683026
25 29.682260
26 29.601767
27 29.143171
28 29.020943
29 28.936187
30 28.930640
31 28.837330
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #58 of 86
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #58 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.403 0.076 0.204 +27.52 4.99 0 2 36.34/ 36.38
2 3 0.566 0.201 0.065 +26.70 4.60 6 2 34.52/ 34.52
3 5 0.574 0.177 0.045 +25.57 4.58 6 2 34.42/ 34.46
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.522130 2
2 26.704000 2
3 25.568066 2
$$
SET #3 of 32 TRIAL #59 of 86
----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7961
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2429 (4.66)
Highest Score (Z-score): 33.2083 (4.29)
Lowest Score (Z-score): -8.42533 (-4.65)
Finding symmetry equivalents...
Done
939 unique interpolated peaks in FTF
Storing points...
Done
939 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.589 0.941 0.992 33.2780 4.30
2 0.596 0.951 0.998 33.0913 4.26
3 0.167 0.245 0.154 32.1199 4.05
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.278025
2 33.091325
3 32.119866
4 32.089903
5 31.772145
6 31.751522
7 31.534878
8 31.511612
9 30.652493
10 30.634640
11 30.399506
12 30.349420
13 30.292858
14 29.960801
15 29.925309
16 29.864443
17 29.569416
18 29.563578
19 29.490325
20 29.374679
21 29.370658
22 29.270474
23 29.255606
24 29.089794
25 29.064910
26 28.834643
27 28.807907
28 28.802533
29 28.631179
30 28.625068
31 28.429192
32 28.349733
33 28.344352
34 27.887295
35 27.853590
36 27.476060
37 27.439571
38 27.314757
39 27.305235
40 27.253335
41 27.239723
42 27.219456
43 27.191574
44 27.150017
45 27.146833
46 27.135099
47 27.117329
48 27.114558
49 27.097801
50 27.085248
51 27.026452
52 27.015678
53 26.980026
54 26.968108
55 26.953613
56 26.807719
57 26.801662
58 26.797789
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #59 of 86
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #59 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.589 0.941 0.992 +23.89 4.30 0 2 33.28/ 33.28
2 4 0.167 0.245 0.153 +23.04 4.05 10 2 32.09/ 32.12
3 8 0.351 0.951 0.959 +22.86 3.92 5 2 31.51/ 31.53
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.888918 2
2 23.043335 2
3 22.858624 2
$$
SET #3 of 32 TRIAL #60 of 86
----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0995
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8635 (4.86)
Highest Score (Z-score): 36.4244 (4.85)
Lowest Score (Z-score): -10.1542 (-4.73)
Finding symmetry equivalents...
Done
993 unique interpolated peaks in FTF
Storing points...
Done
993 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.562 0.029 0.019 36.5698 4.88
2 0.078 0.943 0.965 35.1309 4.58
3 0.306 0.138 0.107 34.0023 4.35
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.569798
2 35.130855
3 34.002296
4 33.973350
5 33.291415
6 33.277009
7 33.068926
8 32.860285
9 32.675815
10 32.675811
11 32.674614
12 32.667080
13 32.496885
14 32.451251
15 32.387451
16 32.350745
17 31.477766
18 31.473686
19 30.404424
20 30.297598
21 30.210115
22 30.160675
23 29.590588
24 29.569685
25 29.517911
26 29.489254
27 29.396909
28 29.340501
29 29.043062
30 29.032666
31 28.931625
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #60 of 86
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #60 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.562 0.029 0.019 +25.56 4.88 0 1 36.57/ 36.57
2 2 0.078 0.943 0.965 +24.42 4.58 9 1 35.13/ 35.13
3 4 0.306 0.138 0.107 +23.44 4.34 7 2 33.97/ 34.00
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.563119 1
2 24.423203 1
3 23.440494 2
$$
SET #3 of 32 TRIAL #61 of 86
----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6784
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7563 (4.70)
Highest Score (Z-score): 33.4396 (4.40)
Lowest Score (Z-score): -7.99017 (-4.41)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.592 0.944 0.997 33.4579 4.40
2 0.590 0.943 0.995 33.3981 4.39
3 0.605 0.958 0.006 33.1359 4.33
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.457857
2 33.398088
3 33.135908
4 32.959974
5 32.929034
6 32.461154
7 31.367982
8 30.985592
9 30.929925
10 30.919596
11 29.973857
12 29.568585
13 29.089338
14 29.082207
15 28.937472
16 28.936269
17 28.800417
18 28.783279
19 28.779409
20 28.769246
21 28.662429
22 28.474878
23 28.473265
24 28.427448
25 28.302142
26 28.227194
27 28.110876
28 27.906906
29 27.904686
30 27.771705
31 27.547479
32 27.540918
33 27.503447
34 27.503381
35 27.479378
36 27.437102
37 27.424122
38 27.405730
39 27.379426
40 27.316188
41 27.201027
42 27.148756
43 26.812397
44 26.771625
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #61 of 86
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #61 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.352 0.957 0.960 +24.55 4.29 0 2 32.93/ 32.96
2 2 0.590 0.943 0.995 +23.73 4.39 5 4 33.40/ 33.46
3 10 0.433 0.853 0.118 +21.84 3.86 6 2 30.92/ 30.93
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.548946 2
2 23.727755 4
3 21.836192 2
$$
SET #3 of 32 TRIAL #62 of 86
----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.326
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5403 (5.14)
Highest Score (Z-score): 33.0286 (4.18)
Lowest Score (Z-score): -9.6927 (-4.13)
Finding symmetry equivalents...
Done
942 unique interpolated peaks in FTF
Storing points...
Done
942 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.781 0.919 0.521 33.2079 4.21
2 0.779 0.917 0.520 33.1877 4.21
3 0.975 0.310 0.114 32.7139 4.12
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.207861
2 33.187671
3 32.713901
4 32.678962
5 32.676980
6 32.156516
7 31.743535
8 31.725794
9 31.347900
10 31.304998
11 30.754568
12 30.748099
13 30.746057
14 30.739820
15 30.734935
16 30.700873
17 30.517101
18 30.469491
19 29.924340
20 29.737360
21 29.523922
22 29.303708
23 29.216708
24 29.167276
25 29.152714
26 28.748949
27 28.702390
28 28.700694
29 28.672557
30 28.653391
31 28.647432
32 28.636730
33 28.628233
34 28.588612
35 28.468782
36 28.183051
37 28.138019
38 28.132336
39 28.126441
40 28.023585
41 28.014055
42 27.996643
43 27.914312
44 27.901557
45 27.867510
46 27.781963
47 27.682701
48 27.604700
49 27.596214
50 27.589649
51 27.528071
52 27.473027
53 27.446692
54 27.320246
55 27.287665
56 27.278318
57 27.274615
58 27.238599
59 27.218137
60 27.096685
61 27.086751
62 27.072338
63 26.985773
64 26.960586
65 26.902766
66 26.867988
67 26.850446
68 26.699902
69 26.563219
70 26.429988
71 26.359533
72 26.220323
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #62 of 86
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #62 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.779 0.917 0.520 +22.92 4.21 0 3 33.19/ 33.21
2 6 0.016 0.875 0.515 +22.46 4.01 5 1 32.16/ 32.16
3 10 0.759 0.351 0.003 +22.17 3.84 14 1 31.30/ 31.30
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.917363 3
2 22.462736 1
3 22.170824 1
$$
SET #3 of 32 TRIAL #63 of 86
----------------------------
Search Euler = 273.1 60.3 320.5, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5418
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9872 (4.55)
Highest Score (Z-score): 31.487 (4.07)
Lowest Score (Z-score): -5.07465 (-3.97)
Finding symmetry equivalents...
Done
1185 unique interpolated peaks in FTF
Storing points...
Done
1185 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.649 0.004 0.003 31.7331 4.12
2 0.647 0.004 0.002 31.7308 4.12
3 0.747 0.132 0.301 31.3640 4.04
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.733124
2 31.730768
3 31.364025
4 31.361031
5 30.945142
6 30.315894
7 30.173568
8 30.112405
9 29.735270
10 29.690986
11 29.664416
12 29.636850
13 29.624583
14 29.620163
15 29.573475
16 29.501846
17 29.492217
18 29.314461
19 29.180407
20 29.165769
21 29.140691
22 29.088674
23 29.081491
24 28.924895
25 28.921005
26 28.919064
27 28.891228
28 28.760466
29 28.685175
30 28.628325
31 28.410844
32 28.329077
33 28.278064
34 28.172837
35 28.172075
36 28.134679
37 28.105809
38 27.911099
39 27.797759
40 27.602998
41 27.579211
42 27.566057
43 27.558084
44 27.498668
45 27.372275
46 27.337308
47 27.292598
48 27.203607
49 27.198349
50 27.182266
51 27.150131
52 27.149955
53 27.139076
54 27.075875
55 26.928699
56 26.911263
57 26.846971
58 26.810753
59 26.798619
60 26.796090
61 26.778242
62 26.766597
63 26.749313
64 26.725254
65 26.704150
66 26.672347
67 26.665832
68 26.660422
69 26.657183
70 26.646238
71 26.397961
72 26.369976
73 26.366976
74 26.364810
75 26.356972
76 26.304267
77 26.296138
78 26.292789
79 26.288686
80 26.219129
81 26.205124
82 26.198515
83 26.153425
84 26.149953
85 26.119212
86 26.106158
87 25.905594
88 25.880765
89 25.789347
90 25.730719
91 25.710117
92 25.706682
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #63 of 86
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #63 of 86
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.747 0.131 0.300 +22.46 4.04 0 2 31.36/ 31.36
2 1 0.649 0.004 0.003 +22.15 4.12 8 2 31.73/ 31.73
3 5 0.829 0.135 0.804 +21.99 3.95 14 1 30.95/ 30.95
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.458715 2
2 22.147397 2
3 21.985082 1
$$
SET #3 of 32 TRIAL #64 of 86
----------------------------
Search Euler = 235.8 87.0 359.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.416
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4949 (4.75)
Highest Score (Z-score): 33.5835 (4.44)
Lowest Score (Z-score): -9.30398 (-4.59)
Finding symmetry equivalents...
Done
780 unique interpolated peaks in FTF
Storing points...
Done
780 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.609 0.088 0.026 33.7439 4.47
2 0.093 0.518 0.019 31.7190 4.05
3 0.122 0.679 0.778 31.2200 3.94
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.743870
2 31.718963
3 31.219958
4 31.196933
5 31.149270
6 30.451867
7 30.440293
8 30.244586
9 30.243159
10 29.971474
11 29.773880
12 28.927217
13 28.881954
14 28.486292
15 28.472863
16 27.984033
17 27.981903
18 27.642861
19 27.553236
20 27.473196
21 27.372204
22 27.313276
23 27.183259
24 27.177451
25 27.156938
26 27.140523
27 27.046965
28 27.036516
29 27.017331
30 26.941964
31 26.840243
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #64 of 86
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #64 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.609 0.088 0.026 +24.67 4.47 0 1 33.74/ 33.74
2 2 0.093 0.518 0.019 +22.77 4.05 10 1 31.72/ 31.72
3 4 0.125 0.681 0.780 +22.55 3.94 10 3 31.20/ 31.22
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.674898 1
2 22.768186 1
3 22.551305 3
$$
SET #3 of 32 TRIAL #65 of 86
----------------------------
Search Euler = 134.7 12.3 97.6, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6479
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5125 (5.10)
Highest Score (Z-score): 32.5226 (4.12)
Lowest Score (Z-score): -9.84529 (-4.19)
Finding symmetry equivalents...
Done
1050 unique interpolated peaks in FTF
Storing points...
Done
1050 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.712 0.967 0.610 32.7944 4.18
2 0.714 0.968 0.610 32.7425 4.17
3 0.920 0.161 0.444 32.0003 4.02
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.794358
2 32.742487
3 32.000327
4 31.574396
5 30.881794
6 30.814757
7 30.692578
8 30.544133
9 30.541451
10 30.475633
11 30.413810
12 30.075805
13 30.068938
14 30.020747
15 29.989041
16 29.885300
17 29.821299
18 29.495510
19 29.492996
20 29.407081
21 29.376359
22 29.366504
23 29.239266
24 29.180405
25 28.947255
26 28.945851
27 28.940298
28 28.910166
29 28.878551
30 28.862545
31 28.820702
32 28.697250
33 28.626132
34 28.621780
35 28.535090
36 28.479059
37 28.453829
38 28.426590
39 28.318069
40 28.302644
41 28.288092
42 28.109252
43 28.081333
44 28.077830
45 28.034923
46 28.025332
47 27.856565
48 27.833660
49 27.822220
50 27.794517
51 27.767885
52 27.760405
53 27.723521
54 27.628712
55 27.431157
56 27.431140
57 27.429900
58 27.385655
59 27.371353
60 27.197416
61 27.186903
62 27.185613
63 27.174387
64 27.142033
65 27.133131
66 27.127052
67 27.111544
68 27.091953
69 27.052780
70 26.951102
71 26.942159
72 26.695973
73 26.653629
74 26.533805
75 26.467121
76 26.309058
77 26.298936
78 26.293662
79 26.270239
80 26.261270
81 26.242446
82 26.182494
83 26.178210
84 26.170773
85 26.128031
86 26.127154
87 25.984313
88 25.891810
89 25.883076
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #65 of 86
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #65 of 86
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.712 0.967 0.610 +23.91 4.18 0 2 32.79/ 32.79
2 3 0.920 0.161 0.444 +21.78 4.02 7 2 32.00/ 32.00
3 6 0.800 0.015 0.651 +21.07 3.79 2 4 30.81/ 30.88
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.914637 2
2 21.781178 2
3 21.066095 4
$$
SET #3 of 32 TRIAL #66 of 86
----------------------------
Search Euler = 70.9 110.6 325.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.246
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9664 (4.49)
Highest Score (Z-score): 32.2505 (4.29)
Lowest Score (Z-score): -7.13865 (-4.47)
Finding symmetry equivalents...
Done
921 unique interpolated peaks in FTF
Storing points...
Done
921 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.320 0.004 0.561 32.3424 4.31
2 0.564 0.189 0.239 31.9793 4.23
3 0.063 0.025 0.585 31.8718 4.21
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.342422
2 31.979341
3 31.871763
4 30.682991
5 30.203198
6 29.266901
7 28.602078
8 28.501985
9 28.487996
10 28.327386
11 28.306386
12 28.303208
13 28.292759
14 28.226695
15 28.206486
16 28.201220
17 28.198000
18 28.175141
19 28.150742
20 28.110814
21 27.942675
22 27.933735
23 27.880193
24 27.852382
25 27.833090
26 27.816904
27 27.652973
28 27.652596
29 27.620298
30 27.598085
31 27.586421
32 27.566595
33 27.547833
34 27.540284
35 27.498519
36 27.487106
37 27.395436
38 27.365906
39 27.136528
40 27.027894
41 26.895282
42 26.862753
43 26.859639
44 26.853793
45 26.714790
46 26.703874
47 26.665594
48 26.637901
49 26.637452
50 26.636394
51 26.466048
52 26.348060
53 26.211890
54 26.206409
55 26.203929
56 26.203299
57 26.169013
58 26.167152
59 26.076077
60 26.074460
61 26.071755
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #66 of 86
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #66 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.320 0.004 0.561 +24.63 4.31 0 1 32.34/ 32.34
2 2 0.564 0.189 0.239 +23.61 4.23 11 1 31.98/ 31.98
3 3 0.063 0.025 0.585 +23.47 4.21 6 1 31.87/ 31.87
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.633922 1
2 23.606652 1
3 23.466700 1
$$
SET #3 of 32 TRIAL #67 of 86
----------------------------
Search Euler = 240.6 85.6 356.7, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.866
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0379 (4.62)
Highest Score (Z-score): 31.2806 (3.95)
Lowest Score (Z-score): -9.62672 (-4.90)
Finding symmetry equivalents...
Done
808 unique interpolated peaks in FTF
Storing points...
Done
808 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.357 0.819 0.962 31.4346 3.98
2 0.357 0.821 0.963 31.3864 3.97
3 0.370 0.891 0.981 31.2677 3.94
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.434563
2 31.386353
3 31.267686
4 31.239455
5 31.238521
6 31.193044
7 31.105191
8 31.071244
9 30.589350
10 29.922118
11 29.915039
12 29.694294
13 29.677003
14 29.542997
15 29.433991
16 29.424272
17 29.305370
18 29.060298
19 29.029356
20 28.812169
21 28.788818
22 28.537635
23 28.535024
24 28.322027
25 28.318857
26 28.272149
27 28.223539
28 28.140812
29 28.130130
30 27.845019
31 27.768684
32 27.542900
33 27.268704
34 27.266765
35 27.012109
36 26.960128
37 26.956442
38 26.895036
39 26.717662
40 26.702909
41 26.687172
42 26.680347
43 26.604055
44 26.564867
45 26.504624
46 26.360441
47 26.340189
48 26.328523
49 26.248478
50 26.200832
51 26.192795
52 26.152341
53 26.130417
54 26.122900
55 26.115998
56 26.075958
57 25.927035
58 25.921131
59 25.888615
60 25.884349
61 25.849884
62 25.809024
63 25.789551
64 25.720291
65 25.700416
66 25.678453
67 25.670445
68 25.662366
69 25.631444
70 25.610805
71 25.607758
72 25.586997
73 25.578826
74 25.558019
75 25.555083
76 25.544962
77 25.510149
78 25.488493
79 25.467081
80 25.458908
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #67 of 86
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #67 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.357 0.821 0.963 +22.82 3.97 0 3 31.39/ 31.43
2 7 0.596 0.107 0.008 +22.76 3.91 5 1 31.11/ 31.11
3 9 0.079 0.500 0.020 +22.68 3.80 7 3 30.59/ 31.24
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.823201 3
2 22.756020 1
3 22.681528 3
$$
SET #3 of 32 TRIAL #68 of 86
----------------------------
Search Euler = 21.7 165.1 262.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4473
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4094 (4.85)
Highest Score (Z-score): 33.7258 (4.40)
Lowest Score (Z-score): -8.85336 (-4.39)
Finding symmetry equivalents...
Done
1074 unique interpolated peaks in FTF
Storing points...
Done
1074 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.799 0.153 0.752 33.7703 4.41
2 0.806 0.163 0.752 33.4583 4.34
3 0.828 0.995 0.607 32.8004 4.21
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.770284
2 33.458278
3 32.800434
4 32.776921
5 32.712484
6 31.702299
7 30.784821
8 30.446856
9 30.443806
10 29.971786
11 29.949007
12 29.939573
13 29.722670
14 29.718112
15 29.715297
16 29.709185
17 29.688529
18 29.643855
19 29.624947
20 29.619695
21 29.395647
22 29.374962
23 29.306257
24 29.260502
25 29.121150
26 29.065254
27 29.013611
28 28.636198
29 28.608427
30 28.585792
31 28.535695
32 28.194700
33 28.156550
34 28.135208
35 28.124325
36 27.992199
37 27.946411
38 27.932135
39 27.925104
40 27.860650
41 27.579369
42 27.477419
43 27.469964
44 27.440661
45 27.428533
46 27.423496
47 27.394963
48 27.382791
49 27.362193
50 27.226969
51 27.218556
52 27.136732
53 27.114576
54 27.105315
55 27.102209
56 27.086449
57 27.022383
58 27.017733
59 27.004995
60 27.000577
61 26.934933
62 26.922546
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #68 of 86
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #68 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.799 0.153 0.752 +24.34 4.41 0 2 33.77/ 33.77
2 3 0.828 0.995 0.607 +24.09 4.21 5 2 32.80/ 32.80
3 5 0.316 0.017 0.503 +23.35 4.19 10 1 32.71/ 32.71
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.335864 2
2 24.087465 2
3 23.346803 1
$$
SET #3 of 32 TRIAL #69 of 86
----------------------------
Search Euler = 231.1 88.3 1.4, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4292
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9012 (4.79)
Highest Score (Z-score): 34.8456 (4.79)
Lowest Score (Z-score): -8.14577 (-4.19)
Finding symmetry equivalents...
Done
805 unique interpolated peaks in FTF
Storing points...
Done
805 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.612 0.089 0.024 34.9372 4.81
2 0.091 0.525 0.015 30.0115 3.78
3 0.363 0.314 0.035 29.9205 3.76
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.937151
2 30.011509
3 29.920458
4 29.870968
5 29.844815
6 29.827638
7 29.187156
8 29.177362
9 29.173746
10 29.012123
11 29.007862
12 28.672483
13 28.491109
14 28.477393
15 27.980720
16 27.978097
17 27.874787
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #69 of 86
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #69 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.612 0.089 0.024 +25.83 4.81 0 1 34.94/ 34.94
2 2 0.091 0.525 0.015 +21.32 3.78 10 1 30.01/ 30.01
3 7 0.559 0.962 0.596 +21.27 3.61 11 1 29.19/ 29.19
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.827164 1
2 21.324253 1
3 21.265568 1
$$
SET #3 of 32 TRIAL #70 of 86
----------------------------
Search Euler = 61.1 111.8 327.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5004
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8398 (4.59)
Highest Score (Z-score): 33.6712 (4.54)
Lowest Score (Z-score): -10.459 (-5.08)
Finding symmetry equivalents...
Done
938 unique interpolated peaks in FTF
Storing points...
Done
938 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.169 0.253 0.156 33.7236 4.55
2 0.596 0.948 0.998 32.5576 4.30
3 0.119 0.358 0.061 30.6886 3.89
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.723600
2 32.557574
3 30.688581
4 30.324737
5 30.323207
6 29.590419
7 29.539719
8 29.523301
9 29.495360
10 29.204851
11 28.939300
12 28.834889
13 28.802788
14 28.801902
15 28.707981
16 28.673221
17 28.528122
18 28.524464
19 28.420637
20 28.412261
21 28.400683
22 28.376310
23 28.358706
24 28.144960
25 28.144822
26 27.962235
27 27.792928
28 27.783820
29 27.744127
30 27.638762
31 27.460805
32 27.415614
33 27.360454
34 27.213189
35 27.177787
36 27.157423
37 27.106819
38 27.092825
39 27.077598
40 27.031076
41 26.977213
42 26.968576
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #70 of 86
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #70 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.169 0.253 0.156 +24.83 4.55 0 1 33.72/ 33.72
2 2 0.596 0.948 0.998 +23.43 4.30 10 1 32.56/ 32.56
3 3 0.119 0.358 0.061 +21.61 3.89 4 1 30.69/ 30.69
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.833869 1
2 23.434009 1
3 21.611614 1
$$
SET #3 of 32 TRIAL #71 of 86
----------------------------
Search Euler = 138.5 7.9 258.9, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4934
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4596 (4.67)
Highest Score (Z-score): 33.197 (4.44)
Lowest Score (Z-score): -9.14339 (-4.62)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.747 0.013 0.399 33.3404 4.47
2 0.748 0.013 0.399 33.3117 4.46
3 0.732 0.927 0.983 32.5754 4.31
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.340432
2 33.311654
3 32.575368
4 31.387980
5 30.962912
6 30.217871
7 30.153153
8 30.144088
9 29.876918
10 29.763127
11 29.701042
12 29.656413
13 29.635553
14 29.517105
15 29.476237
16 29.467583
17 29.448868
18 29.279806
19 28.931140
20 28.393877
21 28.287433
22 28.272351
23 28.270585
24 28.256430
25 28.247369
26 28.003491
27 27.946237
28 27.894119
29 27.871451
30 27.785523
31 27.773376
32 27.691230
33 27.537565
34 27.527588
35 27.510730
36 27.441340
37 27.326267
38 27.181415
39 27.142185
40 27.074489
41 27.036295
42 27.007276
43 26.932658
44 26.918950
45 26.875302
46 26.831238
47 26.822565
48 26.811297
49 26.803111
50 26.801456
51 26.792285
52 26.737626
53 26.718003
54 26.620461
55 26.591756
56 26.584746
57 26.576598
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #71 of 86
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #71 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.747 0.013 0.399 +25.04 4.47 0 2 33.34/ 33.34
2 5 0.032 0.499 0.877 +22.73 3.96 13 1 30.96/ 30.96
3 4 0.473 0.085 0.077 +22.42 4.05 11 1 31.39/ 31.39
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.038378 2
2 22.726541 1
3 22.424250 1
$$
SET #3 of 32 TRIAL #72 of 86
----------------------------
Search Euler = 317.0 177.1 190.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0707
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3899 (4.74)
Highest Score (Z-score): 36.2594 (5.03)
Lowest Score (Z-score): -8.80266 (-4.47)
Finding symmetry equivalents...
Done
1043 unique interpolated peaks in FTF
Storing points...
Done
1043 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.398 0.083 0.204 36.2890 5.04
2 0.786 0.156 0.727 33.9751 4.55
3 0.786 0.156 0.727 33.9632 4.55
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.289029
2 33.975145
3 33.963218
4 33.702106
5 33.697034
6 33.273918
7 33.206321
8 33.179754
9 33.058976
10 32.962887
11 32.309556
12 32.276905
13 31.740123
14 30.731251
15 30.126031
16 30.113094
17 29.870097
18 29.862830
19 29.612566
20 29.609794
21 29.348488
22 29.336723
23 29.319690
24 29.264253
25 29.246132
26 29.044189
27 29.037647
28 28.770275
29 28.731757
30 28.655049
31 28.592321
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #72 of 86
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #72 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.398 0.083 0.204 +27.39 5.04 0 1 36.29/ 36.29
2 5 0.569 0.203 0.069 +25.75 4.49 5 6 33.70/ 33.70
3 2 0.786 0.156 0.727 +25.32 4.55 15 2 33.98/ 33.98
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.387000 1
2 25.754390 6
3 25.320856 2
$$
SET #3 of 32 TRIAL #73 of 86
----------------------------
Search Euler = 120.4 171.9 334.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5454
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4893 (4.64)
Highest Score (Z-score): 32.9907 (4.42)
Lowest Score (Z-score): -6.07718 (-4.00)
Finding symmetry equivalents...
Done
1007 unique interpolated peaks in FTF
Storing points...
Done
1007 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.624 0.560 0.973 33.0549 4.44
2 0.564 0.058 0.945 33.0499 4.44
3 0.563 0.056 0.945 33.0266 4.43
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.054892
2 33.049915
3 33.026622
4 32.495409
5 31.567273
6 31.110889
7 31.078692
8 30.349459
9 29.703635
10 29.664864
11 29.476432
12 29.474690
13 29.375751
14 29.322330
15 29.313529
16 29.309706
17 29.276838
18 29.234827
19 29.008390
20 28.995276
21 28.963237
22 28.756503
23 28.697135
24 28.571943
25 28.335792
26 28.332799
27 28.193512
28 28.155901
29 28.038764
30 27.854876
31 27.808627
32 27.605170
33 27.597124
34 27.417775
35 27.416943
36 27.413633
37 27.413223
38 27.377430
39 27.365793
40 27.255189
41 27.163356
42 27.133632
43 27.099634
44 26.954008
45 26.946763
46 26.769548
47 26.709480
48 26.676976
49 26.668436
50 26.627928
51 26.622340
52 26.590286
53 26.474168
54 26.473179
55 26.454511
56 26.418137
57 26.417273
58 26.400293
59 26.387949
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #73 of 86
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #73 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.624 0.560 0.973 +25.94 4.44 0 1 33.05/ 33.05
2 4 0.259 0.856 0.341 +23.80 4.32 13 1 32.50/ 32.50
3 3 0.563 0.056 0.945 +23.52 4.43 10 2 33.03/ 33.05
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.935491 1
2 23.804970 1
3 23.520905 2
$$
SET #3 of 32 TRIAL #74 of 86
----------------------------
Search Euler = 133.0 28.2 114.7, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.51
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1654 (4.71)
Highest Score (Z-score): 36.379 (5.14)
Lowest Score (Z-score): -5.32392 (-3.71)
Finding symmetry equivalents...
Done
1106 unique interpolated peaks in FTF
Storing points...
Done
1106 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.760 0.976 0.628 36.5621 5.18
2 0.762 0.978 0.629 36.5250 5.17
3 0.750 0.975 0.624 36.3560 5.13
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.562080
2 36.525000
3 36.356002
4 30.962887
5 30.908539
6 30.106447
7 30.073619
8 30.067786
9 29.807531
10 29.792629
11 29.783931
12 29.172873
13 29.166973
14 28.981076
15 28.959330
16 28.954740
17 28.915288
18 28.898476
19 28.884878
20 28.704833
21 28.683061
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #74 of 86
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #74 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.760 0.976 0.628 +27.97 5.18 0 3 36.56/ 36.56
2 6 0.317 0.892 0.728 +21.35 3.81 9 3 30.11/ 30.11
3 11 0.705 0.501 0.638 +21.34 3.74 9 2 29.78/ 29.79
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.969042 3
2 21.347363 3
3 21.340742 2
$$
SET #3 of 32 TRIAL #75 of 86
----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4124
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5177 (4.84)
Highest Score (Z-score): 34.6354 (4.57)
Lowest Score (Z-score): -8.63946 (-4.37)
Finding symmetry equivalents...
Done
981 unique interpolated peaks in FTF
Storing points...
Done
981 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.031 0.789 0.768 34.6948 4.58
2 0.031 0.789 0.768 34.6776 4.58
3 0.762 0.744 0.869 32.5579 4.14
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.694785
2 34.677583
3 32.557945
4 32.527221
5 32.279753
6 31.616290
7 31.535196
8 31.516473
9 31.198150
10 31.153833
11 31.081965
12 31.074594
13 31.027527
14 30.995575
15 30.937702
16 30.733376
17 30.628263
18 30.301783
19 30.204295
20 30.187720
21 30.150456
22 30.015447
23 30.015432
24 30.009274
25 29.997221
26 29.723740
27 29.585427
28 29.522380
29 29.502336
30 29.471357
31 29.310314
32 29.127869
33 28.912783
34 28.826379
35 28.759652
36 28.718057
37 28.712305
38 28.620354
39 28.605579
40 28.528981
41 28.459636
42 28.456918
43 28.440145
44 28.369721
45 28.360618
46 28.346892
47 28.325359
48 28.312790
49 28.276770
50 28.156374
51 28.138042
52 28.016702
53 28.000346
54 27.952169
55 27.931135
56 27.887095
57 27.799129
58 27.771316
59 27.770180
60 27.753378
61 27.644171
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #75 of 86
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #75 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.031 0.789 0.768 +25.15 4.58 0 2 34.68/ 34.69
2 3 0.762 0.744 0.869 +23.44 4.14 6 2 32.56/ 32.56
3 9 0.245 0.906 0.961 +22.43 3.86 6 3 31.20/ 31.20
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.146168 2
2 23.439278 2
3 22.430559 3
$$
SET #3 of 32 TRIAL #76 of 86
----------------------------
Search Euler = 103.3 35.7 127.9, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7897
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.045 (4.55)
Highest Score (Z-score): 32.34 (4.24)
Lowest Score (Z-score): -8.11473 (-4.65)
Finding symmetry equivalents...
Done
1215 unique interpolated peaks in FTF
Storing points...
Done
1215 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.554 0.172 0.054 32.4438 4.26
2 0.554 0.172 0.054 32.3956 4.25
3 0.351 0.204 0.015 31.1103 3.97
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.443786
2 32.395608
3 31.110302
4 30.440293
5 30.433861
6 30.345152
7 30.336580
8 30.335193
9 30.226867
10 30.224894
11 29.837071
12 29.622516
13 29.520555
14 29.516970
15 29.514619
16 29.481855
17 29.468223
18 29.446329
19 29.273957
20 29.241613
21 29.224434
22 29.220348
23 29.138504
24 29.126200
25 29.102722
26 29.088867
27 29.014254
28 29.006319
29 28.995641
30 28.917851
31 28.911019
32 28.899872
33 28.817323
34 28.814877
35 28.799000
36 28.793169
37 28.780321
38 28.661720
39 28.598583
40 28.580915
41 28.534800
42 28.512843
43 28.471539
44 28.442659
45 28.433136
46 28.402981
47 28.288484
48 28.275126
49 28.152920
50 28.137434
51 28.124315
52 28.035311
53 27.958448
54 27.849107
55 27.843221
56 27.811777
57 27.731874
58 27.683622
59 27.604310
60 27.554203
61 27.548329
62 27.484616
63 27.425703
64 27.353881
65 27.326503
66 27.307636
67 27.307072
68 27.130061
69 26.996031
70 26.976976
71 26.974158
72 26.859228
73 26.792573
74 26.778096
75 26.764010
76 26.738565
77 26.653717
78 26.652829
79 26.569078
80 26.558821
81 26.554450
82 26.531458
83 26.517276
84 26.482577
85 26.449359
86 26.393221
87 26.257161
88 26.252617
89 26.251385
90 26.239187
91 26.169621
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #76 of 86
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #76 of 86
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.554 0.172 0.054 +22.99 4.25 0 2 32.40/ 32.44
2 5 0.037 0.350 0.143 +21.91 3.82 9 1 30.43/ 30.43
3 3 0.351 0.204 0.015 +21.76 3.97 5 1 31.11/ 31.11
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.993886 2
2 21.906599 1
3 21.763155 1
$$
SET #3 of 32 TRIAL #77 of 86
----------------------------
Search Euler = 58.8 106.4 336.1, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6542
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4396 (4.64)
Highest Score (Z-score): 33.3391 (4.50)
Lowest Score (Z-score): -11.2424 (-5.10)
Finding symmetry equivalents...
Done
867 unique interpolated peaks in FTF
Storing points...
Done
867 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.598 0.952 0.990 33.4495 4.53
2 0.598 0.952 0.989 33.4288 4.52
3 0.177 0.879 0.081 32.8421 4.39
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.449528
2 33.428801
3 32.842077
4 32.731188
5 31.049273
6 30.468999
7 30.443806
8 30.438388
9 30.417416
10 30.316054
11 30.113823
12 29.776218
13 29.234876
14 28.767003
15 28.742476
16 28.636881
17 28.553676
18 28.469896
19 28.109351
20 28.084935
21 28.037730
22 27.561194
23 27.545330
24 26.950556
25 26.949335
26 26.937675
27 26.921771
28 26.803113
29 26.803044
30 26.776943
31 26.706600
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #77 of 86
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #77 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.635 0.015 0.079 +24.39 4.37 0 1 32.73/ 32.73
2 2 0.598 0.952 0.989 +23.60 4.52 2 2 33.43/ 33.45
3 3 0.177 0.879 0.081 +23.47 4.39 9 1 32.84/ 32.84
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.385428 1
2 23.602626 2
3 23.472459 1
$$
SET #3 of 32 TRIAL #78 of 86
----------------------------
Search Euler = 127.2 24.4 117.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4132
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0075 (4.74)
Highest Score (Z-score): 35.0697 (4.87)
Lowest Score (Z-score): -7.32439 (-4.08)
Finding symmetry equivalents...
Done
1090 unique interpolated peaks in FTF
Storing points...
Done
1090 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.758 0.977 0.628 35.1845 4.89
2 0.759 0.977 0.629 35.1696 4.89
3 0.773 0.989 0.634 34.7228 4.79
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.184539
2 35.169576
3 34.722814
4 32.970175
5 30.149585
6 29.900141
7 29.856630
8 29.829715
9 29.725432
10 29.669942
11 29.443606
12 29.420186
13 29.419336
14 29.418288
15 29.027678
16 28.850134
17 28.844036
18 28.686294
19 28.532045
20 28.448131
21 28.440042
22 28.290638
23 28.276250
24 28.255305
25 28.245639
26 28.125444
27 28.052908
28 27.844758
29 27.836732
30 27.776970
31 27.776494
32 27.773277
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #78 of 86
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #78 of 86
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.758 0.977 0.628 +26.39 4.89 0 3 35.18/ 35.18
2 4 0.573 0.584 0.038 +22.95 4.42 15 1 32.97/ 32.97
3 5 0.721 0.587 0.552 +21.59 3.83 8 1 30.15/ 30.15
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.392322 3
2 22.946657 1
3 21.587108 1
$$
SET #3 of 32 TRIAL #79 of 86
----------------------------
Search Euler = 22.9 171.8 259.9, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2623
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4376 (4.76)
Highest Score (Z-score): 35.4704 (4.84)
Lowest Score (Z-score): -7.76784 (-4.24)
Finding symmetry equivalents...
Done
1002 unique interpolated peaks in FTF
Storing points...
Done
1002 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.790 0.153 0.740 35.6253 4.87
2 0.321 0.491 0.119 31.9995 4.11
3 0.321 0.491 0.119 31.9972 4.11
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.625253
2 31.999549
3 31.997238
4 31.853775
5 31.809777
6 31.740169
7 31.687930
8 31.465591
9 31.044690
10 31.042364
11 30.955695
12 30.787039
13 30.697029
14 30.613917
15 30.466354
16 30.458685
17 30.421155
18 30.360397
19 30.309249
20 29.565667
21 29.453073
22 28.997180
23 28.916043
24 28.915161
25 28.905444
26 28.883838
27 28.881950
28 28.830608
29 28.653516
30 28.454905
31 28.417551
32 28.369621
33 28.359637
34 28.217998
35 28.152350
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #79 of 86
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #79 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.790 0.153 0.740 +26.48 4.87 0 1 35.63/ 35.63
2 4 0.585 0.193 0.074 +23.50 4.08 10 4 31.85/ 31.85
3 7 0.862 0.813 0.795 +22.78 4.04 8 2 31.69/ 31.74
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.477358 1
2 23.495176 4
3 22.778108 2
$$
SET #3 of 32 TRIAL #80 of 86
----------------------------
Search Euler = 93.3 102.2 313.4, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0623
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8239 (4.44)
Highest Score (Z-score): 32.5832 (4.45)
Lowest Score (Z-score): -7.33731 (-4.54)
Finding symmetry equivalents...
Done
1072 unique interpolated peaks in FTF
Storing points...
Done
1072 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.775 0.095 0.607 32.6730 4.47
2 0.131 0.547 0.123 32.0661 4.34
3 0.132 0.547 0.123 32.0373 4.33
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.673029
2 32.066096
3 32.037327
4 31.048256
5 31.027529
6 30.308490
7 29.643648
8 29.376751
9 28.980756
10 28.910315
11 28.522332
12 28.215234
13 28.162840
14 28.159708
15 28.158886
16 28.149176
17 28.121608
18 27.922267
19 27.824353
20 27.701974
21 27.659427
22 27.575140
23 27.529779
24 27.518802
25 27.480887
26 27.460824
27 27.272331
28 27.212084
29 27.208422
30 27.134792
31 27.109519
32 27.059483
33 27.032119
34 26.997850
35 26.982682
36 26.832634
37 26.808364
38 26.799527
39 26.750033
40 26.727916
41 26.727286
42 26.695053
43 26.686511
44 26.648094
45 26.638186
46 26.601594
47 26.463694
48 26.422875
49 26.390965
50 26.373415
51 26.301677
52 26.276229
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #80 of 86
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #80 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.131 0.547 0.123 +24.15 4.34 0 2 32.07/ 32.07
2 1 0.775 0.095 0.607 +24.12 4.47 14 1 32.67/ 32.67
3 6 0.340 0.976 0.352 +22.10 3.94 8 1 30.31/ 30.31
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.147505 2
2 24.115110 1
3 22.099052 1
$$
SET #3 of 32 TRIAL #81 of 86
----------------------------
Search Euler = 23.8 166.9 253.6, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9207
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4151 (4.74)
Highest Score (Z-score): 34.249 (4.61)
Lowest Score (Z-score): -7.16835 (-4.13)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.582 0.213 0.082 34.4213 4.64
2 0.799 0.177 0.749 34.0096 4.55
3 0.308 0.026 0.500 31.1740 3.96
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.421257
2 34.009612
3 31.173999
4 31.158537
5 31.100852
6 31.010795
7 30.727362
8 30.714484
9 30.694234
10 30.668011
11 30.466934
12 30.458024
13 30.457512
14 30.133389
15 30.103920
16 30.101939
17 29.633188
18 29.623843
19 29.541494
20 29.386002
21 29.157328
22 29.143502
23 29.116752
24 29.105604
25 29.103682
26 29.066035
27 28.883540
28 28.701433
29 28.463137
30 28.455272
31 28.373690
32 28.346347
33 28.188758
34 28.114773
35 28.080374
36 27.991501
37 27.890920
38 27.846984
39 27.826260
40 27.823115
41 27.819844
42 27.813359
43 27.684105
44 27.426156
45 27.412594
46 27.334818
47 27.330410
48 27.316722
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #81 of 86
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #81 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.582 0.213 0.082 +25.71 4.64 0 1 34.42/ 34.42
2 2 0.799 0.177 0.749 +24.35 4.55 10 1 34.01/ 34.01
3 8 0.806 0.989 0.595 +21.75 3.86 15 1 30.71/ 30.71
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.712543 1
2 24.351503 1
3 21.746853 1
$$
SET #3 of 32 TRIAL #82 of 86
----------------------------
Search Euler = 209.0 104.3 13.4, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8864
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5061 (4.46)
Highest Score (Z-score): 31.4695 (4.25)
Lowest Score (Z-score): -9.53755 (-4.94)
Finding symmetry equivalents...
Done
1024 unique interpolated peaks in FTF
Storing points...
Done
1024 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.652 0.011 0.572 31.5274 4.26
2 0.395 0.882 0.880 31.1964 4.19
3 0.394 0.882 0.880 31.1712 4.18
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.527375
2 31.196356
3 31.171226
4 30.950266
5 30.943540
6 30.745103
7 30.429884
8 30.417965
9 30.172307
10 30.141913
11 30.089700
12 29.918338
13 29.353202
14 29.205688
15 28.818954
16 28.272443
17 28.186573
18 28.152237
19 28.139394
20 28.138269
21 28.135944
22 28.131383
23 28.119404
24 27.803138
25 27.580151
26 27.560807
27 27.533215
28 27.526479
29 27.507182
30 27.493017
31 27.488367
32 27.459855
33 27.304593
34 27.296340
35 27.265066
36 27.242686
37 27.237788
38 27.075668
39 26.996181
40 26.974459
41 26.943494
42 26.912044
43 26.597364
44 26.576384
45 26.526125
46 26.516650
47 26.487564
48 26.477812
49 26.476193
50 26.390666
51 26.374313
52 26.205277
53 26.180311
54 26.122033
55 26.096241
56 26.091473
57 25.960971
58 25.879548
59 25.861402
60 25.827603
61 25.778027
62 25.659384
63 25.616020
64 25.611308
65 25.608169
66 25.600625
67 25.600305
68 25.587862
69 25.570334
70 25.559639
71 25.463794
72 25.396955
73 25.391372
74 25.370986
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #82 of 86
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #82 of 86
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.652 0.011 0.572 +23.47 4.26 0 1 31.53/ 31.53
2 3 0.394 0.882 0.880 +22.71 4.18 10 3 31.17/ 31.20
3 6 0.404 0.208 0.108 +22.47 4.09 15 1 30.75/ 30.75
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.468413 1
2 22.714697 3
3 22.468858 1
$$
SET #3 of 32 TRIAL #83 of 86
----------------------------
Search Euler = 256.9 70.4 334.3, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3842
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7997 (4.69)
Highest Score (Z-score): 33.9649 (4.73)
Lowest Score (Z-score): -6.34892 (-3.87)
Finding symmetry equivalents...
Done
1066 unique interpolated peaks in FTF
Storing points...
Done
1066 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.940 0.942 0.967 34.2536 4.79
2 0.939 0.941 0.967 34.2148 4.78
3 0.633 0.072 0.126 31.6807 4.24
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.253610
2 34.214847
3 31.680724
4 31.636108
5 30.894469
6 30.890322
7 30.187887
8 29.820483
9 29.810451
10 29.770402
11 29.572328
12 29.549114
13 29.488338
14 29.398961
15 29.378611
16 29.365202
17 29.359198
18 29.235819
19 29.223963
20 29.184877
21 28.973035
22 28.947888
23 28.014220
24 28.002729
25 27.977125
26 27.970693
27 27.896751
28 27.809916
29 27.803923
30 27.780122
31 27.695111
32 27.123660
33 27.068318
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #83 of 86
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #83 of 86
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.939 0.941 0.967 +23.71 4.78 0 2 34.21/ 34.25
2 7 0.715 0.251 0.617 +21.84 3.92 14 1 30.19/ 30.19
3 5 0.121 0.039 0.500 +21.75 4.07 14 2 30.89/ 30.89
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.709060 2
2 21.837570 1
3 21.749659 2
$$
SET #3 of 32 TRIAL #84 of 86
----------------------------
Search Euler = 66.0 111.2 326.0, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3281
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3215 (4.51)
Highest Score (Z-score): 32.1568 (4.39)
Lowest Score (Z-score): -9.92712 (-4.93)
Finding symmetry equivalents...
Done
922 unique interpolated peaks in FTF
Storing points...
Done
922 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.170 0.263 0.157 32.2423 4.41
2 0.076 0.034 0.589 30.6546 4.06
3 0.075 0.034 0.589 30.6227 4.05
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.242347
2 30.654615
3 30.622690
4 30.188266
5 30.187144
6 29.585272
7 29.183165
8 29.181993
9 29.040530
10 29.009302
11 28.791926
12 28.427681
13 28.414808
14 28.411650
15 28.399586
16 28.397077
17 28.306422
18 28.288984
19 28.278231
20 27.982270
21 27.980853
22 27.764660
23 27.308201
24 27.163825
25 27.030203
26 26.994808
27 26.963210
28 26.887171
29 26.886254
30 26.882241
31 26.857276
32 26.777119
33 26.742819
34 26.724548
35 26.703447
36 26.703005
37 26.696083
38 26.672578
39 26.645449
40 26.524061
41 26.523393
42 26.451247
43 26.413255
44 26.312449
45 26.287199
46 26.273882
47 26.202969
48 26.168030
49 26.152424
50 26.101001
51 26.096981
52 25.992664
53 25.973231
54 25.958391
55 25.879953
56 25.852581
57 25.818805
58 25.815971
59 25.795762
60 25.768158
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #84 of 86
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #84 of 86
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.170 0.263 0.157 +23.51 4.41 0 1 32.24/ 32.24
2 4 0.312 0.993 0.560 +22.41 3.96 14 2 30.19/ 30.19
3 3 0.075 0.034 0.589 +22.25 4.05 14 2 30.62/ 30.65
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.509044 1
2 22.408785 2
3 22.245965 2
$$
SET #3 of 32 TRIAL #85 of 86
----------------------------
Search Euler = 112.0 33.5 120.4, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4373
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4385 (4.47)
Highest Score (Z-score): 31.007 (4.15)
Lowest Score (Z-score): -6.51481 (-4.24)
Finding symmetry equivalents...
Done
1216 unique interpolated peaks in FTF
Storing points...
Done
1216 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.563 0.183 0.054 31.1501 4.19
2 0.563 0.183 0.054 31.1286 4.18
3 0.060 0.698 0.815 31.0442 4.16
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.150105
2 31.128568
3 31.044218
4 30.836050
5 30.813339
6 30.369341
7 30.357534
8 29.745548
9 29.689333
10 29.295029
11 28.647075
12 28.424131
13 28.384596
14 27.973282
15 27.921338
16 27.840389
17 27.776869
18 27.726583
19 27.681043
20 27.665163
21 27.597586
22 27.556298
23 27.462360
24 27.445220
25 27.408223
26 27.400916
27 27.357735
28 27.166739
29 27.166211
30 27.145419
31 27.039476
32 27.026930
33 27.005478
34 26.980690
35 26.972352
36 26.930458
37 26.783401
38 26.743331
39 26.609749
40 26.596993
41 26.559770
42 26.524590
43 26.522333
44 26.500300
45 26.498031
46 26.481929
47 26.469954
48 26.456619
49 26.424635
50 26.379745
51 26.357890
52 26.333692
53 26.323269
54 26.306193
55 26.305081
56 26.284219
57 26.277667
58 26.272013
59 26.173956
60 26.161356
61 26.125898
62 25.933413
63 25.922371
64 25.882959
65 25.882026
66 25.830437
67 25.810273
68 25.789965
69 25.778594
70 25.775855
71 25.742785
72 25.719821
73 25.607812
74 25.565974
75 25.559197
76 25.547750
77 25.540669
78 25.457068
79 25.416493
80 25.388884
81 25.360397
82 25.342003
83 25.288811
84 25.192722
85 25.165464
86 25.155126
87 25.140144
88 25.100559
89 25.098705
90 25.096121
91 25.078526
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #85 of 86
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #85 of 86
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.060 0.698 0.815 +22.94 4.16 0 1 31.04/ 31.04
2 5 0.238 0.026 0.536 +22.50 4.11 11 2 30.81/ 30.84
3 1 0.563 0.183 0.054 +22.14 4.19 10 2 31.15/ 31.15
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.944760 1
2 22.500104 2
3 22.135461 2
$$
SET #3 of 32 TRIAL #86 of 86
----------------------------
Search Euler = 144.4 28.0 104.4, Ensemble = autoMR
ANNOTATION: RFZ=4.0 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 270.6 116.1 137.9 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.98651
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9951
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0218 (4.84)
Highest Score (Z-score): 36.7851 (5.33)
Lowest Score (Z-score): -7.6433 (-3.86)
Finding symmetry equivalents...
Done
1047 unique interpolated peaks in FTF
Storing points...
Done
1047 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.764 0.974 0.627 36.9372 5.36
2 0.765 0.975 0.627 36.9320 5.36
3 0.928 0.183 0.128 31.3399 4.20
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.937194
2 36.931980
3 31.339949
4 29.969431
5 29.711859
6 29.711759
7 29.658220
8 29.655225
9 29.369875
10 29.333925
11 29.102887
12 29.012978
13 28.723737
14 28.526519
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #3 of 32 TRIAL #86 of 86
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #3 of 32 TRIAL #86 of 86
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.764 0.974 0.627 +28.34 5.36 0 2 36.94/ 36.94
2 3 0.928 0.183 0.128 +21.91 4.20 13 1 31.34/ 31.34
3 10 0.260 0.051 0.544 +21.25 3.79 10 3 29.33/ 29.37
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.340542 2
2 21.914156 1
3 21.248871 3
$$
-----------------------------
TRANSLATION FUNCTION #4 OF 32
-----------------------------
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Set #4: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
This TF set has 114 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 91.9 110.2 136.6 autoMR
3 269.9 71.6 319.6 autoMR
4 291.4 10.5 120.2 autoMR
5 319.7 14.8 102.0 autoMR
6 332.7 8.4 79.3 autoMR
7 275.2 115.1 138.1 autoMR
8 89.0 67.2 321.7 autoMR
9 294.5 14.5 120.8 autoMR
10 87.0 109.6 137.6 autoMR
11 268.2 66.7 321.1 autoMR
12 272.3 15.5 138.8 autoMR
13 91.7 61.9 322.9 autoMR
14 89.9 104.7 127.6 autoMR
15 272.4 115.1 146.5 autoMR
16 273.0 114.5 130.3 autoMR
17 92.7 113.1 132.4 autoMR
18 345.0 2.4 63.7 autoMR
19 202.1 172.1 256.5 autoMR
20 192.8 2.4 46.8 autoMR
21 303.2 17.1 120.3 autoMR
22 341.4 14.4 78.6 autoMR
23 93.9 69.4 316.4 autoMR
24 87.3 80.5 137.5 autoMR
25 214.8 8.0 25.9 autoMR
26 90.8 117.9 142.8 autoMR
27 103.9 69.9 135.8 autoMR
28 323.3 23.0 105.6 autoMR
29 83.5 67.0 329.8 autoMR
30 125.9 5.9 112.9 autoMR
31 199.7 172.7 248.8 autoMR
32 100.4 66.8 131.8 autoMR
33 86.0 73.9 322.8 autoMR
34 81.2 71.9 328.2 autoMR
35 43.5 171.0 266.1 autoMR
36 308.4 21.1 118.7 autoMR
37 150.1 10.3 91.3 autoMR
38 273.2 82.4 310.1 autoMR
39 41.4 169.2 274.6 autoMR
40 60.1 176.1 284.7 autoMR
41 52.4 166.1 281.8 autoMR
42 273.4 117.3 125.9 autoMR
43 44.3 163.9 284.2 autoMR
44 39.9 162.7 285.0 autoMR
45 267.2 111.2 126.6 autoMR
46 84.0 171.3 300.2 autoMR
47 89.5 73.6 138.8 autoMR
48 78.5 59.8 336.6 autoMR
49 203.3 171.5 263.0 autoMR
50 75.9 72.0 336.5 autoMR
51 90.6 107.5 123.3 autoMR
52 193.5 7.3 216.1 autoMR
53 276.7 62.0 314.3 autoMR
54 43.0 171.8 260.3 autoMR
55 164.1 177.3 30.7 autoMR
56 268.8 109.9 119.6 autoMR
57 21.7 165.1 262.0 autoMR
58 19.5 160.7 271.1 autoMR
59 243.2 12.3 169.2 autoMR
60 192.7 16.6 52.3 autoMR
61 141.6 18.6 104.9 autoMR
62 64.5 167.6 301.8 autoMR
63 93.9 112.4 150.1 autoMR
64 196.2 173.0 240.0 autoMR
65 134.0 3.0 269.1 autoMR
66 123.9 174.7 346.6 autoMR
67 23.8 166.9 253.6 autoMR
68 103.1 167.1 323.4 autoMR
69 66.2 4.5 170.0 autoMR
70 271.3 112.3 150.4 autoMR
71 96.8 166.4 322.3 autoMR
72 263.6 21.1 147.0 autoMR
73 59.7 5.5 349.8 autoMR
74 90.0 144.1 318.0 autoMR
75 274.7 92.0 315.5 autoMR
76 273.1 60.3 320.5 autoMR
77 116.8 108.7 155.2 autoMR
78 276.7 112.6 124.3 autoMR
79 317.0 177.1 190.0 autoMR
80 90.1 140.9 313.8 autoMR
81 8.6 159.9 256.0 autoMR
82 275.2 132.5 140.0 autoMR
83 246.6 81.3 349.9 autoMR
84 98.7 63.3 316.2 autoMR
85 236.1 89.9 354.6 autoMR
86 273.4 110.7 118.2 autoMR
87 78.6 78.4 329.1 autoMR
88 229.7 176.2 100.1 autoMR
89 264.1 109.0 120.9 autoMR
90 256.9 109.5 315.4 autoMR
91 10.5 161.1 252.7 autoMR
92 117.9 109.1 162.8 autoMR
93 245.4 84.2 354.4 autoMR
94 269.6 25.7 140.0 autoMR
95 240.6 85.6 356.7 autoMR
96 118.1 111.5 151.4 autoMR
97 286.2 99.8 151.1 autoMR
98 210.8 101.3 19.0 autoMR
99 273.0 94.9 319.6 autoMR
100 278.7 123.5 151.9 autoMR
101 235.8 87.0 359.1 autoMR
102 231.1 88.3 1.4 autoMR
103 91.2 137.5 318.9 autoMR
104 278.2 76.7 301.5 autoMR
105 182.6 167.7 246.4 autoMR
106 249.8 82.3 342.8 autoMR
107 242.5 80.3 357.0 autoMR
108 264.7 65.3 327.5 autoMR
109 293.6 5.7 299.7 autoMR
110 120.4 171.9 334.0 autoMR
111 84.0 101.0 133.1 autoMR
112 78.3 49.4 323.0 autoMR
113 255.4 10.1 341.3 autoMR
114 243.7 86.6 349.2 autoMR
SET #4 of 32 TRIAL #1 of 114
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4181
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.5365 (4.56)
Highest Score (Z-score): 36.5897 (3.95)
Lowest Score (Z-score): -0.579496 (-4.19)
Finding symmetry equivalents...
Done
1056 unique interpolated peaks in FTF
Storing points...
Done
1056 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 102 sites over 67.5% of top
102 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.573 0.468 0.986 36.7490 3.99
2 0.573 0.468 0.986 36.7356 3.99
3 0.134 0.023 0.653 36.4818 3.93
#SITES = 102: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.749045
2 36.735589
3 36.481778
4 35.569373
5 35.547588
6 35.335152
7 35.307563
8 35.149241
9 35.111891
10 35.064749
11 35.058219
12 34.970805
13 34.969035
14 34.895471
15 34.495600
16 34.482126
17 34.462705
18 34.408183
19 34.403994
20 34.352385
21 34.026870
22 33.753937
23 33.745696
24 33.652386
25 33.645170
26 33.622834
27 33.598258
28 33.525929
29 33.499853
30 33.467715
31 33.378970
32 33.371302
33 33.285128
34 33.252243
35 33.231348
36 33.203623
37 33.107754
38 33.097916
39 33.045563
40 32.793566
41 32.744386
42 32.641592
43 32.612079
44 32.583642
45 32.574489
46 32.557769
47 32.447732
48 32.441326
49 32.419072
50 32.395455
51 32.343017
52 32.232006
53 32.218931
54 32.154965
55 32.141300
56 32.091640
57 31.989996
58 31.983324
59 31.970227
60 31.920151
61 31.827451
62 31.808455
63 31.750525
64 31.719356
65 31.637327
66 31.636277
67 31.589632
68 31.588485
69 31.568978
70 31.543916
71 31.480545
72 31.477658
73 31.473834
74 31.396108
75 31.376637
76 31.363507
77 31.358289
78 31.353288
79 31.352830
80 31.332392
81 31.322864
82 31.254981
83 31.240331
84 31.236519
85 31.231729
86 31.223648
87 31.222274
88 31.213749
89 31.201043
90 31.183502
91 31.134919
92 31.106721
93 31.088813
94 31.065149
95 31.038966
96 31.036469
97 31.022636
98 31.013501
99 30.887475
100 30.875643
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #1 of 114
0% 100%
|==| DONE
Top 102 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #1 of 114
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.573 0.468 0.986 +27.79 3.99 0 2 36.74/ 36.75
2 3 0.134 0.023 0.653 +27.50 3.93 11 1 36.48/ 36.48
3 10 0.548 0.915 0.601 +26.62 3.62 14 2 35.06/ 35.06
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.789620 2
2 27.495270 1
3 26.621963 2
$$
SET #4 of 32 TRIAL #2 of 114
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.7423
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6146 (4.96)
Highest Score (Z-score): 40.4351 (4.80)
Lowest Score (Z-score): -3.56273 (-4.07)
Finding symmetry equivalents...
Done
838 unique interpolated peaks in FTF
Storing points...
Done
838 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.472 0.961 0.882 40.4664 4.81
2 0.462 0.959 0.874 39.9786 4.71
3 0.263 0.085 0.005 39.9747 4.71
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.466393
2 39.978588
3 39.974702
4 39.784467
5 37.617782
6 37.582795
7 37.112450
8 37.074928
9 36.855657
10 36.238077
11 35.393403
12 35.337993
13 34.863776
14 34.790829
15 34.684485
16 34.623678
17 34.598530
18 34.290407
19 34.066466
20 33.803323
21 33.787996
22 33.787621
23 33.696615
24 33.644903
25 33.636971
26 33.627695
27 33.623153
28 33.480873
29 33.459664
30 33.409110
31 33.221142
32 33.159192
33 32.860971
34 32.818488
35 32.737366
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #2 of 114
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #2 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.472 0.961 0.882 +31.36 4.81 0 3 40.47/ 40.47
2 3 0.263 0.085 0.005 +29.59 4.71 7 1 39.97/ 39.97
3 8 0.182 0.441 0.847 +27.93 4.13 9 3 37.07/ 37.11
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.360972 3
2 29.593154 1
3 27.927917 3
$$
SET #4 of 32 TRIAL #3 of 114
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6533
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0384 (4.70)
Highest Score (Z-score): 36.0755 (4.05)
Lowest Score (Z-score): -3.42206 (-4.35)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 103 sites over 67.5% of top
103 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.587 0.216 0.017 36.0958 4.05
2 0.085 0.483 0.007 35.7334 3.98
3 0.084 0.483 0.007 35.6977 3.97
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.095758
2 35.733382
3 35.697680
4 35.593592
5 34.573875
6 34.255629
7 34.206858
8 33.771918
9 33.762961
10 33.760375
11 33.724659
12 33.118402
13 33.114098
14 33.058067
15 32.999810
16 32.949810
17 32.946240
18 32.913393
19 32.835451
20 32.711134
21 32.496068
22 32.458739
23 32.434128
24 32.410816
25 32.399323
26 32.389593
27 32.383273
28 32.372568
29 32.224220
30 32.207489
31 32.154075
32 32.148795
33 32.119882
34 32.112200
35 32.076342
36 32.073284
37 32.065321
38 31.970203
39 31.968965
40 31.941556
41 31.918585
42 31.915462
43 31.910074
44 31.901855
45 31.893199
46 31.868442
47 31.865145
48 31.825637
49 31.787833
50 31.747426
51 31.609034
52 31.604453
53 31.579384
54 31.477482
55 31.464684
56 31.445840
57 31.430891
58 31.387954
59 31.379728
60 31.318447
61 31.286443
62 31.206134
63 31.173468
64 31.135744
65 31.125828
66 31.100827
67 31.048079
68 31.025438
69 30.909890
70 30.761624
71 30.757831
72 30.756560
73 30.742767
74 30.713773
75 30.711856
76 30.689338
77 30.683274
78 30.635930
79 30.632818
80 30.620092
81 30.614336
82 30.596426
83 30.537523
84 30.533516
85 30.461038
86 30.453319
87 30.447767
88 30.425262
89 30.292913
90 30.232467
91 30.199897
92 30.197160
93 30.159508
94 30.151679
95 30.056675
96 30.019098
97 29.997292
98 29.996425
99 29.961871
100 29.949118
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #3 of 114
0% 100%
|==| DONE
Top 103 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #3 of 114
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.587 0.216 0.017 +26.88 4.05 0 1 36.10/ 36.10
2 4 0.574 0.473 0.983 +26.11 3.95 6 1 35.59/ 35.59
3 6 0.424 0.235 0.847 +25.49 3.66 6 2 34.26/ 34.26
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.875419 1
2 26.110790 1
3 25.493473 2
$$
SET #4 of 32 TRIAL #4 of 114
----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2831
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.94 (4.79)
Highest Score (Z-score): 41.2432 (5.28)
Lowest Score (Z-score): -4.02036 (-4.17)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.464 0.098 0.038 41.4958 5.33
2 0.464 0.097 0.038 41.4682 5.33
3 0.189 0.836 0.010 36.5268 4.30
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.495762
2 41.468176
3 36.526850
4 36.505732
5 35.455904
6 35.405227
7 34.338041
8 34.322971
9 34.246215
10 33.797184
11 33.772278
12 33.768272
13 33.336050
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #4 of 114
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #4 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.464 0.098 0.038 +32.06 5.33 0 2 41.50/ 41.50
2 4 0.190 0.836 0.010 +27.72 4.29 5 2 36.51/ 36.53
3 6 0.567 0.003 0.144 +26.46 4.06 5 2 35.41/ 35.46
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.059680 2
2 27.722683 2
3 26.457362 2
$$
SET #4 of 32 TRIAL #5 of 114
----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2453
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6948 (4.56)
Highest Score (Z-score): 35.3771 (4.10)
Lowest Score (Z-score): -6.19751 (-5.03)
Finding symmetry equivalents...
Done
1044 unique interpolated peaks in FTF
Storing points...
Done
1044 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.875 0.982 0.569 35.5918 4.15
2 0.875 0.982 0.569 35.5660 4.14
3 0.457 0.096 0.040 35.1132 4.04
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.591833
2 35.566018
3 35.113152
4 34.902364
5 34.881129
6 34.714470
7 34.176729
8 33.769559
9 33.716968
10 33.684998
11 33.305092
12 33.203524
13 33.169532
14 32.882511
15 32.606216
16 32.590718
17 32.586041
18 32.585269
19 32.583512
20 32.556540
21 32.188929
22 32.155383
23 32.082113
24 31.893490
25 31.863889
26 31.832516
27 31.808381
28 31.804623
29 31.778669
30 31.753526
31 31.725902
32 31.704277
33 31.670978
34 31.622835
35 31.597188
36 31.354366
37 31.354247
38 31.341176
39 31.335851
40 31.330225
41 31.328265
42 31.214572
43 31.131916
44 31.120777
45 31.095190
46 31.093265
47 31.080204
48 31.052223
49 31.029944
50 30.992592
51 30.945933
52 30.930816
53 30.826508
54 30.800163
55 30.734458
56 30.730157
57 30.716451
58 30.681897
59 30.630850
60 30.619782
61 30.588652
62 30.554058
63 30.524457
64 30.497769
65 30.490093
66 30.449560
67 30.439594
68 30.429974
69 30.425660
70 30.425520
71 30.423670
72 30.403443
73 30.377152
74 30.312790
75 30.305477
76 30.121539
77 30.087177
78 30.084513
79 30.037837
80 29.973587
81 29.935936
82 29.855921
83 29.791226
84 29.787480
85 29.774527
86 29.715248
87 29.643802
88 29.611595
89 29.596508
90 29.575303
91 29.510872
92 29.464484
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #5 of 114
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #5 of 114
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.875 0.982 0.569 +27.58 4.15 0 2 35.59/ 35.59
2 3 0.457 0.096 0.040 +26.57 4.04 16 2 35.11/ 35.11
3 5 0.047 0.076 0.484 +26.29 3.99 4 2 34.88/ 34.90
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.579489 2
2 26.567378 2
3 26.286569 2
$$
SET #4 of 32 TRIAL #6 of 114
----------------------------
Search Euler = 332.7 8.4 79.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1063
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0686 (4.64)
Highest Score (Z-score): 39.0471 (4.95)
Lowest Score (Z-score): -4.40493 (-4.41)
Finding symmetry equivalents...
Done
1001 unique interpolated peaks in FTF
Storing points...
Done
1001 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.465 0.098 0.037 39.2334 4.99
2 0.465 0.097 0.037 39.1764 4.98
3 0.183 0.828 0.001 36.3640 4.37
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.233412
2 39.176415
3 36.364035
4 35.857566
5 34.728057
6 33.132855
7 33.080818
8 33.030026
9 33.022655
10 32.809365
11 32.623927
12 32.585980
13 32.555537
14 32.390853
15 32.380924
16 32.244377
17 32.027563
18 32.021468
19 31.971678
20 31.916184
21 31.892073
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #6 of 114
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #6 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.465 0.098 0.037 +30.17 4.99 0 2 39.23/ 39.23
2 3 0.183 0.828 0.001 +27.57 4.37 6 1 36.36/ 36.36
3 4 0.699 0.004 0.956 +26.56 4.26 6 1 35.86/ 35.86
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.166834 2
2 27.573431 1
3 26.560920 1
$$
SET #4 of 32 TRIAL #7 of 114
----------------------------
Search Euler = 275.2 115.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2504
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3868 (4.70)
Highest Score (Z-score): 35.9215 (4.15)
Lowest Score (Z-score): -5.14013 (-4.58)
Finding symmetry equivalents...
Done
918 unique interpolated peaks in FTF
Storing points...
Done
918 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.536 0.667 0.943 35.9680 4.16
2 0.537 0.945 0.954 34.7771 3.91
3 0.537 0.945 0.953 34.7687 3.91
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.968016
2 34.777093
3 34.768675
4 34.679168
5 34.593283
6 34.100188
7 33.997005
8 33.987113
9 33.971816
10 33.926514
11 33.837555
12 33.076901
13 33.032313
14 32.909636
15 32.847107
16 32.816502
17 32.696786
18 32.693684
19 32.550401
20 32.490367
21 32.486258
22 32.346643
23 32.338815
24 32.329553
25 32.314073
26 32.301765
27 32.218490
28 32.212917
29 32.173121
30 31.937463
31 31.870269
32 31.831626
33 31.705383
34 31.582463
35 31.515133
36 31.360822
37 31.351045
38 31.295088
39 31.282495
40 31.256866
41 31.235012
42 31.105144
43 31.071674
44 31.054665
45 31.054053
46 31.036465
47 30.994435
48 30.981800
49 30.978015
50 30.938176
51 30.911083
52 30.838469
53 30.651177
54 30.626312
55 30.484282
56 30.479629
57 30.316436
58 30.227856
59 30.219924
60 30.171282
61 30.116068
62 30.110499
63 30.103087
64 30.101065
65 30.099006
66 30.095616
67 30.073583
68 30.071599
69 30.042645
70 30.042066
71 30.028717
72 30.024204
73 30.009576
74 29.961637
75 29.946036
76 29.944039
77 29.926987
78 29.919156
79 29.909369
80 29.902942
81 29.886773
82 29.807006
83 29.699505
84 29.677694
85 29.671799
86 29.664154
87 29.652499
88 29.641924
89 29.637890
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #7 of 114
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #7 of 114
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.536 0.667 0.943 +26.66 4.16 0 1 35.97/ 35.97
2 7 0.287 0.113 0.958 +26.05 3.74 10 2 34.00/ 34.00
3 5 0.830 0.476 0.990 +25.78 3.87 9 1 34.59/ 34.59
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.662189 1
2 26.046907 2
3 25.775813 1
$$
SET #4 of 32 TRIAL #8 of 114
----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0355
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.9397 (4.61)
Highest Score (Z-score): 36.4538 (4.45)
Lowest Score (Z-score): -4.971 (-4.54)
Finding symmetry equivalents...
Done
951 unique interpolated peaks in FTF
Storing points...
Done
951 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.721 0.581 0.965 36.6034 4.49
2 0.502 0.964 0.206 34.8955 4.12
3 0.503 0.965 0.206 34.8653 4.11
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.603403
2 34.895475
3 34.865277
4 34.712045
5 34.703286
6 34.315698
7 33.610297
8 33.586728
9 33.517764
10 33.513549
11 32.515605
12 32.503976
13 32.481809
14 32.480424
15 32.479534
16 32.457236
17 32.393894
18 32.376962
19 32.288464
20 31.774295
21 31.687873
22 31.673475
23 31.457881
24 31.456868
25 31.453144
26 31.438934
27 31.402136
28 31.329841
29 31.311782
30 31.298774
31 31.272830
32 31.086547
33 31.086162
34 31.007633
35 30.924195
36 30.913111
37 30.904182
38 30.632405
39 30.562283
40 30.559523
41 30.320995
42 30.318990
43 30.306820
44 30.304318
45 30.066412
46 29.975416
47 29.968781
48 29.952726
49 29.943895
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #8 of 114
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #8 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.721 0.581 0.965 +28.01 4.49 0 1 36.60/ 36.60
2 2 0.502 0.964 0.206 +25.60 4.12 12 2 34.90/ 34.90
3 6 0.970 0.582 0.062 +25.52 3.99 6 1 34.32/ 34.32
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.014724 1
2 25.599072 2
3 25.523923 1
$$
SET #4 of 32 TRIAL #9 of 114
----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0321
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4153 (4.74)
Highest Score (Z-score): 39.6781 (5.12)
Lowest Score (Z-score): -6.77455 (-4.69)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 12 sites over 67.5% of top
12 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.468 0.104 0.041 39.8855 5.17
2 0.467 0.103 0.041 39.8338 5.16
3 0.170 0.843 0.012 35.3399 4.21
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.885486
2 39.833796
3 35.339878
4 34.537358
5 33.175231
6 33.153867
7 33.122964
8 32.722291
9 32.537551
10 32.502951
11 32.037264
12 32.035556
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #9 of 114
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #9 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.468 0.104 0.041 +30.68 5.17 0 2 39.89/ 39.89
2 3 0.170 0.843 0.012 +27.29 4.21 6 1 35.34/ 35.34
3 4 0.576 0.010 0.140 +25.65 4.04 5 1 34.54/ 34.54
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.677919 2
2 27.294229 1
3 25.648399 1
$$
SET #4 of 32 TRIAL #10 of 114
-----------------------------
Search Euler = 87.0 109.6 137.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2198
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3381 (4.88)
Highest Score (Z-score): 38.4622 (4.74)
Lowest Score (Z-score): -3.80498 (-3.92)
Finding symmetry equivalents...
Done
822 unique interpolated peaks in FTF
Storing points...
Done
822 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.261 0.088 0.002 38.6468 4.77
2 0.479 0.971 0.888 35.2759 4.08
3 0.479 0.972 0.887 35.2567 4.08
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.646839
2 35.275880
3 35.256726
4 34.537535
5 34.523196
6 34.365815
7 34.282744
8 34.272742
9 33.795395
10 33.257408
11 33.213123
12 33.201717
13 32.690132
14 32.686883
15 32.523296
16 32.470460
17 32.385588
18 32.336372
19 32.129651
20 32.118988
21 32.091095
22 32.085248
23 31.990629
24 31.961832
25 31.843265
26 31.843139
27 31.838529
28 31.714007
29 31.692333
30 31.614231
31 31.570796
32 31.561994
33 31.542427
34 31.530875
35 31.364694
36 31.265885
37 31.262027
38 31.230520
39 31.100830
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #10 of 114
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #10 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.261 0.088 0.002 +28.11 4.77 0 1 38.65/ 38.65
2 2 0.479 0.971 0.888 +26.58 4.08 7 3 35.28/ 35.28
3 4 0.699 0.070 0.579 +24.80 3.93 15 2 34.54/ 34.54
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.105371 1
2 26.577975 3
3 24.795640 2
$$
SET #4 of 32 TRIAL #11 of 114
-----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2586
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1879 (4.82)
Highest Score (Z-score): 36.4035 (4.40)
Lowest Score (Z-score): -5.66205 (-4.33)
Finding symmetry equivalents...
Done
939 unique interpolated peaks in FTF
Storing points...
Done
939 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.087 0.486 0.006 36.4774 4.42
2 0.086 0.485 0.005 36.4274 4.41
3 0.580 0.476 0.985 35.0869 4.13
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.477387
2 36.427440
3 35.086932
4 34.639908
5 33.257496
6 33.230665
7 33.083476
8 32.979902
9 32.944876
10 31.932442
11 31.917484
12 31.784965
13 31.763747
14 31.498494
15 31.309753
16 31.280681
17 31.263151
18 31.255629
19 31.186779
20 31.153374
21 31.152176
22 31.117366
23 30.948489
24 30.947761
25 30.908725
26 30.898548
27 30.761584
28 30.744605
29 30.689470
30 30.672839
31 30.637707
32 30.631543
33 30.613182
34 30.551827
35 30.520901
36 30.509575
37 30.507546
38 30.463095
39 30.442519
40 30.429661
41 30.390205
42 30.370198
43 30.322308
44 30.301499
45 30.295764
46 30.282850
47 30.279716
48 30.140320
49 30.119436
50 30.060198
51 30.040390
52 30.029310
53 30.017702
54 30.017499
55 29.960781
56 29.956872
57 29.901048
58 29.886529
59 29.860074
60 29.846795
61 29.830777
62 29.819668
63 29.819130
64 29.783146
65 29.740562
66 29.630892
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #11 of 114
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #11 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.086 0.485 0.005 +26.12 4.41 0 2 36.43/ 36.48
2 4 0.596 0.215 0.018 +25.57 4.04 9 1 34.64/ 34.64
3 3 0.580 0.476 0.985 +25.32 4.13 10 1 35.09/ 35.09
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.119639 2
2 25.569615 1
3 25.324780 1
$$
SET #4 of 32 TRIAL #12 of 114
-----------------------------
Search Euler = 272.3 15.5 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6355
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7105 (4.82)
Highest Score (Z-score): 38.5777 (4.96)
Lowest Score (Z-score): -8.14674 (-4.75)
Finding symmetry equivalents...
Done
1023 unique interpolated peaks in FTF
Storing points...
Done
1023 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.466 0.099 0.041 38.8086 5.00
2 0.466 0.098 0.041 38.7720 5.00
3 0.731 0.032 0.663 34.4371 4.10
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.808556
2 38.771982
3 34.437100
4 34.002097
5 33.716954
6 33.714115
7 33.375828
8 32.674803
9 32.672183
10 32.614770
11 32.581166
12 32.530244
13 32.079981
14 31.941773
15 31.732265
16 31.723444
17 31.045739
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #12 of 114
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #12 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.466 0.099 0.041 +29.14 5.00 0 2 38.81/ 38.81
2 4 0.197 0.852 0.021 +25.61 4.01 5 2 34.00/ 34.00
3 6 0.565 0.000 0.143 +24.86 3.95 5 1 33.71/ 33.71
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.142201 2
2 25.610852 2
3 24.857048 1
$$
SET #4 of 32 TRIAL #13 of 114
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5735
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3818 (4.50)
Highest Score (Z-score): 36.1525 (4.62)
Lowest Score (Z-score): -4.23947 (-4.36)
Finding symmetry equivalents...
Done
1021 unique interpolated peaks in FTF
Storing points...
Done
1021 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.723 0.582 0.962 36.2802 4.64
2 0.938 0.632 0.996 33.2219 3.96
3 0.937 0.633 0.997 33.1774 3.95
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.280163
2 33.221864
3 33.177450
4 32.898324
5 32.853637
6 32.545695
7 32.541902
8 32.499755
9 32.287061
10 32.124586
11 32.004753
12 31.994515
13 31.986373
14 31.551988
15 30.929475
16 30.918377
17 30.866132
18 30.699354
19 30.646549
20 30.637452
21 30.508333
22 30.307166
23 30.303098
24 30.270681
25 30.186916
26 30.073609
27 30.069191
28 30.054042
29 29.942284
30 29.930686
31 29.837789
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #13 of 114
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #13 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.723 0.582 0.962 +27.94 4.64 0 1 36.28/ 36.28
2 4 0.781 0.084 0.482 +24.70 3.89 15 2 32.90/ 32.90
3 6 0.002 0.858 0.031 +24.01 3.81 6 2 32.55/ 32.55
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.942241 1
2 24.704313 2
3 24.014147 2
$$
SET #4 of 32 TRIAL #14 of 114
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1693
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2609 (4.97)
Highest Score (Z-score): 36.3567 (4.44)
Lowest Score (Z-score): -4.82789 (-3.84)
Finding symmetry equivalents...
Done
839 unique interpolated peaks in FTF
Storing points...
Done
839 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.488 0.966 0.882 36.5253 4.48
2 0.521 0.118 0.952 35.2976 4.23
3 0.769 0.981 0.681 35.2960 4.23
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.525336
2 35.297574
3 35.296027
4 35.241661
5 34.467168
6 34.461271
7 33.862886
8 33.816768
9 33.766649
10 33.723503
11 33.388483
12 33.373259
13 33.288537
14 33.270224
15 32.635167
16 31.767771
17 31.627689
18 31.583050
19 31.398684
20 31.356239
21 31.234569
22 30.592923
23 30.501766
24 30.425585
25 30.350562
26 30.334220
27 29.947450
28 29.901638
29 29.811255
30 29.772688
31 29.762520
32 29.651877
33 29.581549
34 29.485178
35 29.388850
36 29.355671
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #14 of 114
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #14 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.488 0.966 0.882 +27.89 4.48 0 1 36.53/ 36.53
2 3 0.769 0.981 0.681 +25.47 4.23 8 1 35.30/ 35.30
3 2 0.521 0.118 0.952 +25.42 4.23 3 2 35.30/ 35.30
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.891070 1
2 25.474893 1
3 25.419414 2
$$
SET #4 of 32 TRIAL #15 of 114
-----------------------------
Search Euler = 272.4 115.1 146.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8448
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.2495 (4.69)
Highest Score (Z-score): 40.818 (5.45)
Lowest Score (Z-score): -5.32647 (-4.39)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 5 sites over 67.5% of top
5 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.510 0.021 0.945 40.9062 5.47
2 0.219 0.567 0.181 34.4200 4.09
3 0.219 0.567 0.181 34.4187 4.09
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.906200
2 34.420032
3 34.418668
4 33.212445
5 33.063255
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #15 of 114
0% 100%
|==| DONE
Top 5 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #15 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.510 0.021 0.945 +31.32 5.47 0 1 40.91/ 40.91
2 2 0.219 0.567 0.181 +25.85 4.09 12 2 34.42/ 34.42
3 4 0.541 0.664 0.946 +23.35 3.83 8 1 33.21/ 33.21
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.319821 1
2 25.853366 2
3 23.346574 1
$$
SET #4 of 32 TRIAL #16 of 114
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0995
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9419 (4.78)
Highest Score (Z-score): 34.8947 (4.17)
Lowest Score (Z-score): -6.40124 (-4.47)
Finding symmetry equivalents...
Done
900 unique interpolated peaks in FTF
Storing points...
Done
900 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.521 0.938 0.953 34.9438 4.18
2 0.237 0.218 0.984 34.9287 4.18
3 0.820 0.470 0.992 34.2320 4.04
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.943820
2 34.928720
3 34.232011
4 34.191026
5 33.162982
6 33.133704
7 33.127207
8 33.114499
9 32.684605
10 32.569512
11 32.551943
12 32.324728
13 32.311965
14 31.985585
15 31.801093
16 31.784485
17 31.567714
18 31.545634
19 31.518191
20 31.488990
21 31.445794
22 31.343048
23 31.327077
24 31.299677
25 31.267009
26 31.247073
27 31.039691
28 30.985096
29 30.785727
30 30.723692
31 30.601940
32 30.225922
33 30.183308
34 29.841164
35 29.758773
36 29.697381
37 29.642651
38 29.637585
39 29.633245
40 29.479889
41 29.417182
42 29.405456
43 29.403542
44 29.382922
45 29.370077
46 29.367012
47 29.337166
48 29.168893
49 29.126514
50 29.063923
51 29.039725
52 28.989257
53 28.927716
54 28.915879
55 28.855568
56 28.836440
57 28.824127
58 28.761656
59 28.742232
60 28.692589
61 28.659226
62 28.637569
63 28.551279
64 28.527520
65 28.509068
66 28.477248
67 28.455473
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #16 of 114
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #16 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.820 0.470 0.992 +25.98 4.04 0 1 34.23/ 34.23
2 2 0.237 0.218 0.984 +25.79 4.18 11 1 34.93/ 34.93
3 4 0.969 0.749 0.800 +25.27 4.03 8 1 34.19/ 34.19
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.983663 1
2 25.785874 1
3 25.265300 1
$$
SET #4 of 32 TRIAL #17 of 114
-----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.221
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7181 (5.11)
Highest Score (Z-score): 36.3272 (4.43)
Lowest Score (Z-score): -6.84337 (-4.03)
Finding symmetry equivalents...
Done
816 unique interpolated peaks in FTF
Storing points...
Done
816 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.470 0.951 0.875 36.5350 4.47
2 0.470 0.951 0.876 36.5332 4.47
3 0.485 0.957 0.890 35.6457 4.29
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.535039
2 36.533211
3 35.645653
4 35.424815
5 35.413581
6 35.283388
7 35.055589
8 34.957653
9 34.850847
10 34.813428
11 34.716029
12 34.677302
13 34.281726
14 33.947605
15 33.675164
16 33.632073
17 33.598401
18 32.859276
19 32.272254
20 32.174873
21 32.116463
22 31.635557
23 31.553284
24 31.496210
25 31.496098
26 31.480741
27 31.232315
28 31.056843
29 31.044522
30 31.044271
31 31.009475
32 31.005933
33 30.963694
34 30.443879
35 30.408497
36 30.117074
37 30.093136
38 30.059640
39 30.058348
40 30.056490
41 29.958390
42 29.918898
43 29.871432
44 29.800044
45 29.762815
46 29.586244
47 29.573598
48 29.545278
49 29.524393
50 29.312276
51 29.300250
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #17 of 114
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #17 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.470 0.951 0.876 +27.13 4.47 0 3 36.53/ 36.54
2 4 0.493 0.297 0.991 +26.12 4.25 7 2 35.42/ 35.42
3 10 0.389 0.051 0.098 +25.40 4.13 7 3 34.81/ 34.85
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.131113 3
2 26.124737 2
3 25.395353 3
$$
SET #4 of 32 TRIAL #18 of 114
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6484
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2848 (4.79)
Highest Score (Z-score): 37.0939 (4.76)
Lowest Score (Z-score): -5.16953 (-4.06)
Finding symmetry equivalents...
Done
1022 unique interpolated peaks in FTF
Storing points...
Done
1022 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.466 0.090 0.034 37.2156 4.79
2 0.191 0.822 0.008 35.3777 4.40
3 0.191 0.822 0.008 35.3613 4.40
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.215591
2 35.377718
3 35.361317
4 34.092518
5 34.069820
6 33.162461
7 33.157444
8 32.282045
9 32.087485
10 32.083589
11 30.800279
12 30.774613
13 30.369844
14 30.050944
15 30.012236
16 29.950109
17 29.848164
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #18 of 114
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #18 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.466 0.090 0.034 +27.69 4.79 0 1 37.22/ 37.22
2 2 0.191 0.822 0.008 +25.70 4.40 6 2 35.38/ 35.38
3 4 0.694 0.006 0.961 +24.41 4.13 6 3 34.09/ 34.09
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.690901 1
2 25.698864 2
3 24.414463 3
$$
SET #4 of 32 TRIAL #19 of 114
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4324
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4352 (4.92)
Highest Score (Z-score): 39.6376 (5.12)
Lowest Score (Z-score): -4.93191 (-3.94)
Finding symmetry equivalents...
Done
1053 unique interpolated peaks in FTF
Storing points...
Done
1053 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.823 0.975 0.541 39.6787 5.13
2 0.748 0.037 0.430 36.7599 4.54
3 0.747 0.036 0.429 36.7296 4.53
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.678718
2 36.759883
3 36.729593
4 35.791620
5 34.260534
6 34.250235
7 34.238549
8 33.850258
9 33.550939
10 32.980946
11 32.962193
12 32.767703
13 32.735313
14 32.570066
15 32.500012
16 32.393621
17 32.388501
18 32.246100
19 32.034515
20 31.936607
21 31.915775
22 31.840231
23 31.797232
24 31.722909
25 31.684892
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #19 of 114
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #19 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.823 0.975 0.541 +28.08 5.13 0 1 39.68/ 39.68
2 3 0.747 0.036 0.429 +27.13 4.53 4 2 36.73/ 36.76
3 4 0.780 0.112 0.858 +26.00 4.34 9 1 35.79/ 35.79
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.082911 1
2 27.131988 2
3 25.996393 1
$$
SET #4 of 32 TRIAL #20 of 114
-----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1495
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7954 (4.75)
Highest Score (Z-score): 38.5948 (5.01)
Lowest Score (Z-score): -6.07025 (-4.39)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.077 0.067 0.050 38.7801 5.04
2 0.079 0.068 0.050 38.7792 5.04
3 0.061 0.054 0.047 37.9627 4.87
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.780132
2 38.779239
3 37.962704
4 33.746772
5 33.277730
6 33.263378
7 33.156424
8 32.863315
9 32.852101
10 31.825069
11 31.783233
12 31.634637
13 31.603655
14 31.375769
15 31.359444
16 31.352332
17 31.283079
18 31.238935
19 31.223415
20 31.082861
21 31.080251
22 31.057890
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #20 of 114
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #20 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.079 0.068 0.050 +28.77 5.04 0 3 38.78/ 38.78
2 4 0.636 0.346 0.939 +24.56 3.99 11 2 33.75/ 33.75
3 6 0.311 0.810 0.936 +23.53 3.88 9 1 33.26/ 33.26
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.772831 3
2 24.555078 2
3 23.526322 1
$$
SET #4 of 32 TRIAL #21 of 114
-----------------------------
Search Euler = 303.2 17.1 120.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8591
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8065 (4.64)
Highest Score (Z-score): 35.1739 (4.39)
Lowest Score (Z-score): -8.11082 (-4.94)
Finding symmetry equivalents...
Done
998 unique interpolated peaks in FTF
Storing points...
Done
998 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.163 0.853 0.014 35.2572 4.41
2 0.593 0.012 0.133 33.0019 3.92
3 0.592 0.012 0.133 32.9286 3.90
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.257158
2 33.001856
3 32.928623
4 32.364902
5 31.997175
6 31.981868
7 31.925229
8 31.884648
9 31.583659
10 31.338220
11 31.321759
12 31.225501
13 31.216887
14 31.027331
15 30.944946
16 30.940073
17 30.884495
18 30.749420
19 30.702001
20 30.698229
21 30.658163
22 30.641313
23 30.584722
24 30.572051
25 30.524260
26 30.328394
27 30.313120
28 30.288452
29 30.287083
30 30.270742
31 30.244413
32 30.194177
33 30.072281
34 30.024312
35 30.009016
36 29.792242
37 29.789886
38 29.782572
39 29.780550
40 29.773974
41 29.754841
42 29.750056
43 29.657549
44 29.552132
45 29.540613
46 29.523415
47 29.274279
48 29.232208
49 29.220147
50 29.172090
51 29.162969
52 29.132144
53 29.111716
54 29.053633
55 28.953703
56 28.942269
57 28.908320
58 28.837059
59 28.836000
60 28.736260
61 28.735327
62 28.728541
63 28.715744
64 28.694335
65 28.654651
66 28.633475
67 28.619051
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #21 of 114
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #21 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.163 0.853 0.014 +26.72 4.41 0 1 35.26/ 35.26
2 3 0.592 0.012 0.133 +24.51 3.90 8 2 32.93/ 33.00
3 6 0.908 0.400 0.901 +23.95 3.70 8 2 31.98/ 32.00
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.722285 1
2 24.513256 2
3 23.953052 2
$$
SET #4 of 32 TRIAL #22 of 114
-----------------------------
Search Euler = 341.4 14.4 78.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8065
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8835 (4.55)
Highest Score (Z-score): 36.4485 (4.74)
Lowest Score (Z-score): -5.92702 (-4.57)
Finding symmetry equivalents...
Done
1032 unique interpolated peaks in FTF
Storing points...
Done
1032 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.037 0.068 0.482 36.4769 4.75
2 0.016 0.056 0.474 35.6265 4.56
3 0.876 0.984 0.570 35.0274 4.43
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.476934
2 35.626548
3 35.027364
4 33.243514
5 33.210017
6 32.956379
7 32.920453
8 32.516003
9 32.500875
10 31.518085
11 31.518023
12 31.360102
13 30.694473
14 30.686251
15 30.657440
16 30.623300
17 30.620638
18 30.580616
19 30.524893
20 30.495193
21 30.489698
22 30.466756
23 30.460714
24 30.369392
25 30.362886
26 30.321740
27 30.216205
28 30.201680
29 30.173741
30 30.152907
31 30.058610
32 30.027282
33 30.005375
34 29.928731
35 29.916716
36 29.897180
37 29.872612
38 29.869049
39 29.791535
40 29.715128
41 29.663126
42 29.641305
43 29.632837
44 29.631283
45 29.597974
46 29.531935
47 29.528556
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #22 of 114
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #22 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.037 0.068 0.482 +28.40 4.75 0 2 36.48/ 36.48
2 3 0.876 0.984 0.570 +27.35 4.43 4 1 35.03/ 35.03
3 6 0.596 0.727 0.099 +25.09 3.97 11 2 32.96/ 32.96
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.401919 2
2 27.351817 1
3 25.093973 2
$$
SET #4 of 32 TRIAL #23 of 114
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5955
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1473 (4.58)
Highest Score (Z-score): 34.4955 (4.22)
Lowest Score (Z-score): -5.93529 (-4.60)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.721 0.579 0.966 34.5290 4.23
2 0.721 0.579 0.967 34.5218 4.23
3 0.242 0.242 0.054 34.3544 4.19
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.529004
2 34.521810
3 34.354418
4 34.352497
5 33.859706
6 33.730168
7 33.704562
8 32.545527
9 32.086973
10 31.983807
11 31.774087
12 31.472041
13 31.439103
14 31.309693
15 31.213923
16 31.084170
17 31.083743
18 30.925397
19 30.658676
20 30.652899
21 30.239836
22 30.226225
23 30.211226
24 30.135590
25 30.120296
26 29.959020
27 29.933752
28 29.847629
29 29.694668
30 29.601968
31 29.577690
32 29.486941
33 29.439723
34 29.383817
35 29.344192
36 29.327692
37 29.317233
38 29.231485
39 29.217372
40 28.974634
41 28.964946
42 28.947823
43 28.915630
44 28.902878
45 28.886480
46 28.876484
47 28.865927
48 28.843182
49 28.821438
50 28.821091
51 28.817938
52 28.795070
53 28.793024
54 28.788650
55 28.716445
56 28.706215
57 28.704148
58 28.691841
59 28.645877
60 28.600493
61 28.540268
62 28.509235
63 28.497716
64 28.457185
65 28.435470
66 28.433804
67 28.412621
68 28.392756
69 28.370383
70 28.299148
71 28.277491
72 28.276709
73 28.268641
74 28.251789
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #23 of 114
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #23 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.721 0.579 0.967 +25.69 4.23 0 2 34.52/ 34.53
2 4 0.242 0.242 0.054 +24.14 4.19 10 2 34.35/ 34.35
3 6 0.939 0.637 0.998 +24.02 4.05 4 2 33.73/ 33.73
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.690322 2
2 24.137351 2
3 24.023733 2
$$
SET #4 of 32 TRIAL #24 of 114
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6074
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2066 (4.82)
Highest Score (Z-score): 38.7855 (5.10)
Lowest Score (Z-score): -11.9069 (-5.42)
Finding symmetry equivalents...
Done
1088 unique interpolated peaks in FTF
Storing points...
Done
1088 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 9 sites over 67.5% of top
9 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.282 0.090 0.004 38.9027 5.13
2 0.551 0.930 0.994 38.3353 5.01
3 0.295 0.095 0.013 38.2413 4.99
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.902733
2 38.335306
3 38.241317
4 35.250822
5 33.147063
6 31.657338
7 31.401128
8 31.271824
9 31.235641
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #24 of 114
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #24 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.282 0.090 0.004 +29.73 5.13 0 2 38.90/ 38.90
2 2 0.551 0.930 0.994 +29.19 5.01 8 1 38.34/ 38.34
3 4 0.282 0.402 0.979 +25.99 4.37 7 1 35.25/ 35.25
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.729174 2
2 29.188728 1
3 25.990929 1
$$
SET #4 of 32 TRIAL #25 of 114
-----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1545
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5292 (4.72)
Highest Score (Z-score): 33.9725 (4.12)
Lowest Score (Z-score): -8.5208 (-4.88)
Finding symmetry equivalents...
Done
1041 unique interpolated peaks in FTF
Storing points...
Done
1041 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 84 sites over 67.5% of top
84 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.625 0.340 0.935 34.1259 4.15
2 0.626 0.341 0.935 34.1115 4.15
3 0.644 0.356 0.938 33.2645 3.97
#SITES = 84: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.125945
2 34.111495
3 33.264454
4 32.432871
5 32.057585
6 32.000875
7 31.999050
8 31.875516
9 31.783941
10 31.739824
11 31.575352
12 31.569478
13 31.516940
14 31.367849
15 31.367559
16 31.283599
17 31.086908
18 31.000715
19 30.984014
20 30.852819
21 30.835291
22 30.829591
23 30.724980
24 30.626862
25 30.587554
26 30.567067
27 30.558714
28 30.522910
29 30.477576
30 30.184502
31 30.161279
32 30.123496
33 30.101527
34 30.067439
35 30.058876
36 30.048038
37 29.898879
38 29.808303
39 29.787505
40 29.736203
41 29.718672
42 29.716360
43 29.681556
44 29.660369
45 29.584624
46 29.523342
47 29.481119
48 29.424263
49 29.371199
50 29.307091
51 29.292397
52 29.189874
53 29.040341
54 29.011535
55 29.010239
56 28.999785
57 28.992644
58 28.966097
59 28.963203
60 28.959278
61 28.792501
62 28.775437
63 28.687489
64 28.648106
65 28.598847
66 28.576372
67 28.557495
68 28.486261
69 28.427322
70 28.306234
71 28.260574
72 28.239250
73 28.177015
74 28.139047
75 28.015617
76 27.981966
77 27.973931
78 27.962825
79 27.954476
80 27.943180
81 27.908013
82 27.840101
83 27.839981
84 27.787100
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #25 of 114
0% 100%
|==| DONE
Top 84 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #25 of 114
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.625 0.340 0.935 +25.29 4.15 0 3 34.13/ 34.13
2 5 0.889 0.385 0.257 +23.04 3.71 9 1 32.06/ 32.06
3 4 0.059 0.170 0.579 +22.73 3.79 13 1 32.43/ 32.43
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.286949 3
2 23.044241 1
3 22.731908 1
$$
SET #4 of 32 TRIAL #26 of 114
-----------------------------
Search Euler = 90.8 117.9 142.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7687
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8994 (4.91)
Highest Score (Z-score): 35.5431 (4.41)
Lowest Score (Z-score): -5.81322 (-4.01)
Finding symmetry equivalents...
Done
800 unique interpolated peaks in FTF
Storing points...
Done
800 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.251 0.083 1.000 35.6032 4.42
2 0.239 0.073 0.994 35.0860 4.31
3 0.232 0.812 0.915 33.7757 4.05
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.603240
2 35.086032
3 33.775670
4 32.737541
5 32.721274
6 32.699918
7 32.562316
8 32.546105
9 32.506417
10 32.206890
11 31.913757
12 31.712903
13 31.434239
14 31.034960
15 30.897679
16 30.888038
17 30.887668
18 30.884371
19 30.809574
20 30.727018
21 30.698019
22 30.398370
23 30.394820
24 30.255134
25 30.252196
26 30.034234
27 29.925636
28 29.925319
29 29.923744
30 29.895143
31 29.887245
32 29.830678
33 29.780720
34 29.729104
35 29.596715
36 29.595359
37 29.576197
38 29.572510
39 29.479609
40 29.291620
41 29.217760
42 29.213672
43 29.175684
44 29.110539
45 29.079524
46 29.023108
47 28.985912
48 28.980667
49 28.970134
50 28.961510
51 28.956885
52 28.867317
53 28.826860
54 28.811676
55 28.708100
56 28.699654
57 28.651105
58 28.632115
59 28.574925
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #26 of 114
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #26 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.232 0.812 0.915 +25.64 4.05 0 1 33.78/ 33.78
2 1 0.251 0.083 1.000 +25.52 4.42 5 2 35.60/ 35.60
3 12 0.496 0.305 0.007 +23.58 3.63 9 1 31.71/ 31.71
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.636497 1
2 25.524636 2
3 23.575609 1
$$
SET #4 of 32 TRIAL #27 of 114
-----------------------------
Search Euler = 103.9 69.9 135.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1601
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0902 (4.54)
Highest Score (Z-score): 39.0173 (5.27)
Lowest Score (Z-score): -8.00189 (-5.08)
Finding symmetry equivalents...
Done
1253 unique interpolated peaks in FTF
Storing points...
Done
1253 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.503 0.926 0.906 39.1119 5.29
2 0.590 0.552 0.989 37.6194 4.96
3 0.547 0.921 0.986 36.7182 4.76
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.111942
2 37.619439
3 36.718250
4 36.700493
5 33.431789
6 32.412779
7 32.133062
8 32.096675
9 32.081210
10 32.074590
11 31.852757
12 31.840281
13 31.826181
14 31.460270
15 31.454439
16 31.421738
17 31.384024
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #27 of 114
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #27 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.503 0.926 0.906 +30.75 5.29 0 1 39.11/ 39.11
2 2 0.590 0.552 0.989 +28.63 4.96 9 1 37.62/ 37.62
3 3 0.547 0.921 0.986 +27.18 4.76 2 2 36.72/ 36.72
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.746521 1
2 28.633168 1
3 27.183018 2
$$
SET #4 of 32 TRIAL #28 of 114
-----------------------------
Search Euler = 323.3 23.0 105.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4539
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5671 (4.59)
Highest Score (Z-score): 33.0427 (4.02)
Lowest Score (Z-score): -5.04415 (-4.27)
Finding symmetry equivalents...
Done
954 unique interpolated peaks in FTF
Storing points...
Done
954 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.262 0.814 0.500 33.1266 4.04
2 0.904 0.419 0.895 33.0694 4.03
3 0.904 0.420 0.896 33.0437 4.02
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.126620
2 33.069363
3 33.043684
4 32.567298
5 31.399755
6 31.255699
7 31.128476
8 31.111308
9 30.978179
10 30.929851
11 30.871409
12 30.766445
13 30.749774
14 30.671554
15 30.312987
16 30.298729
17 30.291396
18 30.266431
19 30.245339
20 30.224220
21 30.194837
22 30.172906
23 29.910821
24 29.814455
25 29.786426
26 29.685992
27 29.589686
28 29.414440
29 29.397872
30 29.395688
31 29.379272
32 29.344908
33 29.313642
34 29.218668
35 29.198121
36 29.011809
37 29.004037
38 28.977936
39 28.934859
40 28.934399
41 28.876443
42 28.793826
43 28.762359
44 28.732164
45 28.690540
46 28.654631
47 28.624002
48 28.602548
49 28.527288
50 28.278070
51 28.254145
52 28.185325
53 28.163969
54 28.044795
55 28.017653
56 27.980144
57 27.847477
58 27.809139
59 27.770164
60 27.745165
61 27.731922
62 27.707500
63 27.680261
64 27.679838
65 27.673449
66 27.616895
67 27.568752
68 27.545867
69 27.519733
70 27.515917
71 27.505102
72 27.499358
73 27.472680
74 27.468358
75 27.448892
76 27.413701
77 27.408894
78 27.289751
79 27.279503
80 27.244483
81 27.239814
82 27.229575
83 27.162379
84 27.132070
85 27.113993
86 27.104390
87 27.096107
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #28 of 114
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #28 of 114
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.262 0.814 0.500 +24.35 4.04 0 1 33.13/ 33.13
2 3 0.904 0.420 0.896 +24.23 4.02 14 3 33.04/ 33.07
3 6 0.082 0.365 0.009 +23.91 3.63 13 1 31.26/ 31.26
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.351858 1
2 24.232371 3
3 23.910970 1
$$
SET #4 of 32 TRIAL #29 of 114
-----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3089
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2814 (4.64)
Highest Score (Z-score): 34.4037 (4.33)
Lowest Score (Z-score): -4.55659 (-4.06)
Finding symmetry equivalents...
Done
1041 unique interpolated peaks in FTF
Storing points...
Done
1041 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.513 0.964 0.212 34.4888 4.35
2 0.203 0.088 0.127 34.3382 4.32
3 0.204 0.088 0.127 34.3198 4.32
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.488841
2 34.338216
3 34.319820
4 33.787639
5 33.765692
6 32.230827
7 32.228570
8 31.693795
9 31.690705
10 31.638198
11 31.624272
12 31.406214
13 30.972613
14 30.957624
15 30.942327
16 30.746488
17 30.479122
18 30.328144
19 30.277709
20 30.040314
21 29.982712
22 29.559176
23 29.544236
24 29.490601
25 29.487937
26 29.415766
27 29.214189
28 29.205030
29 29.072043
30 28.912853
31 28.899700
32 28.748073
33 28.725675
34 28.614907
35 28.485661
36 28.368080
37 28.365948
38 28.318365
39 28.310718
40 28.299342
41 28.294952
42 28.288209
43 28.274991
44 28.239233
45 28.236494
46 28.094802
47 28.070424
48 28.066853
49 28.056798
50 28.021374
51 27.982145
52 27.952312
53 27.946577
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #29 of 114
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #29 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.019 0.856 0.019 +25.71 4.20 0 2 33.79/ 33.79
2 1 0.513 0.964 0.212 +25.44 4.35 10 1 34.49/ 34.49
3 8 0.707 0.873 0.152 +23.63 3.75 8 3 31.69/ 31.69
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.705493 2
2 25.440157 1
3 23.631412 3
$$
SET #4 of 32 TRIAL #30 of 114
-----------------------------
Search Euler = 125.9 5.9 112.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4214
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8235 (4.88)
Highest Score (Z-score): 39.0836 (5.17)
Lowest Score (Z-score): -8.46225 (-4.56)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.069 0.064 0.049 39.2865 5.21
2 0.412 0.012 0.514 32.5773 3.84
3 0.645 0.346 0.943 32.4434 3.81
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.286550
2 32.577311
3 32.443445
4 32.391025
5 32.382656
6 31.770555
7 31.584861
8 31.536937
9 31.432886
10 31.401331
11 31.285292
12 31.277340
13 31.042909
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #30 of 114
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #30 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.069 0.064 0.049 +29.14 5.21 0 1 39.29/ 39.29
2 3 0.645 0.346 0.943 +22.81 3.81 11 3 32.44/ 32.44
3 5 0.310 0.797 0.934 +22.50 3.80 9 1 32.38/ 32.38
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.144720 1
2 22.811259 3
3 22.496563 1
$$
SET #4 of 32 TRIAL #31 of 114
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8301
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0518 (4.86)
Highest Score (Z-score): 38.0385 (4.93)
Lowest Score (Z-score): -4.98415 (-3.92)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.822 0.962 0.538 38.1154 4.95
2 0.745 0.031 0.427 35.9325 4.50
3 0.744 0.030 0.427 35.9219 4.50
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.115387
2 35.932473
3 35.921911
4 35.698539
5 35.682823
6 35.146232
7 35.106019
8 33.370030
9 33.231338
10 32.790690
11 32.231816
12 31.979779
13 31.680032
14 31.399650
15 31.370760
16 31.354722
17 31.300362
18 31.299989
19 31.184052
20 31.155878
21 30.996560
22 30.931311
23 30.886474
24 30.860208
25 30.852310
26 30.816130
27 30.734137
28 30.680745
29 30.668809
30 30.515126
31 30.470385
32 30.343264
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #31 of 114
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #31 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.822 0.962 0.538 +27.05 4.95 0 1 38.12/ 38.12
2 3 0.744 0.030 0.427 +26.23 4.50 4 2 35.92/ 35.93
3 4 0.779 0.100 0.862 +25.89 4.45 9 2 35.70/ 35.70
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.054749 1
2 26.233922 2
3 25.893525 2
$$
SET #4 of 32 TRIAL #32 of 114
-----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6967
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3184 (4.86)
Highest Score (Z-score): 37.7486 (4.82)
Lowest Score (Z-score): -6.83007 (-4.35)
Finding symmetry equivalents...
Done
1134 unique interpolated peaks in FTF
Storing points...
Done
1134 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.504 0.927 0.903 37.8422 4.84
2 0.547 0.926 0.990 36.1747 4.50
3 0.588 0.548 0.988 36.1740 4.50
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.842151
2 36.174677
3 36.173998
4 35.486107
5 35.431629
6 35.299401
7 34.447487
8 33.479200
9 33.435802
10 32.835714
11 32.509755
12 32.473417
13 31.840521
14 31.654460
15 31.408489
16 30.742492
17 30.742128
18 30.739568
19 30.714732
20 30.708003
21 30.664106
22 30.597111
23 30.588908
24 30.570029
25 30.555772
26 30.548387
27 30.544759
28 30.529694
29 30.199915
30 30.199151
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #32 of 114
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #32 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.504 0.927 0.903 +28.89 4.84 0 1 37.84/ 37.84
2 3 0.588 0.548 0.988 +26.55 4.50 10 1 36.17/ 36.17
3 2 0.547 0.926 0.990 +25.76 4.50 2 1 36.17/ 36.17
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.889101 1
2 26.546723 1
3 25.759328 1
$$
SET #4 of 32 TRIAL #33 of 114
-----------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1751
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.106 (4.70)
Highest Score (Z-score): 35.6858 (4.59)
Lowest Score (Z-score): -6.89333 (-4.46)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.507 0.967 0.213 35.8442 4.62
2 0.507 0.968 0.213 35.8087 4.61
3 0.207 0.094 0.144 34.5121 4.34
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.844188
2 35.808674
3 34.512139
4 34.494273
5 33.106160
6 32.337662
7 32.291942
8 31.899754
9 31.850445
10 31.828007
11 31.487818
12 31.370636
13 31.316519
14 31.191339
15 31.166418
16 30.917421
17 30.626665
18 30.482027
19 30.382910
20 30.007490
21 29.830365
22 29.800152
23 29.595939
24 29.589620
25 29.583852
26 29.522072
27 29.520920
28 29.511630
29 29.489812
30 29.453906
31 29.390003
32 29.297307
33 29.202031
34 29.153366
35 29.137141
36 29.122088
37 28.902960
38 28.891384
39 28.826417
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #33 of 114
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #33 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.507 0.967 0.213 +26.41 4.62 0 2 35.84/ 35.84
2 3 0.207 0.094 0.144 +24.86 4.34 8 2 34.51/ 34.51
3 5 0.680 0.789 0.891 +23.31 4.04 10 1 33.11/ 33.11
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.411553 2
2 24.859491 2
3 23.314143 1
$$
SET #4 of 32 TRIAL #34 of 114
-----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4196
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.202 (4.69)
Highest Score (Z-score): 35.2837 (4.50)
Lowest Score (Z-score): -4.03888 (-3.89)
Finding symmetry equivalents...
Done
998 unique interpolated peaks in FTF
Storing points...
Done
998 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.508 0.958 0.213 35.3455 4.51
2 0.213 0.094 0.127 33.9827 4.22
3 0.672 0.793 0.896 32.8549 3.98
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.345533
2 33.982693
3 32.854901
4 32.721452
5 32.716433
6 31.233056
7 30.484314
8 30.470067
9 30.328181
10 30.305161
11 30.277449
12 30.014727
13 30.004978
14 29.955006
15 29.810462
16 29.800405
17 29.800063
18 29.724620
19 29.419886
20 29.339727
21 29.218684
22 29.115552
23 29.114472
24 29.082361
25 29.073873
26 28.890576
27 28.860113
28 28.809866
29 28.808828
30 28.803151
31 28.790968
32 28.664269
33 28.643777
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #34 of 114
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #34 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.508 0.958 0.213 +26.00 4.51 0 1 35.35/ 35.35
2 4 0.171 0.484 0.078 +23.48 3.95 8 2 32.72/ 32.72
3 3 0.672 0.793 0.896 +23.36 3.98 10 1 32.85/ 32.85
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.000032 1
2 23.479064 2
3 23.358052 1
$$
SET #4 of 32 TRIAL #35 of 114
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7707
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8885 (4.78)
Highest Score (Z-score): 38.916 (5.24)
Lowest Score (Z-score): -6.47885 (-4.26)
Finding symmetry equivalents...
Done
1094 unique interpolated peaks in FTF
Storing points...
Done
1094 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.584 0.025 0.996 39.0537 5.26
2 0.584 0.026 0.996 38.9894 5.25
3 0.996 0.924 0.528 34.3033 4.27
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.053739
2 38.989361
3 34.303294
4 34.278108
5 33.973576
6 33.377385
7 32.190699
8 32.168455
9 31.344084
10 31.328482
11 31.211390
12 31.148577
13 31.034463
14 30.952527
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #35 of 114
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #35 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.584 0.025 0.996 +29.34 5.26 0 2 39.05/ 39.05
2 3 0.996 0.924 0.528 +24.86 4.27 16 2 34.30/ 34.30
3 5 0.853 0.015 0.425 +23.75 4.20 13 2 33.97/ 33.97
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.342111 2
2 24.861684 2
3 23.751231 2
$$
SET #4 of 32 TRIAL #36 of 114
-----------------------------
Search Euler = 308.4 21.1 118.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5398
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1176 (4.60)
Highest Score (Z-score): 32.6191 (4.02)
Lowest Score (Z-score): -6.06121 (-4.39)
Finding symmetry equivalents...
Done
920 unique interpolated peaks in FTF
Storing points...
Done
920 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.910 0.410 0.897 32.6994 4.04
2 0.911 0.410 0.897 32.6980 4.04
3 0.159 0.854 0.013 32.0083 3.89
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.699418
2 32.698040
3 32.008319
4 31.994643
5 31.834536
6 31.811972
7 31.811042
8 31.810412
9 31.299794
10 31.291427
11 31.098050
12 30.621419
13 30.603854
14 30.096195
15 30.059900
16 30.054919
17 30.044074
18 29.946458
19 29.904255
20 29.894341
21 29.875282
22 29.852810
23 29.841386
24 29.788446
25 29.765294
26 29.746505
27 29.734039
28 29.704829
29 29.695490
30 29.647694
31 29.644948
32 29.519145
33 29.343825
34 29.239269
35 29.170282
36 29.092421
37 29.067864
38 29.066183
39 28.986634
40 28.968592
41 28.958826
42 28.956594
43 28.812791
44 28.781259
45 28.719715
46 28.566539
47 28.546021
48 28.533701
49 28.522924
50 28.506847
51 28.429710
52 28.389341
53 28.349146
54 28.346922
55 28.335723
56 28.238635
57 28.207743
58 28.172801
59 28.137331
60 28.110201
61 28.102128
62 28.097965
63 28.060120
64 28.057899
65 28.053013
66 28.040248
67 28.032020
68 28.015850
69 27.965339
70 27.931764
71 27.863679
72 27.858460
73 27.726142
74 27.659293
75 27.621936
76 27.606505
77 27.568741
78 27.567622
79 27.542546
80 27.514342
81 27.358122
82 27.352763
83 27.350266
84 27.342471
85 27.341964
86 27.303481
87 27.302243
88 27.270398
89 27.257026
90 27.226487
91 27.137921
92 27.130285
93 27.106304
94 27.102896
95 27.068487
96 26.891652
97 26.890880
98 26.890359
99 26.878473
100 26.858773
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #36 of 114
0% 100%
|==| DONE
Top 109 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #36 of 114
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.911 0.410 0.897 +24.31 4.04 0 2 32.70/ 32.70
2 7 0.550 0.836 0.502 +23.53 3.85 12 2 31.81/ 31.81
3 4 0.159 0.854 0.013 +23.30 3.89 8 2 31.99/ 32.01
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.308228 2
2 23.525348 2
3 23.303346 2
$$
SET #4 of 32 TRIAL #37 of 114
-----------------------------
Search Euler = 150.1 10.3 91.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1806
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2569 (4.89)
Highest Score (Z-score): 32.9726 (4.03)
Lowest Score (Z-score): -8.64206 (-4.48)
Finding symmetry equivalents...
Done
933 unique interpolated peaks in FTF
Storing points...
Done
933 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.882 0.376 0.248 33.0800 4.05
2 0.871 0.373 0.242 32.7058 3.98
3 0.057 0.177 0.571 32.3784 3.91
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.080018
2 32.705800
3 32.378356
4 32.256744
5 32.255531
6 31.998482
7 31.819444
8 31.720277
9 31.557430
10 30.880268
11 30.871646
12 30.768472
13 30.619980
14 30.610096
15 30.516451
16 30.334688
17 30.208908
18 30.145718
19 30.134869
20 29.831468
21 29.811304
22 29.650213
23 29.647471
24 29.602574
25 29.374640
26 29.273078
27 29.096043
28 29.092341
29 28.965721
30 28.947395
31 28.945532
32 28.941733
33 28.804555
34 28.765695
35 28.691624
36 28.636626
37 28.543694
38 28.466262
39 28.426930
40 28.317483
41 28.214620
42 28.084707
43 28.013011
44 28.011099
45 27.651200
46 27.615783
47 27.613922
48 27.608874
49 27.604937
50 27.582420
51 27.571145
52 27.567955
53 27.562023
54 27.386467
55 27.289377
56 27.161811
57 27.130646
58 27.125300
59 27.120209
60 27.099230
61 27.067837
62 27.066088
63 27.028242
64 26.987933
65 26.985147
66 26.889576
67 26.882826
68 26.866489
69 26.855071
70 26.851000
71 26.839742
72 26.829901
73 26.804807
74 26.803572
75 26.797205
76 26.758457
77 26.744792
78 26.731325
79 26.700955
80 26.643642
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #37 of 114
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #37 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.882 0.376 0.248 +23.54 4.05 0 2 33.08/ 33.08
2 5 0.637 0.337 0.941 +23.23 3.88 9 2 32.26/ 32.26
3 6 0.770 0.266 0.485 +22.83 3.83 7 1 32.00/ 32.00
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.535413 2
2 23.226216 2
3 22.829316 1
$$
SET #4 of 32 TRIAL #38 of 114
-----------------------------
Search Euler = 273.2 82.4 310.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5566
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7411 (4.47)
Highest Score (Z-score): 32.2945 (3.93)
Lowest Score (Z-score): -4.4811 (-4.30)
Finding symmetry equivalents...
Done
987 unique interpolated peaks in FTF
Storing points...
Done
987 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 121 sites over 67.5% of top
121 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.443 0.875 0.073 32.3808 3.94
2 0.443 0.875 0.073 32.3670 3.94
3 0.456 0.886 0.080 31.8813 3.83
#SITES = 121: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.380827
2 32.367038
3 31.881256
4 31.425503
5 31.405290
6 31.244736
7 31.234588
8 30.933918
9 30.872693
10 30.819824
11 30.760079
12 30.431071
13 30.429005
14 30.319523
15 30.210032
16 30.146175
17 29.824222
18 29.721743
19 29.711160
20 29.704173
21 29.691944
22 29.473988
23 29.440513
24 29.170570
25 29.151266
26 29.147879
27 29.138383
28 29.072892
29 29.055061
30 29.042382
31 29.039038
32 28.964165
33 28.948948
34 28.928915
35 28.917073
36 28.820967
37 28.806800
38 28.587304
39 28.571536
40 28.545476
41 28.488237
42 28.487935
43 28.450116
44 28.434258
45 28.399902
46 28.303211
47 28.276826
48 28.265421
49 28.213126
50 28.202923
51 28.187256
52 28.182726
53 28.178401
54 28.159934
55 28.139662
56 28.137061
57 28.121009
58 28.106333
59 28.094200
60 28.033840
61 27.890195
62 27.870323
63 27.823319
64 27.804466
65 27.802918
66 27.788526
67 27.713248
68 27.641272
69 27.633859
70 27.627288
71 27.622098
72 27.611445
73 27.602054
74 27.561028
75 27.514066
76 27.484432
77 27.392828
78 27.387107
79 27.380623
80 27.375059
81 27.373846
82 27.344793
83 27.319816
84 27.311688
85 27.306784
86 27.231021
87 27.208776
88 27.198400
89 27.184361
90 27.179028
91 27.164083
92 27.148792
93 27.133375
94 27.108013
95 27.081620
96 27.068717
97 27.063282
98 27.048720
99 27.045161
100 27.036976
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #38 of 114
0% 100%
|==| DONE
Top 121 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #38 of 114
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.443 0.875 0.073 +24.11 3.94 0 3 32.37/ 32.38
2 5 0.171 0.301 0.408 +23.85 3.73 14 2 31.41/ 31.43
3 10 0.354 0.012 0.029 +22.47 3.60 4 3 30.82/ 30.82
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.108329 3
2 23.851722 2
3 22.474552 3
$$
SET #4 of 32 TRIAL #39 of 114
-----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9051
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6991 (4.80)
Highest Score (Z-score): 38.546 (5.18)
Lowest Score (Z-score): -7.00206 (-4.32)
Finding symmetry equivalents...
Done
1143 unique interpolated peaks in FTF
Storing points...
Done
1143 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 10 sites over 67.5% of top
10 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.587 0.023 0.992 38.5833 5.19
2 0.576 0.010 0.984 37.7627 5.02
3 0.880 0.015 0.438 32.0894 3.83
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.583341
2 37.762671
3 32.089402
4 32.018226
5 31.834346
6 31.403893
7 31.395282
8 30.943923
9 30.753891
10 30.630666
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #39 of 114
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #39 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.587 0.023 0.992 +28.48 5.19 0 2 38.58/ 38.58
2 3 0.880 0.015 0.438 +22.13 3.83 13 3 32.09/ 32.09
3 7 0.873 0.997 0.943 +20.91 3.69 6 3 31.40/ 31.40
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.475280 2
2 22.131835 3
3 20.914638 3
$$
SET #4 of 32 TRIAL #40 of 114
-----------------------------
Search Euler = 60.1 176.1 284.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0006
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4874 (4.80)
Highest Score (Z-score): 36.8404 (4.87)
Lowest Score (Z-score): -8.26611 (-4.53)
Finding symmetry equivalents...
Done
1101 unique interpolated peaks in FTF
Storing points...
Done
1101 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.583 0.024 0.994 36.9150 4.88
2 0.860 0.016 0.427 35.3221 4.55
3 0.860 0.015 0.427 35.3110 4.55
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.914973
2 35.322091
3 35.310965
4 31.806643
5 31.789699
6 31.753342
7 30.781804
8 30.757901
9 30.433313
10 30.421754
11 30.415757
12 30.348466
13 30.345706
14 30.007489
15 29.986745
16 29.839509
17 29.761952
18 29.754814
19 29.739081
20 29.715947
21 29.708167
22 29.486197
23 29.436234
24 29.432948
25 29.412128
26 29.400476
27 29.388870
28 29.375192
29 29.356934
30 29.303959
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #40 of 114
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #40 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.583 0.024 0.994 +27.02 4.88 0 1 36.91/ 36.91
2 2 0.860 0.016 0.427 +25.45 4.55 13 2 35.32/ 35.32
3 6 0.521 0.439 0.028 +23.10 3.81 9 3 31.75/ 31.81
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.016352 1
2 25.450541 2
3 23.099959 3
$$
SET #4 of 32 TRIAL #41 of 114
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8863
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8329 (4.75)
Highest Score (Z-score): 39.1243 (5.32)
Lowest Score (Z-score): -5.96753 (-4.17)
Finding symmetry equivalents...
Done
1094 unique interpolated peaks in FTF
Storing points...
Done
1094 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 12 sites over 67.5% of top
12 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.584 0.021 0.991 39.1956 5.34
2 0.584 0.021 0.991 39.1549 5.33
3 0.590 0.087 0.040 34.0080 4.25
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.195641
2 39.154918
3 34.007971
4 32.833440
5 32.830730
6 32.441425
7 31.723164
8 31.720394
9 31.718513
10 31.701337
11 31.165542
12 31.148851
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #41 of 114
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #41 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.584 0.021 0.991 +28.86 5.33 0 2 39.15/ 39.20
2 3 0.590 0.087 0.040 +23.99 4.25 2 1 34.01/ 34.01
3 8 0.593 0.583 0.145 +22.86 3.76 11 2 31.72/ 31.72
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.862841 2
2 23.991966 1
3 22.861117 2
$$
SET #4 of 32 TRIAL #42 of 114
-----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2112
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5703 (4.77)
Highest Score (Z-score): 36.3707 (4.78)
Lowest Score (Z-score): -5.88678 (-4.08)
Finding symmetry equivalents...
Done
848 unique interpolated peaks in FTF
Storing points...
Done
848 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.237 0.220 0.988 36.5705 4.82
2 0.237 0.220 0.987 36.5330 4.81
3 0.513 0.942 0.955 33.8009 4.24
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.570541
2 36.532989
3 33.800933
4 33.749961
5 32.318539
6 31.904543
7 31.894711
8 31.140904
9 31.140324
10 30.714867
11 30.194798
12 30.139599
13 30.096984
14 29.882978
15 29.733292
16 29.342316
17 29.109675
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #42 of 114
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #42 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.237 0.220 0.988 +27.46 4.82 0 2 36.57/ 36.57
2 4 0.818 0.469 0.990 +25.76 4.23 11 1 33.75/ 33.75
3 6 0.281 0.990 0.003 +22.97 3.84 5 2 31.90/ 31.90
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.464550 2
2 25.762444 1
3 22.970334 2
$$
SET #4 of 32 TRIAL #43 of 114
-----------------------------
Search Euler = 44.3 163.9 284.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9987
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.642 (4.79)
Highest Score (Z-score): 33.7117 (4.19)
Lowest Score (Z-score): -8.81073 (-4.69)
Finding symmetry equivalents...
Done
1073 unique interpolated peaks in FTF
Storing points...
Done
1073 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 88 sites over 67.5% of top
88 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.590 0.023 0.986 33.7884 4.21
2 0.577 0.006 0.987 33.2023 4.09
3 0.959 0.930 0.518 32.2876 3.89
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.788436
2 33.202331
3 32.287563
4 32.272330
5 32.253518
6 32.244706
7 31.847658
8 31.840749
9 31.258928
10 31.250854
11 31.095497
12 30.933746
13 30.918007
14 30.874819
15 30.867135
16 30.645511
17 30.564381
18 30.543869
19 30.462092
20 30.222966
21 30.217538
22 29.842041
23 29.820348
24 29.661786
25 29.651500
26 29.433062
27 29.405633
28 29.326055
29 29.273297
30 29.197593
31 29.185633
32 29.183750
33 29.150019
34 29.138766
35 29.113963
36 29.112558
37 29.082325
38 28.986492
39 28.969826
40 28.861983
41 28.804778
42 28.760455
43 28.755850
44 28.740106
45 28.729957
46 28.356697
47 28.331581
48 28.327187
49 28.293219
50 28.267027
51 28.264966
52 28.256804
53 28.140607
54 28.114566
55 28.097446
56 28.054829
57 28.044056
58 28.009588
59 27.883098
60 27.876346
61 27.802567
62 27.799934
63 27.794719
64 27.792669
65 27.773768
66 27.723886
67 27.709534
68 27.546156
69 27.510961
70 27.484009
71 27.464554
72 27.461164
73 27.398224
74 27.397516
75 27.393425
76 27.382172
77 27.379599
78 27.364578
79 27.364182
80 27.328501
81 27.327780
82 27.327651
83 27.312458
84 27.296233
85 27.295968
86 27.271452
87 27.264905
88 27.243618
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #43 of 114
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #43 of 114
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.590 0.023 0.986 +23.45 4.21 0 2 33.79/ 33.79
2 15 0.635 0.380 0.077 +22.51 3.60 7 1 30.87/ 30.87
3 6 0.771 0.858 0.215 +22.16 3.89 9 2 32.24/ 32.25
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.446631 2
2 22.505723 1
3 22.158811 2
$$
SET #4 of 32 TRIAL #44 of 114
-----------------------------
Search Euler = 39.9 162.7 285.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6409
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3019 (4.82)
Highest Score (Z-score): 32.8311 (4.05)
Lowest Score (Z-score): -7.79729 (-4.38)
Finding symmetry equivalents...
Done
1021 unique interpolated peaks in FTF
Storing points...
Done
1021 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 94 sites over 67.5% of top
94 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.771 0.859 0.212 32.9497 4.08
2 0.632 0.379 0.072 31.7961 3.84
3 0.389 0.235 0.988 31.7820 3.84
#SITES = 94: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.949707
2 31.796111
3 31.781974
4 31.655072
5 31.647581
6 31.529612
7 31.429749
8 30.309293
9 30.045771
10 30.043861
11 29.987133
12 29.975806
13 29.860936
14 29.822019
15 29.795989
16 29.686368
17 29.562609
18 29.505208
19 29.488271
20 29.339757
21 29.315347
22 29.062923
23 29.047567
24 29.043900
25 29.036235
26 28.953308
27 28.926475
28 28.884986
29 28.875851
30 28.721375
31 28.711072
32 28.693305
33 28.551251
34 28.533539
35 28.446523
36 28.408843
37 28.395298
38 28.388001
39 28.384227
40 28.225707
41 28.199812
42 28.123111
43 28.116686
44 28.086706
45 28.060181
46 28.031728
47 28.016351
48 27.959649
49 27.958919
50 27.946472
51 27.944733
52 27.938747
53 27.935712
54 27.932955
55 27.918252
56 27.864128
57 27.770606
58 27.758442
59 27.726830
60 27.722491
61 27.721729
62 27.716486
63 27.703921
64 27.692949
65 27.658758
66 27.639224
67 27.610464
68 27.578602
69 27.555236
70 27.551070
71 27.540702
72 27.468069
73 27.405024
74 27.399473
75 27.351516
76 27.323189
77 27.287980
78 27.282795
79 27.248509
80 27.244953
81 27.243022
82 27.231342
83 27.166351
84 27.139732
85 27.076352
86 27.073666
87 26.969668
88 26.896895
89 26.867113
90 26.779776
91 26.777921
92 26.640301
93 26.587578
94 26.568368
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #44 of 114
0% 100%
|==| DONE
Top 94 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #44 of 114
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.632 0.379 0.072 +23.45 3.84 0 1 31.80/ 31.80
2 3 0.389 0.235 0.988 +23.02 3.84 4 1 31.78/ 31.78
3 1 0.771 0.859 0.212 +22.80 4.08 9 1 32.95/ 32.95
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.453470 1
2 23.017523 1
3 22.800425 1
$$
SET #4 of 32 TRIAL #45 of 114
-----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5474
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4591 (4.77)
Highest Score (Z-score): 33.4717 (4.19)
Lowest Score (Z-score): -8.11846 (-4.52)
Finding symmetry equivalents...
Done
966 unique interpolated peaks in FTF
Storing points...
Done
966 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.238 0.216 0.977 33.6596 4.23
2 0.819 0.008 0.485 32.4458 3.98
3 0.817 0.006 0.484 32.4173 3.97
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.659621
2 32.445800
3 32.417285
4 32.364276
5 32.044517
6 31.887556
7 31.642010
8 31.357763
9 31.150366
10 31.136606
11 31.114433
12 30.907933
13 30.745421
14 30.703105
15 30.180525
16 30.158857
17 30.115823
18 30.071091
19 30.051819
20 29.830261
21 29.800054
22 29.734816
23 29.714823
24 29.685610
25 29.670359
26 29.647339
27 29.612417
28 29.586184
29 29.554510
30 29.392523
31 29.190724
32 29.142083
33 29.127378
34 29.105190
35 29.098374
36 29.038836
37 29.026713
38 28.914346
39 28.778946
40 28.724072
41 28.589606
42 28.466256
43 28.346283
44 28.196793
45 28.195246
46 28.185997
47 28.035137
48 27.999656
49 27.826218
50 27.795380
51 27.790596
52 27.783297
53 27.753783
54 27.749706
55 27.725642
56 27.692790
57 27.559300
58 27.542634
59 27.532064
60 27.515307
61 27.510062
62 27.456105
63 27.452638
64 27.341584
65 27.137291
66 27.121376
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #45 of 114
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #45 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.813 0.003 0.483 +24.39 3.96 0 7 32.36/ 32.45
2 1 0.238 0.216 0.977 +24.15 4.23 14 1 33.66/ 33.66
3 7 0.998 0.225 0.306 +22.31 3.81 7 1 31.64/ 31.64
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.392648 7
2 24.154239 1
3 22.308667 1
$$
SET #4 of 32 TRIAL #46 of 114
-----------------------------
Search Euler = 84.0 171.3 300.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1941
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7991 (4.61)
Highest Score (Z-score): 32.1329 (3.98)
Lowest Score (Z-score): -5.33298 (-4.15)
Finding symmetry equivalents...
Done
1068 unique interpolated peaks in FTF
Storing points...
Done
1068 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 108 sites over 67.5% of top
108 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.565 0.027 0.969 32.2045 4.00
2 0.564 0.028 0.968 32.1801 3.99
3 0.995 0.924 0.525 32.1156 3.98
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.204502
2 32.180091
3 32.115572
4 32.024202
5 31.865766
6 31.843108
7 31.569933
8 31.528959
9 31.520522
10 31.421490
11 31.402062
12 31.252737
13 31.236710
14 31.225975
15 30.956256
16 30.932273
17 30.906311
18 30.899275
19 30.884558
20 30.721673
21 30.652424
22 30.633466
23 30.164154
24 30.051398
25 30.049303
26 29.809111
27 29.699452
28 29.658267
29 29.488640
30 29.486881
31 29.359380
32 29.297184
33 29.083230
34 28.970312
35 28.954481
36 28.687012
37 28.554641
38 28.547378
39 28.482077
40 28.382322
41 28.349718
42 28.325046
43 28.322019
44 28.284216
45 28.198761
46 28.170859
47 28.032626
48 28.013734
49 27.971387
50 27.936119
51 27.933489
52 27.890353
53 27.868506
54 27.856264
55 27.691512
56 27.519487
57 27.516708
58 27.469562
59 27.343505
60 27.314993
61 27.295522
62 27.256802
63 27.243190
64 27.239821
65 27.239470
66 27.203617
67 27.199691
68 27.191251
69 27.190716
70 27.189124
71 27.181937
72 27.174697
73 27.172446
74 27.162866
75 27.151190
76 27.132670
77 27.124206
78 27.063359
79 27.049899
80 27.021105
81 26.993951
82 26.984378
83 26.857465
84 26.830628
85 26.827674
86 26.804941
87 26.796323
88 26.785385
89 26.768081
90 26.761310
91 26.753559
92 26.655202
93 26.554882
94 26.537603
95 26.529741
96 26.522777
97 26.506213
98 26.491316
99 26.486356
100 26.439725
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #46 of 114
0% 100%
|==| DONE
Top 108 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #46 of 114
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.851 0.254 0.905 +23.09 3.96 0 3 32.02/ 32.02
2 2 0.564 0.028 0.968 +23.08 3.99 6 2 32.18/ 32.20
3 6 0.620 0.851 0.118 +22.62 3.92 11 1 31.84/ 31.84
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.089348 3
2 23.084030 2
3 22.619158 1
$$
SET #4 of 32 TRIAL #47 of 114
-----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5311
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6548 (4.94)
Highest Score (Z-score): 36.9793 (4.92)
Lowest Score (Z-score): -15.0184 (-5.60)
Finding symmetry equivalents...
Done
1165 unique interpolated peaks in FTF
Storing points...
Done
1165 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.549 0.934 0.995 37.0697 4.94
2 0.549 0.934 0.996 37.0632 4.94
3 0.286 0.086 0.005 36.8331 4.89
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.069671
2 37.063236
3 36.833104
4 36.471467
5 36.116806
6 32.714870
7 32.670276
8 32.284197
9 32.166398
10 31.798097
11 31.365953
12 31.266816
13 31.086700
14 30.773096
15 30.645645
16 30.577056
17 30.423334
18 30.413648
19 30.394877
20 30.284049
21 29.625030
22 29.590575
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #47 of 114
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #47 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.286 0.086 0.005 +27.23 4.89 0 3 36.83/ 36.83
2 2 0.549 0.934 0.996 +27.10 4.94 8 2 37.06/ 37.07
3 6 0.510 0.953 0.910 +24.53 4.06 7 2 32.71/ 32.71
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.234445 3
2 27.102298 2
3 24.531138 2
$$
SET #4 of 32 TRIAL #48 of 114
-----------------------------
Search Euler = 78.5 59.8 336.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6824
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.19 (4.64)
Highest Score (Z-score): 31.7593 (4.00)
Lowest Score (Z-score): -5.65912 (-4.07)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 90 sites over 67.5% of top
90 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.706 0.855 0.154 31.8870 4.03
2 0.021 0.851 0.016 31.1506 3.87
3 0.022 0.852 0.016 31.1372 3.87
#SITES = 90: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.886957
2 31.150578
3 31.137217
4 31.041025
5 30.643537
6 30.522681
7 30.513200
8 30.472098
9 30.195108
10 30.154374
11 30.077008
12 29.938278
13 29.906496
14 29.895813
15 29.773385
16 29.668899
17 29.198326
18 28.794423
19 28.779480
20 28.713759
21 28.684989
22 28.502642
23 28.235395
24 28.220457
25 28.187533
26 28.181886
27 28.130570
28 28.092790
29 28.045986
30 28.012452
31 27.950260
32 27.761906
33 27.730367
34 27.676568
35 27.659540
36 27.655814
37 27.623940
38 27.622225
39 27.608389
40 27.593261
41 27.581763
42 27.563369
43 27.553682
44 27.493480
45 27.330300
46 27.247897
47 27.228689
48 27.128573
49 27.077081
50 27.073320
51 27.049818
52 26.783783
53 26.677004
54 26.676507
55 26.672101
56 26.659096
57 26.640369
58 26.636215
59 26.515531
60 26.489535
61 26.484796
62 26.441085
63 26.440238
64 26.407309
65 26.274115
66 26.248321
67 26.245409
68 26.241344
69 26.212832
70 26.210961
71 26.210036
72 26.204469
73 26.178538
74 26.178483
75 26.154908
76 26.080979
77 26.077756
78 26.066674
79 26.061038
80 26.053115
81 26.035271
82 26.028433
83 26.018007
84 26.017796
85 25.996423
86 25.991610
87 25.899253
88 25.890899
89 25.876544
90 25.864532
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #48 of 114
0% 100%
|==| DONE
Top 90 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #48 of 114
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.706 0.855 0.154 +23.84 4.03 0 1 31.89/ 31.89
2 2 0.021 0.851 0.016 +23.36 3.87 8 3 31.15/ 31.15
3 6 0.715 0.715 0.934 +22.43 3.74 6 2 30.52/ 30.52
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.839564 1
2 23.359157 3
3 22.428153 2
$$
SET #4 of 32 TRIAL #49 of 114
-----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0722
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6628 (4.93)
Highest Score (Z-score): 37.4211 (5.02)
Lowest Score (Z-score): -6.15038 (-3.81)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.830 0.987 0.543 37.6964 5.07
2 0.829 0.987 0.543 37.6959 5.07
3 0.782 0.134 0.851 34.1454 4.35
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.696388
2 37.695869
3 34.145439
4 33.820262
5 33.187333
6 33.178804
7 32.699883
8 32.693216
9 32.464296
10 32.463694
11 31.869427
12 31.567291
13 31.507503
14 30.832257
15 30.666646
16 30.652949
17 30.041307
18 30.031592
19 29.988067
20 29.985888
21 29.816066
22 29.771981
23 29.720296
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #49 of 114
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #49 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.830 0.987 0.543 +26.01 5.07 0 2 37.70/ 37.70
2 4 0.035 0.029 0.451 +25.11 4.29 5 1 33.82/ 33.82
3 3 0.782 0.134 0.851 +24.43 4.35 9 1 34.15/ 34.15
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.010665 2
2 25.111641 1
3 24.429365 1
$$
SET #4 of 32 TRIAL #50 of 114
-----------------------------
Search Euler = 75.9 72.0 336.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0973
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9058 (4.75)
Highest Score (Z-score): 33.6883 (4.38)
Lowest Score (Z-score): -5.45878 (-3.87)
Finding symmetry equivalents...
Done
975 unique interpolated peaks in FTF
Storing points...
Done
975 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.512 0.938 0.207 33.8467 4.41
2 0.667 0.794 0.900 31.4501 3.91
3 0.814 0.173 0.536 30.8271 3.78
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.846702
2 31.450132
3 30.827067
4 30.813547
5 30.644709
6 30.080382
7 29.814391
8 29.704339
9 29.440715
10 29.405252
11 29.006968
12 29.000017
13 28.991646
14 28.904684
15 28.878414
16 28.876591
17 28.845672
18 28.693566
19 28.688754
20 28.675842
21 28.660777
22 28.658399
23 28.604329
24 28.365410
25 28.234264
26 28.203526
27 28.199667
28 28.154781
29 28.065838
30 28.031520
31 28.015498
32 27.831112
33 27.808264
34 27.752300
35 27.667194
36 27.666507
37 27.632671
38 27.632249
39 27.474839
40 27.421195
41 27.408486
42 27.406817
43 27.389190
44 27.260454
45 27.253927
46 27.247435
47 27.241134
48 27.205970
49 27.153185
50 27.119325
51 27.117472
52 27.106178
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #50 of 114
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #50 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.512 0.938 0.207 +25.21 4.41 0 1 33.85/ 33.85
2 2 0.667 0.794 0.900 +22.69 3.91 10 1 31.45/ 31.45
3 7 0.210 0.134 0.044 +21.87 3.56 10 2 29.81/ 29.81
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.211247 1
2 22.689957 1
3 21.868545 2
$$
SET #4 of 32 TRIAL #51 of 114
-----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.752
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.839 (5.09)
Highest Score (Z-score): 33.454 (4.24)
Lowest Score (Z-score): -8.44732 (-3.98)
Finding symmetry equivalents...
Done
845 unique interpolated peaks in FTF
Storing points...
Done
845 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.524 0.117 0.953 33.4765 4.25
2 0.123 0.101 0.443 33.0918 4.17
3 0.122 0.101 0.443 33.0506 4.16
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.476548
2 33.091837
3 33.050559
4 32.739914
5 32.725994
6 31.941440
7 31.909590
8 31.860280
9 31.336648
10 31.329547
11 30.954269
12 30.821268
13 30.787250
14 30.673840
15 30.512332
16 30.003443
17 29.465054
18 29.375766
19 29.203466
20 29.159756
21 29.051920
22 29.025829
23 28.738692
24 28.522746
25 28.520742
26 28.149340
27 28.097645
28 28.034240
29 27.888246
30 27.862187
31 27.467418
32 27.390580
33 27.381740
34 27.366483
35 27.342654
36 27.305555
37 27.272521
38 27.260878
39 27.242723
40 27.232474
41 27.214096
42 27.196617
43 27.151648
44 27.096411
45 27.050407
46 27.047940
47 27.013908
48 26.880850
49 26.874804
50 26.812301
51 26.798434
52 26.772984
53 26.746290
54 26.741410
55 26.674131
56 26.544516
57 26.506086
58 26.474114
59 26.469505
60 26.464586
61 26.445539
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #51 of 114
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #51 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.375 0.041 0.093 +23.88 4.10 0 2 32.73/ 32.74
2 1 0.524 0.117 0.953 +22.89 4.25 5 1 33.48/ 33.48
3 8 0.494 0.293 0.976 +22.32 3.93 6 1 31.86/ 31.86
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.879114 2
2 22.886972 1
3 22.320603 1
$$
SET #4 of 32 TRIAL #52 of 114
-----------------------------
Search Euler = 193.5 7.3 216.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0332
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6764 (4.75)
Highest Score (Z-score): 32.5167 (4.18)
Lowest Score (Z-score): -7.03489 (-4.15)
Finding symmetry equivalents...
Done
997 unique interpolated peaks in FTF
Storing points...
Done
997 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.465 0.073 0.027 32.6759 4.21
2 0.464 0.073 0.027 32.6569 4.21
3 0.979 0.198 0.316 31.9872 4.07
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.675857
2 32.656865
3 31.987159
4 31.879665
5 31.860008
6 31.638967
7 31.613656
8 31.540319
9 31.529197
10 30.940286
11 30.882748
12 30.792462
13 30.765938
14 30.756584
15 30.711196
16 30.375217
17 30.330768
18 30.040279
19 29.713965
20 29.701165
21 29.397549
22 29.367567
23 28.982623
24 28.881407
25 28.832482
26 28.639568
27 28.627426
28 28.376193
29 28.238099
30 28.208615
31 27.492294
32 27.434335
33 27.407247
34 27.396446
35 27.028274
36 26.984285
37 26.804180
38 26.794728
39 26.779434
40 26.742384
41 26.658373
42 26.658363
43 26.646953
44 26.599614
45 26.595803
46 26.515938
47 26.489238
48 26.477319
49 26.448088
50 26.392680
51 26.357922
52 26.323091
53 26.252210
54 26.250970
55 26.228144
56 26.211991
57 26.205812
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #52 of 114
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #52 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.979 0.198 0.316 +23.54 4.07 0 1 31.99/ 31.99
2 10 0.287 0.535 0.520 +23.23 3.85 7 1 30.94/ 30.94
3 2 0.464 0.073 0.027 +23.01 4.21 11 2 32.66/ 32.68
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.539646 1
2 23.228224 1
3 23.014823 2
$$
SET #4 of 32 TRIAL #53 of 114
-----------------------------
Search Euler = 276.7 62.0 314.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8276
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4417 (4.79)
Highest Score (Z-score): 33.7081 (4.44)
Lowest Score (Z-score): -6.26335 (-3.91)
Finding symmetry equivalents...
Done
1033 unique interpolated peaks in FTF
Storing points...
Done
1033 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.090 0.490 0.005 33.7909 4.46
2 0.585 0.479 0.995 33.2256 4.34
3 0.426 0.065 0.405 30.6977 3.81
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.790879
2 33.225639
3 30.697747
4 30.351971
5 30.083781
6 30.080431
7 30.070618
8 30.065844
9 29.624640
10 29.334124
11 29.334001
12 29.234650
13 29.166161
14 28.832439
15 28.818724
16 28.721392
17 28.664441
18 28.644792
19 28.623376
20 28.620462
21 28.253195
22 28.225149
23 28.205727
24 28.174467
25 28.138581
26 28.118675
27 28.099839
28 28.086928
29 28.047352
30 28.026378
31 28.007498
32 28.005335
33 27.743615
34 27.728963
35 27.679690
36 27.659264
37 27.529845
38 27.470471
39 27.424198
40 27.404539
41 27.333065
42 27.309213
43 27.214001
44 27.202661
45 27.078225
46 27.037682
47 27.031579
48 27.029589
49 27.025593
50 27.019783
51 27.017976
52 27.002840
53 26.997328
54 26.966246
55 26.908518
56 26.858138
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #53 of 114
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #53 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.090 0.490 0.005 +24.28 4.46 0 1 33.79/ 33.79
2 2 0.585 0.479 0.995 +23.85 4.34 10 1 33.23/ 33.23
3 3 0.426 0.065 0.405 +22.58 3.81 13 1 30.70/ 30.70
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.284324 1
2 23.850287 1
3 22.579717 1
$$
SET #4 of 32 TRIAL #54 of 114
-----------------------------
Search Euler = 43.0 171.8 260.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0024
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1322 (4.69)
Highest Score (Z-score): 33.7971 (4.41)
Lowest Score (Z-score): -6.86286 (-4.27)
Finding symmetry equivalents...
Done
1085 unique interpolated peaks in FTF
Storing points...
Done
1085 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.580 0.027 0.992 33.8199 4.42
2 0.997 0.927 0.528 33.3647 4.32
3 0.998 0.927 0.528 33.3476 4.31
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.819883
2 33.364750
3 33.347637
4 31.830137
5 31.256113
6 31.213992
7 31.184699
8 30.959027
9 30.712432
10 30.523400
11 30.521533
12 30.378652
13 30.282856
14 30.261523
15 30.219103
16 30.208395
17 30.202278
18 30.184324
19 29.684036
20 29.665110
21 29.626974
22 29.551993
23 29.539298
24 29.430418
25 29.115281
26 29.103391
27 29.000241
28 28.867926
29 28.862318
30 28.856832
31 28.645218
32 28.627562
33 28.529019
34 28.517890
35 28.506384
36 28.246461
37 28.157133
38 28.124570
39 28.124156
40 28.119548
41 28.117935
42 28.074026
43 28.070929
44 28.066919
45 28.037706
46 28.020972
47 27.952882
48 27.930822
49 27.904076
50 27.899471
51 27.898047
52 27.889085
53 27.868194
54 27.858731
55 27.802875
56 27.602665
57 27.579543
58 27.553090
59 27.530700
60 27.519768
61 27.511183
62 27.509029
63 27.488368
64 27.482440
65 27.452147
66 27.449414
67 27.438407
68 27.432497
69 27.430136
70 27.420729
71 27.203472
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #54 of 114
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #54 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.580 0.027 0.992 +24.30 4.42 0 1 33.82/ 33.82
2 3 0.998 0.927 0.528 +23.83 4.31 16 2 33.35/ 33.36
3 4 0.509 0.422 0.022 +23.30 3.99 9 1 31.83/ 31.83
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.296972 1
2 23.833281 2
3 23.302831 1
$$
SET #4 of 32 TRIAL #55 of 114
-----------------------------
Search Euler = 164.1 177.3 30.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9308
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6978 (4.85)
Highest Score (Z-score): 35.0052 (4.60)
Lowest Score (Z-score): -12.7617 (-5.25)
Finding symmetry equivalents...
Done
1056 unique interpolated peaks in FTF
Storing points...
Done
1056 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.880 0.020 0.434 35.0682 4.62
2 0.864 0.011 0.427 34.5346 4.51
3 0.518 0.440 0.024 32.8067 4.15
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.068242
2 34.534552
3 32.806683
4 32.641233
5 32.618753
6 32.470514
7 31.478193
8 31.417206
9 30.879152
10 29.954275
11 29.735029
12 29.733698
13 29.304818
14 29.297529
15 29.089656
16 28.977634
17 28.950134
18 28.924838
19 28.900483
20 28.744634
21 28.637227
22 28.622006
23 28.613543
24 28.448468
25 28.241564
26 28.238510
27 28.229475
28 28.097619
29 28.055919
30 28.029627
31 27.966963
32 27.929222
33 27.847205
34 27.842217
35 27.831220
36 27.797927
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #55 of 114
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #55 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.880 0.020 0.434 +26.05 4.62 0 2 35.07/ 35.07
2 3 0.518 0.440 0.024 +23.70 4.15 13 1 32.81/ 32.81
3 4 0.557 0.012 0.953 +23.37 4.12 14 3 32.64/ 32.64
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.054125 2
2 23.701564 1
3 23.372607 3
$$
SET #4 of 32 TRIAL #56 of 114
-----------------------------
Search Euler = 268.8 109.9 119.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6759
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5786 (4.82)
Highest Score (Z-score): 32.9047 (4.22)
Lowest Score (Z-score): -6.62751 (-3.98)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.225 0.212 0.977 32.9508 4.23
2 0.227 0.204 0.987 32.4923 4.13
3 0.493 0.922 0.954 32.2712 4.08
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.950834
2 32.492265
3 32.271172
4 32.233048
5 31.972406
6 31.700666
7 31.690007
8 31.361504
9 31.345578
10 31.300649
11 30.593984
12 30.591797
13 30.588159
14 30.545672
15 30.535946
16 30.370790
17 30.139714
18 29.744267
19 29.262009
20 29.197980
21 29.135055
22 28.892801
23 28.506590
24 28.486667
25 28.423310
26 28.235878
27 28.098129
28 28.060964
29 28.043830
30 27.859459
31 27.824554
32 27.610683
33 27.608308
34 27.272457
35 27.258564
36 27.116586
37 27.116033
38 27.023649
39 26.647645
40 26.607094
41 26.534476
42 26.446441
43 26.430862
44 26.425935
45 26.397537
46 26.348148
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #56 of 114
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #56 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.801 0.991 0.475 +23.71 3.96 0 2 31.69/ 31.70
2 2 0.227 0.204 0.987 +23.11 4.13 14 2 32.49/ 32.95
3 12 0.269 0.983 0.000 +21.88 3.74 16 3 30.59/ 30.59
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.705827 2
2 23.105357 2
3 21.877687 3
$$
SET #4 of 32 TRIAL #57 of 114
-----------------------------
Search Euler = 21.7 165.1 262.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1989
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4147 (4.92)
Highest Score (Z-score): 33.9397 (4.38)
Lowest Score (Z-score): -8.49188 (-4.25)
Finding symmetry equivalents...
Done
972 unique interpolated peaks in FTF
Storing points...
Done
972 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.634 0.378 0.076 34.0697 4.40
2 0.597 0.036 0.986 30.7335 3.72
3 0.597 0.036 0.986 30.7135 3.72
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.069743
2 30.733548
3 30.713476
4 30.337176
5 30.260428
6 30.165932
7 29.988269
8 29.982300
9 29.966538
10 29.894392
11 29.776546
12 29.697129
13 29.690196
14 29.585316
15 29.560949
16 29.560218
17 29.515123
18 29.514063
19 29.238204
20 29.171548
21 29.153359
22 29.129287
23 29.119587
24 29.076652
25 28.939733
26 28.745308
27 28.715989
28 28.692316
29 28.687009
30 28.683784
31 28.679123
32 28.665354
33 28.655451
34 28.647355
35 28.498147
36 28.400249
37 28.391547
38 28.372021
39 28.361698
40 28.337084
41 28.136566
42 28.134937
43 27.989282
44 27.794773
45 27.759094
46 27.755123
47 27.729562
48 27.565059
49 27.504568
50 27.482603
51 27.441574
52 27.406131
53 27.313526
54 27.297151
55 27.268966
56 27.267837
57 27.244611
58 27.239826
59 27.104995
60 27.089949
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #57 of 114
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #57 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.634 0.378 0.076 +25.60 4.40 0 1 34.07/ 34.07
2 9 0.398 0.070 0.389 +21.03 3.57 12 3 29.97/ 29.99
3 17 0.369 0.059 0.377 +20.59 3.48 12 1 29.52/ 29.52
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.602994 1
2 21.026000 3
3 20.592183 1
$$
SET #4 of 32 TRIAL #58 of 114
-----------------------------
Search Euler = 19.5 160.7 271.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9588
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2138 (4.86)
Highest Score (Z-score): 31.8431 (4.04)
Lowest Score (Z-score): -7.58209 (-4.07)
Finding symmetry equivalents...
Done
980 unique interpolated peaks in FTF
Storing points...
Done
980 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 94 sites over 67.5% of top
94 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.636 0.371 0.072 31.9442 4.06
2 0.637 0.372 0.072 31.9321 4.05
3 0.881 0.051 0.386 31.8066 4.03
#SITES = 94: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.944219
2 31.932051
3 31.806570
4 31.110485
5 30.896513
6 30.850783
7 30.769811
8 30.539368
9 30.432076
10 30.422786
11 30.322984
12 30.238048
13 30.209685
14 30.030936
15 29.955373
16 29.786122
17 29.726297
18 29.704645
19 29.471583
20 29.460831
21 29.161147
22 28.960960
23 28.940766
24 28.793751
25 28.738205
26 28.573550
27 28.559641
28 28.559452
29 28.541715
30 28.534904
31 28.500230
32 27.971268
33 27.960637
34 27.789133
35 27.777901
36 27.768033
37 27.756161
38 27.729540
39 27.602765
40 27.528869
41 27.468916
42 27.410473
43 27.397540
44 27.288472
45 27.283391
46 27.203264
47 27.066199
48 27.059851
49 27.037525
50 27.015742
51 26.955725
52 26.944550
53 26.899080
54 26.858035
55 26.778104
56 26.712340
57 26.640021
58 26.541936
59 26.532916
60 26.513762
61 26.507166
62 26.432311
63 26.417443
64 26.402574
65 26.237879
66 26.235729
67 26.172143
68 26.162025
69 26.122807
70 26.122158
71 26.086149
72 26.062729
73 26.057502
74 26.043122
75 25.984608
76 25.979728
77 25.911512
78 25.902483
79 25.868655
80 25.853329
81 25.826655
82 25.821211
83 25.820198
84 25.792113
85 25.776055
86 25.768751
87 25.765243
88 25.763568
89 25.727481
90 25.660269
91 25.599478
92 25.572599
93 25.568510
94 25.537005
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #58 of 114
0% 100%
|==| DONE
Top 94 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #58 of 114
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.637 0.372 0.072 +23.61 4.05 0 3 31.93/ 31.94
2 3 0.881 0.051 0.386 +23.36 4.03 13 1 31.81/ 31.81
3 7 0.777 0.896 0.596 +22.47 3.82 15 4 30.77/ 30.90
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.608844 3
2 23.357722 1
3 22.468845 4
$$
SET #4 of 32 TRIAL #59 of 114
-----------------------------
Search Euler = 243.2 12.3 169.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1878
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3546 (4.77)
Highest Score (Z-score): 32.9743 (4.32)
Lowest Score (Z-score): -7.16029 (-4.09)
Finding symmetry equivalents...
Done
933 unique interpolated peaks in FTF
Storing points...
Done
933 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.463 0.097 0.035 32.9840 4.32
2 0.472 0.106 0.044 32.4348 4.21
3 0.488 0.388 0.022 31.0271 3.91
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.984042
2 32.434833
3 31.027090
4 30.716274
5 30.619313
6 30.613748
7 30.160009
8 29.755074
9 29.683538
10 29.532162
11 29.507534
12 29.442615
13 29.430267
14 29.412929
15 29.392175
16 29.080112
17 29.052784
18 28.815240
19 28.769211
20 28.576318
21 28.304584
22 28.300523
23 28.187688
24 28.143532
25 28.138934
26 27.982102
27 27.731793
28 27.698205
29 27.631650
30 27.601773
31 27.493948
32 27.317537
33 27.315416
34 27.304587
35 27.298531
36 27.151377
37 27.130869
38 27.103244
39 26.919126
40 26.894619
41 26.886331
42 26.876935
43 26.822722
44 26.742681
45 26.707430
46 26.618032
47 26.611655
48 26.610515
49 26.530296
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #59 of 114
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #59 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.463 0.097 0.035 +23.91 4.32 0 2 32.98/ 32.98
2 3 0.488 0.388 0.022 +22.37 3.91 6 1 31.03/ 31.03
3 5 0.330 0.162 0.456 +21.98 3.83 12 2 30.62/ 30.62
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.913647 2
2 22.373578 1
3 21.976206 2
$$
SET #4 of 32 TRIAL #60 of 114
-----------------------------
Search Euler = 192.7 16.6 52.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5452
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9318 (4.84)
Highest Score (Z-score): 32.4419 (4.24)
Lowest Score (Z-score): -8.95619 (-4.32)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.422 0.346 0.391 32.5706 4.27
2 0.888 0.392 0.258 31.3753 4.02
3 0.718 0.894 0.878 31.1949 3.98
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.570563
2 31.375275
3 31.194933
4 31.142703
5 30.300795
6 30.283530
7 30.049525
8 30.004755
9 29.968536
10 29.373591
11 29.354020
12 29.211808
13 29.192783
14 29.186774
15 29.178978
16 28.882630
17 28.743035
18 28.577524
19 28.388767
20 28.380117
21 28.088639
22 28.046222
23 27.978177
24 27.615253
25 27.432738
26 27.420335
27 27.137689
28 27.114567
29 27.099739
30 27.036312
31 26.835423
32 26.786102
33 26.782711
34 26.765175
35 26.739699
36 26.708124
37 26.675605
38 26.675240
39 26.568112
40 26.519865
41 26.500725
42 26.444189
43 26.442168
44 26.386599
45 26.337835
46 26.335790
47 26.322936
48 26.278936
49 26.270076
50 26.235091
51 26.070379
52 26.027971
53 25.972436
54 25.961947
55 25.879446
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #60 of 114
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #60 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.422 0.346 0.391 +24.04 4.27 0 1 32.57/ 32.57
2 3 0.718 0.894 0.878 +22.85 3.98 14 1 31.19/ 31.19
3 2 0.888 0.392 0.258 +22.64 4.02 10 1 31.38/ 31.38
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.038568 1
2 22.849554 1
3 22.637656 1
$$
SET #4 of 32 TRIAL #61 of 114
-----------------------------
Search Euler = 141.6 18.6 104.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7639
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6701 (5.07)
Highest Score (Z-score): 32.316 (4.07)
Lowest Score (Z-score): -11.2939 (-4.53)
Finding symmetry equivalents...
Done
860 unique interpolated peaks in FTF
Storing points...
Done
860 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 84 sites over 67.5% of top
84 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.772 0.162 0.567 32.5049 4.11
2 0.772 0.162 0.567 32.4996 4.11
3 0.607 0.739 0.973 32.3004 4.07
#SITES = 84: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.504866
2 32.499580
3 32.300415
4 31.872578
5 31.497518
6 30.751844
7 30.751296
8 30.672520
9 30.540233
10 30.521634
11 30.457961
12 30.060485
13 29.820075
14 29.807191
15 29.439988
16 29.387135
17 29.101185
18 28.624057
19 28.457806
20 28.442736
21 28.307514
22 28.263522
23 28.254677
24 28.117646
25 27.852958
26 27.831895
27 27.816733
28 27.794456
29 27.776596
30 27.384046
31 27.373541
32 27.345770
33 27.213548
34 27.185082
35 26.943170
36 26.922464
37 26.806882
38 26.655025
39 26.635393
40 26.627436
41 26.590862
42 26.564078
43 26.552943
44 26.509596
45 26.486565
46 26.478184
47 26.410194
48 26.360629
49 26.319063
50 26.300952
51 26.293701
52 26.270964
53 26.254318
54 26.248375
55 26.240374
56 26.222284
57 26.220316
58 26.177100
59 26.095901
60 26.092571
61 26.081797
62 26.080524
63 26.065353
64 26.056064
65 26.036767
66 26.035209
67 26.034367
68 25.972091
69 25.962279
70 25.954341
71 25.942849
72 25.905762
73 25.896275
74 25.888031
75 25.884594
76 25.882858
77 25.868753
78 25.868221
79 25.868069
80 25.863487
81 25.856884
82 25.843925
83 25.773906
84 25.769313
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #61 of 114
0% 100%
|==| DONE
Top 84 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #61 of 114
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.772 0.162 0.567 +22.91 4.11 0 2 32.50/ 32.50
2 4 0.760 0.268 0.479 +22.57 3.99 4 1 31.87/ 31.87
3 3 0.607 0.739 0.973 +22.56 4.07 15 1 32.30/ 32.30
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.909875 2
2 22.568644 1
3 22.564720 1
$$
SET #4 of 32 TRIAL #62 of 114
-----------------------------
Search Euler = 64.5 167.6 301.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8621
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8308 (4.77)
Highest Score (Z-score): 34.0662 (4.45)
Lowest Score (Z-score): -7.16671 (-4.19)
Finding symmetry equivalents...
Done
1055 unique interpolated peaks in FTF
Storing points...
Done
1055 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.575 0.008 0.977 34.1216 4.46
2 0.893 0.018 0.444 33.9983 4.43
3 0.567 0.997 0.976 33.8053 4.39
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.121633
2 33.998257
3 33.805333
4 32.224340
5 31.401913
6 30.903791
7 30.881045
8 29.803996
9 29.594729
10 29.587465
11 29.565647
12 29.408715
13 29.387196
14 29.329133
15 29.261044
16 29.011023
17 29.003196
18 28.876385
19 28.824835
20 28.682902
21 28.667932
22 28.568781
23 28.567036
24 28.558811
25 28.556889
26 28.428012
27 28.179316
28 28.157270
29 28.150786
30 28.147579
31 28.146801
32 28.143963
33 28.083759
34 27.777577
35 27.776991
36 27.772206
37 27.759680
38 27.742231
39 27.732247
40 27.575022
41 27.556919
42 27.535421
43 27.529675
44 27.427141
45 27.395690
46 27.332923
47 27.320682
48 27.294469
49 27.251118
50 27.241046
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #62 of 114
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #62 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.893 0.018 0.444 +24.50 4.43 0 1 34.00/ 34.00
2 1 0.575 0.008 0.977 +23.98 4.46 14 2 34.12/ 34.12
3 4 0.606 0.104 0.048 +22.14 4.06 13 1 32.22/ 32.22
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.500273 1
2 23.980857 2
3 22.143388 1
$$
SET #4 of 32 TRIAL #63 of 114
-----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9752
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.474 (4.92)
Highest Score (Z-score): 36.8393 (4.95)
Lowest Score (Z-score): -10.0651 (-4.58)
Finding symmetry equivalents...
Done
806 unique interpolated peaks in FTF
Storing points...
Done
806 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.247 0.085 0.022 36.8910 4.96
2 0.248 0.085 0.022 36.8809 4.96
3 0.249 0.087 0.023 36.7776 4.94
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.890960
2 36.880932
3 36.777569
4 31.969525
5 31.951870
6 31.557237
7 31.087224
8 31.071960
9 31.064519
10 30.547976
11 30.295544
12 29.857697
13 29.390831
14 29.384681
15 29.332357
16 29.210128
17 29.209779
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #63 of 114
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #63 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.248 0.085 0.022 +27.17 4.96 0 3 36.88/ 36.89
2 9 0.239 0.826 0.930 +22.82 3.78 5 2 31.06/ 31.06
3 6 0.645 0.863 0.445 +22.58 3.88 15 1 31.56/ 31.56
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.170539 3
2 22.822497 2
3 22.576292 1
$$
SET #4 of 32 TRIAL #64 of 114
-----------------------------
Search Euler = 196.2 173.0 240.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2359
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.715 (4.77)
Highest Score (Z-score): 34.935 (4.66)
Lowest Score (Z-score): -5.37165 (-3.79)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.825 0.935 0.529 35.0269 4.68
2 0.828 0.950 0.539 34.3180 4.53
3 0.348 0.922 0.546 33.6129 4.38
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.026854
2 34.318006
3 33.612923
4 33.490411
5 33.449377
6 33.284482
7 31.832110
8 31.825582
9 31.423929
10 31.019884
11 31.015424
12 30.986745
13 30.912665
14 30.874857
15 30.817535
16 30.632433
17 30.632118
18 30.626052
19 30.101239
20 29.877373
21 29.800594
22 29.789987
23 29.733173
24 29.587712
25 29.031560
26 29.015084
27 28.977067
28 28.964014
29 28.605493
30 28.596315
31 28.503977
32 28.496435
33 28.403021
34 28.339955
35 28.217092
36 28.191532
37 28.170254
38 28.116963
39 28.060985
40 27.927613
41 27.895311
42 27.874903
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #64 of 114
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #64 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.825 0.935 0.529 +24.53 4.68 0 2 35.03/ 35.03
2 6 0.511 0.451 0.039 +23.83 4.31 13 1 33.28/ 33.28
3 3 0.348 0.922 0.546 +22.78 4.38 10 1 33.61/ 33.61
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.534412 2
2 23.831916 1
3 22.777148 1
$$
SET #4 of 32 TRIAL #65 of 114
-----------------------------
Search Euler = 134.0 3.0 269.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1569
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0893 (4.86)
Highest Score (Z-score): 34.2972 (4.57)
Lowest Score (Z-score): -9.2909 (-4.40)
Finding symmetry equivalents...
Done
1030 unique interpolated peaks in FTF
Storing points...
Done
1030 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.466 0.068 0.029 34.3992 4.59
2 0.462 0.340 0.028 33.6051 4.43
3 0.461 0.339 0.028 33.5401 4.41
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.399190
2 33.605135
3 33.540138
4 32.619452
5 32.618251
6 30.491140
7 30.458150
8 30.452155
9 30.171862
10 30.166131
11 29.503119
12 29.483245
13 29.465130
14 29.460367
15 28.916897
16 28.879072
17 28.721990
18 28.714069
19 28.476486
20 28.259442
21 28.076535
22 28.056820
23 27.994331
24 27.966739
25 27.938725
26 27.863205
27 27.691250
28 27.668970
29 27.629843
30 27.576050
31 27.438377
32 27.426479
33 27.166182
34 27.161636
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #65 of 114
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #65 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.466 0.068 0.029 +23.80 4.59 0 1 34.40/ 34.40
2 3 0.461 0.339 0.028 +23.54 4.41 6 2 33.54/ 33.61
3 5 0.722 0.700 0.838 +22.79 4.22 12 2 32.62/ 32.62
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.798487 1
2 23.536412 2
3 22.789042 2
$$
SET #4 of 32 TRIAL #66 of 114
-----------------------------
Search Euler = 123.9 174.7 346.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9111
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7927 (4.75)
Highest Score (Z-score): 33.5958 (4.38)
Lowest Score (Z-score): -9.08583 (-4.61)
Finding symmetry equivalents...
Done
1056 unique interpolated peaks in FTF
Storing points...
Done
1056 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.563 0.031 0.956 33.6688 4.40
2 0.563 0.031 0.956 33.6640 4.40
3 0.305 0.066 0.578 33.0682 4.27
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.668755
2 33.663998
3 33.068192
4 32.705910
5 32.693990
6 32.312641
7 31.614677
8 31.594214
9 31.462833
10 31.443577
11 30.961183
12 30.508038
13 30.364752
14 29.937605
15 29.625255
16 29.397510
17 29.336206
18 29.174882
19 29.126103
20 29.110401
21 29.097512
22 29.000052
23 28.998327
24 28.725152
25 28.626935
26 28.453667
27 28.400572
28 28.393581
29 28.385951
30 28.344855
31 28.301600
32 28.131072
33 28.112913
34 28.105865
35 28.098256
36 28.097721
37 28.047600
38 28.040385
39 28.029972
40 28.015488
41 27.804269
42 27.744444
43 27.677595
44 27.629581
45 27.606916
46 27.593840
47 27.474917
48 27.417112
49 27.416691
50 27.392525
51 27.273310
52 27.272525
53 27.262438
54 27.134663
55 27.105681
56 27.029068
57 27.004024
58 26.924779
59 26.918673
60 26.894160
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #66 of 114
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #66 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.563 0.031 0.956 +24.68 4.40 0 2 33.67/ 33.67
2 3 0.305 0.066 0.578 +23.99 4.27 11 1 33.07/ 33.07
3 5 0.855 0.023 0.425 +22.84 4.19 14 3 32.69/ 32.71
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.677340 2
2 23.991729 1
3 22.841576 3
$$
SET #4 of 32 TRIAL #67 of 114
-----------------------------
Search Euler = 23.8 166.9 253.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7563
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5138 (4.83)
Highest Score (Z-score): 40.787 (5.85)
Lowest Score (Z-score): -9.15532 (-4.48)
Finding symmetry equivalents...
Done
1030 unique interpolated peaks in FTF
Storing points...
Done
1030 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There was 1 site over 67.5% of top
1 peak selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.587 0.025 0.997 40.9501 5.88
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.950051
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #67 of 114
0% 100%
|==| DONE
Top 1 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #67 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There was 1 peak
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.587 0.025 0.997 +31.09 5.88 0 1 40.95/ 40.95
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.093948 1
$$
SET #4 of 32 TRIAL #68 of 114
-----------------------------
Search Euler = 103.1 167.1 323.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4283
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1539 (4.60)
Highest Score (Z-score): 32.9649 (4.30)
Lowest Score (Z-score): -4.95621 (-3.93)
Finding symmetry equivalents...
Done
1062 unique interpolated peaks in FTF
Storing points...
Done
1062 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.567 0.025 0.966 33.1002 4.33
2 0.880 0.275 0.922 33.0177 4.31
3 0.880 0.275 0.922 32.9956 4.31
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.100197
2 33.017699
3 32.995559
4 32.745844
5 31.784539
6 31.736198
7 31.383044
8 31.368053
9 31.367470
10 31.331875
11 30.667808
12 30.562697
13 30.559698
14 30.505269
15 30.354737
16 30.351908
17 30.170707
18 30.163463
19 30.123095
20 29.895833
21 29.881321
22 29.791621
23 29.770032
24 29.726561
25 29.721835
26 29.673555
27 29.659533
28 29.656624
29 29.506768
30 29.498163
31 29.092169
32 29.031962
33 28.869149
34 28.805261
35 28.771811
36 28.521391
37 28.518200
38 28.209435
39 28.162366
40 28.133249
41 27.448099
42 27.317040
43 27.262221
44 27.219455
45 27.211387
46 27.074653
47 27.070595
48 27.040556
49 27.027218
50 26.998918
51 26.968618
52 26.936203
53 26.929249
54 26.909473
55 26.831573
56 26.819592
57 26.757132
58 26.637539
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #68 of 114
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #68 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.567 0.025 0.966 +24.06 4.33 0 1 33.10/ 33.10
2 2 0.880 0.275 0.922 +24.01 4.31 6 3 33.02/ 33.02
3 5 0.287 0.555 0.088 +22.85 4.05 10 3 31.78/ 31.78
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.061140 1
2 24.009167 3
3 22.845487 3
$$
SET #4 of 32 TRIAL #69 of 114
-----------------------------
Search Euler = 66.2 4.5 170.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7866
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3512 (4.85)
Highest Score (Z-score): 41.9052 (6.09)
Lowest Score (Z-score): -9.86332 (-4.58)
Finding symmetry equivalents...
Done
909 unique interpolated peaks in FTF
Storing points...
Done
909 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 3 sites over 67.5% of top
3 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.069 0.062 0.049 42.0829 6.13
2 0.069 0.062 0.048 42.0411 6.12
3 0.439 0.490 0.489 32.4228 4.14
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 42.082859
2 42.041108
3 32.422821
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #69 of 114
0% 100%
|==| DONE
Top 3 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #69 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 2 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.069 0.062 0.049 +31.91 6.13 0 2 42.08/ 42.08
2 3 0.439 0.490 0.489 +20.65 4.14 12 1 32.42/ 32.42
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.913261 2
2 20.647663 1
$$
SET #4 of 32 TRIAL #70 of 114
-----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6241
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7054 (4.75)
Highest Score (Z-score): 38.5203 (5.43)
Lowest Score (Z-score): -9.04914 (-4.58)
Finding symmetry equivalents...
Done
960 unique interpolated peaks in FTF
Storing points...
Done
960 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 3 sites over 67.5% of top
3 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.513 0.019 0.956 38.7029 5.47
2 0.219 0.564 0.189 31.9174 4.04
3 0.219 0.565 0.189 31.8831 4.03
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.702876
2 31.917358
3 31.883051
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #70 of 114
0% 100%
|==| DONE
Top 3 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #70 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 2 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.513 0.019 0.956 +28.68 5.47 0 1 38.70/ 38.70
2 3 0.219 0.565 0.189 +22.81 4.03 12 2 31.88/ 31.92
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.675791 1
2 22.809795 2
$$
SET #4 of 32 TRIAL #71 of 114
-----------------------------
Search Euler = 96.8 166.4 322.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4993
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8982 (4.66)
Highest Score (Z-score): 34.1553 (4.56)
Lowest Score (Z-score): -6.64908 (-4.19)
Finding symmetry equivalents...
Done
1053 unique interpolated peaks in FTF
Storing points...
Done
1053 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.900 0.277 0.922 34.3194 4.59
2 0.900 0.278 0.922 34.2962 4.59
3 0.570 0.027 0.966 34.0343 4.53
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.319423
2 34.296154
3 34.034336
4 32.347999
5 32.287433
6 31.698216
7 31.359659
8 31.348147
9 31.325120
10 31.234597
11 31.000079
12 30.996999
13 30.308077
14 30.205234
15 30.182933
16 30.178833
17 30.074521
18 30.065371
19 29.898088
20 29.865637
21 29.768144
22 29.748353
23 29.603119
24 29.545020
25 29.433752
26 29.421133
27 29.379265
28 29.364601
29 29.354199
30 29.100467
31 29.093042
32 28.899392
33 28.876701
34 28.768395
35 28.749004
36 28.742316
37 28.735526
38 28.682658
39 28.625414
40 28.588414
41 28.575176
42 28.544150
43 28.492840
44 28.481786
45 28.479477
46 28.222133
47 28.169279
48 28.075355
49 28.006713
50 27.955983
51 27.894370
52 27.869901
53 27.869349
54 27.753423
55 27.638605
56 27.630114
57 27.617340
58 27.464028
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #71 of 114
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #71 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.900 0.278 0.922 +25.23 4.59 0 2 34.30/ 34.32
2 3 0.570 0.027 0.966 +24.90 4.53 7 1 34.03/ 34.03
3 5 0.288 0.549 0.084 +23.14 4.16 7 3 32.29/ 32.35
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.228017 2
2 24.903414 1
3 23.140042 3
$$
SET #4 of 32 TRIAL #72 of 114
-----------------------------
Search Euler = 263.6 21.1 147.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8474
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0305 (4.77)
Highest Score (Z-score): 32.1708 (4.22)
Lowest Score (Z-score): -12.4908 (-5.14)
Finding symmetry equivalents...
Done
1023 unique interpolated peaks in FTF
Storing points...
Done
1023 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.468 0.103 0.042 32.2316 4.23
2 0.468 0.104 0.041 32.1856 4.22
3 0.460 0.105 0.030 31.9738 4.18
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.231559
2 32.185622
3 31.973775
4 31.381377
5 30.464928
6 30.137093
7 30.127127
8 30.059634
9 30.025603
10 28.919577
11 28.776695
12 28.534869
13 28.472475
14 28.265336
15 28.149608
16 27.739479
17 27.730967
18 27.720533
19 27.703693
20 27.592117
21 27.562245
22 27.555789
23 27.395833
24 27.389828
25 27.353259
26 27.278451
27 27.267210
28 27.264745
29 27.236940
30 27.228221
31 27.214605
32 27.145033
33 27.144052
34 27.121156
35 27.079880
36 26.972773
37 26.965914
38 26.954527
39 26.939248
40 26.934127
41 26.932465
42 26.928067
43 26.927105
44 26.745375
45 26.733621
46 26.620752
47 26.549212
48 26.495092
49 26.454976
50 26.406336
51 26.379821
52 26.139252
53 26.097258
54 25.988936
55 25.988216
56 25.978675
57 25.970469
58 25.964705
59 25.963231
60 25.939401
61 25.869216
62 25.817394
63 25.813785
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #72 of 114
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #72 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.468 0.104 0.041 +22.70 4.22 0 4 32.19/ 32.23
2 9 0.224 0.141 0.976 +22.66 3.77 6 2 30.03/ 30.06
3 6 0.214 0.867 0.031 +21.54 3.79 5 2 30.14/ 30.14
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.702333 4
2 22.658119 2
3 21.544602 2
$$
SET #4 of 32 TRIAL #73 of 114
-----------------------------
Search Euler = 59.7 5.5 349.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.78
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9564 (4.75)
Highest Score (Z-score): 31.811 (4.18)
Lowest Score (Z-score): -7.12843 (-4.02)
Finding symmetry equivalents...
Done
1116 unique interpolated peaks in FTF
Storing points...
Done
1116 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.468 0.087 0.033 31.8748 4.19
2 0.693 0.002 0.964 31.4684 4.11
3 0.693 0.002 0.964 31.4536 4.10
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.874842
2 31.468389
3 31.453597
4 31.197638
5 30.598039
6 30.500895
7 30.486401
8 30.379277
9 30.325590
10 30.321469
11 30.112275
12 30.094177
13 30.080994
14 29.968859
15 29.966980
16 29.526981
17 29.218677
18 29.049779
19 28.976939
20 28.772789
21 28.737288
22 28.708049
23 28.687607
24 28.488695
25 28.434804
26 28.345075
27 28.320314
28 28.148996
29 28.112308
30 27.705866
31 27.688684
32 27.635492
33 27.452179
34 27.315982
35 27.234624
36 27.221705
37 27.215089
38 27.205832
39 27.174721
40 27.123164
41 27.036625
42 26.984669
43 26.981657
44 26.937303
45 26.774296
46 26.766324
47 26.709376
48 26.641255
49 26.583457
50 26.548602
51 26.543171
52 26.529262
53 26.510015
54 26.504018
55 26.330655
56 26.324585
57 26.022114
58 26.004110
59 25.984581
60 25.982477
61 25.969079
62 25.909121
63 25.906324
64 25.776599
65 25.739412
66 25.709904
67 25.687428
68 25.659402
69 25.653206
70 25.645049
71 25.641307
72 25.635970
73 25.608865
74 25.576608
75 25.522866
76 25.487692
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #73 of 114
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #73 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 12 0.679 0.960 0.924 +22.47 3.82 0 2 30.09/ 30.38
2 9 0.938 0.005 0.101 +22.42 3.87 6 2 30.33/ 30.33
3 1 0.468 0.087 0.033 +22.34 4.19 7 1 31.87/ 31.87
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.473260 2
2 22.418316 2
3 22.336202 1
$$
SET #4 of 32 TRIAL #74 of 114
-----------------------------
Search Euler = 90.0 144.1 318.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9548
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7819 (4.62)
Highest Score (Z-score): 33.222 (4.42)
Lowest Score (Z-score): -9.59151 (-4.84)
Finding symmetry equivalents...
Done
927 unique interpolated peaks in FTF
Storing points...
Done
927 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.864 0.250 0.916 33.3557 4.45
2 0.846 0.112 0.127 32.7151 4.31
3 0.351 0.024 0.945 31.8977 4.13
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.355708
2 32.715085
3 31.897747
4 31.871867
5 31.268017
6 31.263849
7 31.033488
8 30.920038
9 30.848147
10 30.643586
11 30.572361
12 30.514281
13 29.765866
14 29.736224
15 29.414830
16 29.054356
17 28.958023
18 28.927969
19 28.832972
20 28.812502
21 28.798995
22 28.782291
23 27.700674
24 27.681954
25 27.644806
26 27.587797
27 27.449030
28 27.446306
29 27.217424
30 27.160492
31 27.137257
32 27.090048
33 27.069825
34 27.063840
35 26.920882
36 26.757956
37 26.712096
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #74 of 114
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #74 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.864 0.250 0.916 +24.59 4.45 0 1 33.36/ 33.36
2 2 0.846 0.112 0.127 +23.60 4.31 7 1 32.72/ 32.72
3 4 0.350 0.023 0.944 +23.57 4.13 10 2 31.87/ 31.90
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.586753 1
2 23.599746 1
3 23.565426 2
$$
SET #4 of 32 TRIAL #75 of 114
-----------------------------
Search Euler = 274.7 92.0 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2582
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8846 (4.57)
Highest Score (Z-score): 31.37 (4.04)
Lowest Score (Z-score): -6.24728 (-4.19)
Finding symmetry equivalents...
Done
1044 unique interpolated peaks in FTF
Storing points...
Done
1044 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 99 sites over 67.5% of top
99 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.243 0.338 0.010 31.4241 4.06
2 0.885 0.077 0.248 30.5156 3.86
3 0.873 0.971 0.475 30.4456 3.84
#SITES = 99: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.424059
2 30.515589
3 30.445561
4 30.420831
5 30.101352
6 30.030687
7 29.979793
8 29.965423
9 29.956090
10 29.886029
11 29.880660
12 29.865764
13 29.850443
14 29.777428
15 29.438029
16 29.150720
17 28.995608
18 28.504858
19 28.494378
20 28.314887
21 28.302710
22 28.295362
23 28.266078
24 28.183133
25 28.150098
26 28.033698
27 27.915776
28 27.901982
29 27.801085
30 27.794925
31 27.757870
32 27.697886
33 27.530198
34 27.427018
35 27.426226
36 27.424378
37 27.344077
38 27.083477
39 27.062846
40 27.047397
41 27.008360
42 26.978479
43 26.957888
44 26.772684
45 26.744378
46 26.662410
47 26.658869
48 26.630050
49 26.584005
50 26.561000
51 26.423052
52 26.391656
53 26.371061
54 26.321433
55 26.319688
56 26.315064
57 26.303264
58 26.244119
59 26.226006
60 26.221609
61 26.214078
62 26.139435
63 26.106106
64 26.105868
65 26.070320
66 25.982596
67 25.979167
68 25.975539
69 25.925831
70 25.901576
71 25.895991
72 25.873909
73 25.860426
74 25.860146
75 25.833475
76 25.821870
77 25.803216
78 25.802511
79 25.742053
80 25.709954
81 25.685346
82 25.634411
83 25.628130
84 25.582689
85 25.569584
86 25.568593
87 25.559234
88 25.538556
89 25.537664
90 25.534670
91 25.517175
92 25.510596
93 25.489469
94 25.477387
95 25.467986
96 25.425530
97 25.423107
98 25.417190
99 25.404698
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #75 of 114
0% 100%
|==| DONE
Top 99 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #75 of 114
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.243 0.338 0.010 +22.75 4.06 0 1 31.42/ 31.42
2 5 0.418 0.477 0.480 +22.67 3.77 12 1 30.10/ 30.10
3 8 0.417 0.440 0.960 +21.51 3.74 4 2 29.97/ 29.97
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.747987 1
2 22.669457 1
3 21.509595 2
$$
SET #4 of 32 TRIAL #76 of 114
-----------------------------
Search Euler = 273.1 60.3 320.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9883
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5178 (4.82)
Highest Score (Z-score): 34.0815 (4.68)
Lowest Score (Z-score): -7.82653 (-4.01)
Finding symmetry equivalents...
Done
934 unique interpolated peaks in FTF
Storing points...
Done
934 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.089 0.486 0.002 34.3091 4.72
2 0.613 0.229 0.028 32.5118 4.35
3 0.612 0.228 0.027 32.5071 4.35
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.309120
2 32.511772
3 32.507085
4 32.236356
5 31.880131
6 31.247258
7 30.224750
8 30.220983
9 29.284807
10 29.258686
11 28.987092
12 28.897480
13 28.852918
14 28.762831
15 28.753765
16 28.559410
17 28.459945
18 28.354662
19 28.311335
20 28.274369
21 28.119398
22 27.968025
23 27.842268
24 27.779242
25 27.750589
26 27.596537
27 27.591612
28 27.377804
29 27.377415
30 27.337160
31 27.334593
32 27.295760
33 27.251201
34 27.148233
35 27.103482
36 27.089075
37 27.008477
38 27.001798
39 26.971785
40 26.955590
41 26.955551
42 26.948182
43 26.915640
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #76 of 114
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #76 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.089 0.486 0.002 +24.73 4.72 0 1 34.31/ 34.31
2 3 0.612 0.228 0.027 +24.08 4.35 9 4 32.51/ 32.51
3 5 0.586 0.477 0.992 +22.62 4.22 10 1 31.88/ 31.88
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.734961 1
2 24.079523 4
3 22.618230 1
$$
SET #4 of 32 TRIAL #77 of 114
-----------------------------
Search Euler = 116.8 108.7 155.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0142
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5602 (4.82)
Highest Score (Z-score): 32.1213 (4.26)
Lowest Score (Z-score): -11.3377 (-4.75)
Finding symmetry equivalents...
Done
740 unique interpolated peaks in FTF
Storing points...
Done
740 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.676 0.051 0.110 32.2564 4.29
2 0.677 0.051 0.110 32.2556 4.29
3 0.621 0.877 0.440 30.7767 3.98
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.256362
2 32.255605
3 30.776730
4 30.757014
5 29.820652
6 29.671777
7 29.622059
8 29.459395
9 29.068563
10 29.054590
11 28.990631
12 28.979539
13 27.904020
14 27.889877
15 27.745347
16 27.489262
17 27.317939
18 27.313254
19 27.174719
20 27.108008
21 27.103599
22 27.000859
23 26.974384
24 26.864551
25 26.767251
26 26.766904
27 26.754026
28 26.748292
29 26.570803
30 26.522084
31 26.516341
32 26.432732
33 26.243629
34 26.230740
35 26.189269
36 25.972009
37 25.966199
38 25.888026
39 25.798402
40 25.777363
41 25.761522
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #77 of 114
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #77 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.676 0.051 0.110 +22.73 4.29 0 2 32.26/ 32.26
2 3 0.621 0.877 0.440 +22.72 3.98 10 2 30.78/ 30.78
3 5 0.477 0.063 0.014 +21.19 3.78 5 1 29.82/ 29.82
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.725293 2
2 22.718498 2
3 21.189137 1
$$
SET #4 of 32 TRIAL #78 of 114
-----------------------------
Search Euler = 276.7 112.6 124.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9056
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0389 (4.82)
Highest Score (Z-score): 33.9747 (4.55)
Lowest Score (Z-score): -7.09857 (-3.97)
Finding symmetry equivalents...
Done
880 unique interpolated peaks in FTF
Storing points...
Done
880 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.506 0.940 0.964 34.1864 4.59
2 0.504 0.942 0.968 34.1759 4.59
3 0.505 0.942 0.967 34.1342 4.58
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.186435
2 34.175899
3 34.134177
4 31.462084
5 31.454613
6 31.420186
7 30.801512
8 30.790096
9 30.080967
10 29.914820
11 29.382457
12 29.269316
13 29.250880
14 29.214011
15 29.004313
16 28.778081
17 28.752863
18 28.737163
19 28.733973
20 28.657577
21 28.645503
22 28.436029
23 28.386859
24 28.376096
25 28.368277
26 28.363315
27 28.317011
28 28.192673
29 27.697217
30 27.119246
31 27.011342
32 27.001115
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #78 of 114
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #78 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 8 0.808 0.464 0.992 +22.97 3.89 0 2 30.79/ 30.80
2 1 0.506 0.940 0.964 +22.81 4.59 9 3 34.19/ 34.19
3 4 0.232 0.212 0.986 +22.28 4.03 10 3 31.46/ 31.46
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.967565 2
2 22.812722 3
3 22.275624 3
$$
SET #4 of 32 TRIAL #79 of 114
-----------------------------
Search Euler = 317.0 177.1 190.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7738
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5512 (4.88)
Highest Score (Z-score): 33.2279 (4.44)
Lowest Score (Z-score): -10.182 (-4.46)
Finding symmetry equivalents...
Done
956 unique interpolated peaks in FTF
Storing points...
Done
956 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.874 0.005 0.434 33.2728 4.45
2 0.873 0.005 0.434 33.2630 4.45
3 0.962 0.314 0.869 29.5372 3.69
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.272830
2 33.263011
3 29.537200
4 29.384913
5 29.021568
6 28.993359
7 28.983273
8 28.980608
9 28.897584
10 28.881812
11 28.875801
12 28.807009
13 28.806616
14 28.512204
15 28.497987
16 28.433547
17 28.365995
18 28.345807
19 27.983452
20 27.675062
21 27.595341
22 27.432788
23 27.432599
24 27.359306
25 27.275049
26 27.167531
27 27.141081
28 27.073524
29 27.069025
30 26.997160
31 26.982542
32 26.921458
33 26.870031
34 26.847555
35 26.835504
36 26.610113
37 26.566289
38 26.533548
39 26.502690
40 26.502389
41 26.471348
42 26.463140
43 26.447753
44 26.442339
45 26.438030
46 26.414998
47 26.403702
48 26.393328
49 26.376156
50 26.349858
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #79 of 114
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #79 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.874 0.005 0.434 +23.90 4.45 0 2 33.27/ 33.27
2 3 0.962 0.314 0.869 +19.83 3.69 12 1 29.54/ 29.54
3 10 0.341 0.200 0.067 +19.76 3.55 14 2 28.88/ 28.88
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.904982 2
2 19.828839 1
3 19.759319 2
$$
SET #4 of 32 TRIAL #80 of 114
-----------------------------
Search Euler = 90.1 140.9 313.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6307
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3668 (4.65)
Highest Score (Z-score): 32.6107 (4.35)
Lowest Score (Z-score): -9.28911 (-4.66)
Finding symmetry equivalents...
Done
1001 unique interpolated peaks in FTF
Storing points...
Done
1001 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.352 0.031 0.951 32.7741 4.39
2 0.527 0.472 0.066 32.2946 4.29
3 0.528 0.472 0.066 32.2919 4.29
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.774060
2 32.294590
3 32.291857
4 31.785209
5 30.260236
6 30.239331
7 29.877878
8 29.861285
9 29.726416
10 29.690885
11 29.133883
12 29.069461
13 29.034984
14 28.825543
15 28.818948
16 28.512365
17 28.485028
18 28.250284
19 28.235407
20 28.139732
21 28.043920
22 27.951653
23 27.948053
24 27.945152
25 27.898175
26 27.888351
27 27.789483
28 27.740843
29 27.714754
30 27.668111
31 27.623704
32 27.570073
33 27.534646
34 27.470152
35 27.458220
36 27.339251
37 27.338499
38 27.333633
39 27.314154
40 27.241356
41 27.177374
42 27.136016
43 27.106596
44 26.826581
45 26.778254
46 26.761910
47 26.692275
48 26.514056
49 26.497106
50 26.492395
51 26.488282
52 26.468490
53 26.456283
54 26.452199
55 26.428429
56 26.381953
57 26.365451
58 26.351210
59 26.278146
60 26.267833
61 26.258534
62 26.213634
63 26.194942
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #80 of 114
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #80 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.527 0.472 0.066 +24.04 4.29 0 2 32.29/ 32.29
2 1 0.352 0.031 0.951 +23.81 4.39 8 1 32.77/ 32.77
3 4 0.862 0.247 0.917 +23.17 4.18 11 1 31.79/ 31.79
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.037906 2
2 23.812269 1
3 23.167382 1
$$
SET #4 of 32 TRIAL #81 of 114
-----------------------------
Search Euler = 8.6 159.9 256.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2169
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3389 (4.92)
Highest Score (Z-score): 32.3981 (4.28)
Lowest Score (Z-score): -8.27513 (-3.99)
Finding symmetry equivalents...
Done
870 unique interpolated peaks in FTF
Storing points...
Done
870 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.636 0.374 0.072 32.5823 4.32
2 0.637 0.375 0.072 32.5738 4.32
3 0.200 0.061 0.398 30.5900 3.91
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.582308
2 32.573828
3 30.590017
4 30.582229
5 30.323180
6 30.292594
7 30.036312
8 29.871231
9 29.568996
10 29.426426
11 29.210456
12 29.193079
13 29.117334
14 29.104270
15 29.086663
16 29.086588
17 29.052291
18 28.743589
19 28.728356
20 28.676689
21 28.195907
22 28.158472
23 28.067396
24 27.959611
25 27.952202
26 27.936319
27 27.804751
28 27.620571
29 27.619963
30 27.579550
31 27.357792
32 27.113519
33 26.918887
34 26.600530
35 26.599239
36 26.401449
37 26.329492
38 26.328270
39 26.219993
40 26.192239
41 26.139512
42 26.052138
43 26.048829
44 25.904905
45 25.882105
46 25.839778
47 25.807696
48 25.795285
49 25.780948
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #81 of 114
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #81 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.637 0.375 0.072 +24.30 4.32 0 2 32.57/ 32.58
2 4 0.200 0.062 0.399 +21.32 3.91 13 2 30.58/ 30.59
3 7 0.883 0.054 0.386 +21.27 3.80 13 1 30.04/ 30.04
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.304732 2
2 21.315858 2
3 21.271248 1
$$
SET #4 of 32 TRIAL #82 of 114
-----------------------------
Search Euler = 275.2 132.5 140.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2383
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0986 (4.66)
Highest Score (Z-score): 32.8849 (4.46)
Lowest Score (Z-score): -5.71433 (-3.82)
Finding symmetry equivalents...
Done
997 unique interpolated peaks in FTF
Storing points...
Done
997 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.319 0.162 0.005 32.9303 4.47
2 0.782 0.790 0.843 32.5526 4.39
3 0.798 0.465 0.972 32.5042 4.38
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.930280
2 32.552627
3 32.504184
4 32.118582
5 31.777514
6 29.516592
7 28.714005
8 28.677111
9 28.183604
10 27.890200
11 27.838118
12 27.800962
13 27.764703
14 27.512582
15 27.442157
16 27.364211
17 26.861055
18 26.825504
19 26.789753
20 26.784619
21 26.674411
22 26.605804
23 26.597329
24 26.534969
25 26.528666
26 26.498791
27 26.496549
28 26.458401
29 26.434674
30 26.416217
31 26.396785
32 26.394880
33 26.234267
34 26.183097
35 26.169079
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #82 of 114
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #82 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.319 0.162 0.005 +24.25 4.47 0 1 32.93/ 32.93
2 2 0.782 0.790 0.843 +23.61 4.39 10 1 32.55/ 32.55
3 3 0.798 0.465 0.972 +23.60 4.38 9 1 32.50/ 32.50
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.251878 1
2 23.609307 1
3 23.599663 1
$$
SET #4 of 32 TRIAL #83 of 114
-----------------------------
Search Euler = 246.6 81.3 349.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2447
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9615 (4.80)
Highest Score (Z-score): 33.2666 (4.44)
Lowest Score (Z-score): -6.26056 (-3.79)
Finding symmetry equivalents...
Done
854 unique interpolated peaks in FTF
Storing points...
Done
854 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.370 0.961 0.985 33.4971 4.48
2 0.370 0.960 0.985 33.4840 4.48
3 0.149 0.924 0.033 31.5500 4.08
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.497072
2 33.484046
3 31.549966
4 30.326555
5 30.326135
6 30.312151
7 30.294659
8 30.282292
9 29.995024
10 29.825996
11 29.823014
12 28.455888
13 28.438680
14 28.424425
15 28.423760
16 28.405651
17 28.254185
18 28.236266
19 28.039991
20 27.976799
21 27.894503
22 27.889470
23 27.615177
24 27.593574
25 27.566755
26 27.565333
27 27.495643
28 27.442074
29 27.439694
30 27.434626
31 27.432352
32 27.149498
33 27.134441
34 27.087179
35 27.074026
36 27.060103
37 27.050423
38 27.040685
39 27.031615
40 27.010285
41 26.836487
42 26.826673
43 26.822540
44 26.820867
45 26.624389
46 26.621854
47 26.594437
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #83 of 114
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #83 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.370 0.960 0.985 +22.19 4.48 0 2 33.48/ 33.50
2 3 0.149 0.924 0.033 +22.18 4.08 5 1 31.55/ 31.55
3 8 0.383 0.910 0.001 +22.08 3.81 1 1 30.28/ 30.28
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.189047 2
2 22.178717 1
3 22.077789 1
$$
SET #4 of 32 TRIAL #84 of 114
-----------------------------
Search Euler = 98.7 63.3 316.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7432
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0521 (4.42)
Highest Score (Z-score): 32.7079 (4.45)
Lowest Score (Z-score): -4.11433 (-3.89)
Finding symmetry equivalents...
Done
1087 unique interpolated peaks in FTF
Storing points...
Done
1087 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.936 0.646 0.002 32.8871 4.49
2 0.935 0.645 0.002 32.8530 4.48
3 0.239 0.239 0.061 31.8986 4.27
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.887058
2 32.852951
3 31.898596
4 31.868108
5 30.667488
6 30.521387
7 30.495837
8 30.182664
9 30.168396
10 30.156031
11 30.057541
12 28.869606
13 28.228081
14 28.196670
15 28.153237
16 28.131941
17 28.048902
18 27.922134
19 27.848197
20 27.663214
21 27.658315
22 27.651263
23 27.607275
24 27.460306
25 27.447772
26 27.438028
27 27.429851
28 27.419371
29 27.412831
30 27.312666
31 27.298649
32 27.240045
33 27.221735
34 27.186868
35 27.185319
36 27.173789
37 27.120678
38 26.934025
39 26.918756
40 26.918153
41 26.904628
42 26.824226
43 26.807765
44 26.687903
45 26.577025
46 26.535958
47 26.522380
48 26.509955
49 26.496172
50 26.468507
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #84 of 114
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #84 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.936 0.646 0.002 +23.08 4.49 0 2 32.89/ 32.89
2 3 0.239 0.239 0.061 +22.37 4.27 10 2 31.90/ 31.90
3 7 0.725 0.581 0.964 +22.00 3.95 4 2 30.50/ 30.52
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.079036 2
2 22.365307 2
3 21.998935 2
$$
SET #4 of 32 TRIAL #85 of 114
-----------------------------
Search Euler = 236.1 89.9 354.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6881
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6948 (4.84)
Highest Score (Z-score): 30.1383 (3.81)
Lowest Score (Z-score): -8.07907 (-4.09)
Finding symmetry equivalents...
Done
764 unique interpolated peaks in FTF
Storing points...
Done
764 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 121 sites over 67.5% of top
121 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.900 0.041 0.384 30.2550 3.83
2 0.901 0.042 0.384 30.2441 3.83
3 0.382 0.970 0.981 30.0923 3.80
#SITES = 121: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.255018
2 30.244058
3 30.092316
4 29.974519
5 29.761877
6 29.180337
7 29.165034
8 28.532916
9 28.279468
10 28.124185
11 28.066934
12 28.001218
13 27.983696
14 27.976320
15 27.960311
16 27.928458
17 27.839871
18 27.769906
19 27.723411
20 27.627490
21 27.587164
22 27.584418
23 27.560648
24 27.518296
25 27.494232
26 27.208629
27 27.193667
28 27.111745
29 27.110338
30 26.967358
31 26.925433
32 26.645597
33 26.638772
34 26.633601
35 26.621129
36 26.452945
37 26.413304
38 26.304597
39 26.266518
40 26.204575
41 26.153082
42 26.139674
43 25.980243
44 25.934537
45 25.926397
46 25.925138
47 25.845025
48 25.835490
49 25.834791
50 25.783201
51 25.776818
52 25.776541
53 25.775292
54 25.766373
55 25.755289
56 25.752068
57 25.749306
58 25.719867
59 25.684919
60 25.592157
61 25.584418
62 25.581518
63 25.573168
64 25.571111
65 25.566683
66 25.555827
67 25.546736
68 25.441570
69 25.407045
70 25.398589
71 25.397417
72 25.394591
73 25.394379
74 25.393375
75 25.386291
76 25.354836
77 25.335322
78 25.329608
79 25.315470
80 25.281069
81 25.242535
82 25.232353
83 25.177204
84 25.159293
85 25.126861
86 25.084434
87 25.078919
88 25.022313
89 25.019095
90 25.008912
91 25.008110
92 25.008081
93 24.970292
94 24.955237
95 24.947165
96 24.876602
97 24.849088
98 24.812006
99 24.785738
100 24.777748
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #85 of 114
0% 100%
|==| DONE
Top 121 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #85 of 114
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 70 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.884 0.033 0.379 +21.02 3.78 0 4 29.97/ 30.26
2 7 0.925 0.089 0.758 +20.67 3.61 10 2 29.17/ 29.18
3 20 0.948 0.946 0.014 +19.80 3.29 10 1 27.63/ 27.63
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.021664 4
2 20.669686 2
3 19.801102 1
$$
SET #4 of 32 TRIAL #86 of 114
-----------------------------
Search Euler = 273.4 110.7 118.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8782
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9272 (4.79)
Highest Score (Z-score): 33.5761 (4.52)
Lowest Score (Z-score): -8.38901 (-4.24)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.496 0.935 0.966 33.6164 4.53
2 0.225 0.204 0.986 32.0239 4.20
3 0.277 0.001 0.004 31.0215 3.99
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.616401
2 32.023948
3 31.021530
4 30.430223
5 29.623257
6 29.584941
7 29.581791
8 29.428600
9 29.419555
10 29.167852
11 29.139322
12 28.722538
13 28.216259
14 28.194582
15 27.956636
16 27.831800
17 27.444731
18 27.425698
19 27.273352
20 27.209433
21 27.080250
22 27.004959
23 26.921757
24 26.770651
25 26.754476
26 26.754260
27 26.697542
28 26.669764
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #86 of 114
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #86 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.225 0.204 0.986 +23.09 4.20 0 1 32.02/ 32.02
2 3 0.277 0.001 0.004 +22.72 3.99 5 1 31.02/ 31.02
3 1 0.496 0.935 0.966 +22.33 4.53 10 1 33.62/ 33.62
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.091923 1
2 22.722788 1
3 22.328666 1
$$
SET #4 of 32 TRIAL #87 of 114
-----------------------------
Search Euler = 78.6 78.4 329.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.718
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7633 (4.87)
Highest Score (Z-score): 34.3855 (4.64)
Lowest Score (Z-score): -8.07078 (-4.07)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.509 0.956 0.211 34.5680 4.68
2 0.509 0.957 0.211 34.5540 4.68
3 0.663 0.793 0.900 30.1839 3.78
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.568029
2 34.553994
3 30.183939
4 30.088321
5 29.429683
6 29.295963
7 29.265167
8 29.164466
9 29.158685
10 29.028600
11 29.007361
12 28.744342
13 28.737184
14 28.408041
15 28.376312
16 28.180890
17 28.114754
18 28.111690
19 28.073458
20 28.066749
21 28.041795
22 27.823430
23 27.807409
24 27.790465
25 27.779155
26 27.769035
27 27.744183
28 27.708046
29 27.684455
30 27.683314
31 27.682455
32 27.678075
33 27.665241
34 27.623378
35 27.431076
36 27.420693
37 27.378078
38 27.358565
39 27.316175
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #87 of 114
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #87 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.509 0.956 0.211 +25.51 4.68 0 2 34.57/ 34.57
2 4 0.395 0.068 0.735 +20.53 3.76 14 1 30.09/ 30.09
3 8 0.936 0.494 0.362 +20.32 3.57 10 2 29.16/ 29.16
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.511862 2
2 20.530670 1
3 20.318232 2
$$
SET #4 of 32 TRIAL #88 of 114
-----------------------------
Search Euler = 229.7 176.2 100.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5738
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2857 (4.88)
Highest Score (Z-score): 35.1401 (4.89)
Lowest Score (Z-score): -15.3729 (-5.46)
Finding symmetry equivalents...
Done
1005 unique interpolated peaks in FTF
Storing points...
Done
1005 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.877 0.008 0.435 35.1528 4.89
2 0.523 0.435 0.027 29.9820 3.83
3 0.551 0.992 0.946 29.7955 3.79
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.152833
2 29.982010
3 29.795492
4 28.367800
5 28.195522
6 27.962254
7 27.914702
8 27.868617
9 27.784443
10 27.766376
11 27.593160
12 27.567699
13 27.549257
14 27.465059
15 27.440516
16 27.401669
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #88 of 114
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #88 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.877 0.008 0.435 +26.00 4.89 0 1 35.15/ 35.15
2 2 0.523 0.435 0.027 +21.68 3.83 13 1 29.98/ 29.98
3 3 0.551 0.992 0.946 +20.02 3.79 14 1 29.80/ 29.80
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.995029 1
2 21.681498 1
3 20.021290 1
$$
SET #4 of 32 TRIAL #89 of 114
-----------------------------
Search Euler = 264.1 109.0 120.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2915
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6497 (4.78)
Highest Score (Z-score): 31.1447 (4.07)
Lowest Score (Z-score): -7.23679 (-3.95)
Finding symmetry equivalents...
Done
1006 unique interpolated peaks in FTF
Storing points...
Done
1006 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.816 0.007 0.482 31.2211 4.09
2 0.815 0.005 0.481 31.2072 4.09
3 0.833 0.025 0.487 30.6416 3.97
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.221119
2 31.207243
3 30.641618
4 30.205358
5 30.182746
6 29.845085
7 29.454419
8 29.177669
9 29.066248
10 28.987501
11 28.925244
12 28.915905
13 28.847239
14 28.845361
15 28.840776
16 28.817610
17 28.721453
18 28.571840
19 28.535981
20 28.428462
21 28.287394
22 28.241254
23 27.755518
24 27.739872
25 27.738440
26 27.382773
27 27.381372
28 27.338019
29 27.335222
30 27.315987
31 27.299328
32 27.295973
33 27.130737
34 27.092718
35 26.866144
36 26.855700
37 26.843401
38 26.746864
39 26.561433
40 26.461878
41 26.449896
42 26.358123
43 26.240346
44 26.144260
45 26.139340
46 26.054066
47 26.046759
48 25.928966
49 25.928650
50 25.925353
51 25.879610
52 25.872484
53 25.824245
54 25.806362
55 25.780686
56 25.571774
57 25.459139
58 25.421088
59 25.406757
60 25.405850
61 25.362319
62 25.288277
63 25.285609
64 25.281918
65 25.279630
66 25.254031
67 25.251470
68 25.236662
69 25.150585
70 25.149941
71 25.125604
72 25.121529
73 25.100284
74 25.093720
75 25.092406
76 25.033948
77 24.963985
78 24.962919
79 24.906128
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #89 of 114
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #89 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.815 0.005 0.481 +22.53 4.09 0 3 31.21/ 31.22
2 6 0.419 0.144 0.919 +20.44 3.80 15 1 29.85/ 29.85
3 5 0.231 0.215 0.969 +20.42 3.87 14 2 30.18/ 30.21
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.527727 3
2 20.440651 1
3 20.422492 2
$$
SET #4 of 32 TRIAL #90 of 114
-----------------------------
Search Euler = 256.9 109.5 315.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1313
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6427 (4.68)
Highest Score (Z-score): 32.5595 (4.26)
Lowest Score (Z-score): -5.16723 (-3.81)
Finding symmetry equivalents...
Done
1016 unique interpolated peaks in FTF
Storing points...
Done
1016 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.829 0.439 0.091 32.7210 4.29
2 0.828 0.438 0.091 32.6974 4.29
3 0.829 0.121 0.817 32.5724 4.26
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.720969
2 32.697449
3 32.572427
4 32.540227
5 31.907434
6 31.518200
7 31.455943
8 31.316571
9 31.304932
10 31.191225
11 30.912853
12 30.750815
13 30.634456
14 30.610991
15 30.037010
16 29.602842
17 29.563549
18 29.459917
19 29.458585
20 29.035013
21 29.005332
22 28.677490
23 28.613014
24 28.603571
25 28.579814
26 28.560126
27 28.556558
28 28.550182
29 28.360949
30 28.343109
31 28.317535
32 28.308162
33 28.130998
34 28.110183
35 28.106469
36 28.095146
37 27.690984
38 27.578677
39 27.563685
40 27.469041
41 27.456249
42 27.453929
43 27.196956
44 27.166929
45 27.161651
46 27.159066
47 27.150213
48 27.149645
49 27.142830
50 27.129262
51 27.100336
52 27.052815
53 27.040591
54 26.926665
55 26.910544
56 26.897170
57 26.818546
58 26.796520
59 26.700868
60 26.676805
61 26.570806
62 26.549208
63 26.516737
64 26.495191
65 26.489172
66 26.330435
67 26.310680
68 26.293751
69 26.232665
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #90 of 114
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #90 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.828 0.438 0.091 +24.51 4.29 0 2 32.70/ 32.72
2 3 0.829 0.121 0.817 +23.85 4.26 9 3 32.57/ 32.57
3 9 0.366 0.920 0.945 +21.87 3.99 10 3 31.30/ 31.32
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.507202 2
2 23.845669 3
3 21.867237 3
$$
SET #4 of 32 TRIAL #91 of 114
-----------------------------
Search Euler = 10.5 161.1 252.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7704
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8838 (4.99)
Highest Score (Z-score): 33.0099 (4.43)
Lowest Score (Z-score): -8.80524 (-3.94)
Finding symmetry equivalents...
Done
912 unique interpolated peaks in FTF
Storing points...
Done
912 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.634 0.379 0.074 33.2683 4.48
2 0.634 0.379 0.074 33.2550 4.48
3 0.090 0.133 0.544 30.3834 3.91
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.268342
2 33.255031
3 30.383352
4 30.363461
5 30.294022
6 30.270058
7 30.254707
8 30.167186
9 30.163163
10 29.644780
11 28.572456
12 28.330357
13 28.150534
14 28.136662
15 28.114007
16 28.045326
17 28.015418
18 28.002439
19 27.977257
20 27.975605
21 27.955711
22 27.942745
23 27.875553
24 27.820810
25 27.676134
26 27.644620
27 27.640489
28 27.634109
29 27.328618
30 27.317846
31 27.107224
32 26.821249
33 26.631602
34 26.572105
35 26.561483
36 26.557675
37 26.173474
38 26.149565
39 26.119107
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #91 of 114
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #91 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.634 0.379 0.074 +24.78 4.48 0 2 33.26/ 33.27
2 8 0.128 0.259 0.975 +21.15 3.86 10 2 30.17/ 30.17
3 7 0.193 0.064 0.394 +21.01 3.88 13 1 30.25/ 30.25
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.783935 2
2 21.153198 2
3 21.005845 1
$$
SET #4 of 32 TRIAL #92 of 114
-----------------------------
Search Euler = 117.9 109.1 162.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0161
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5758 (4.72)
Highest Score (Z-score): 30.901 (4.09)
Lowest Score (Z-score): -9.97387 (-4.56)
Finding symmetry equivalents...
Done
794 unique interpolated peaks in FTF
Storing points...
Done
794 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.684 0.047 0.106 30.9355 4.10
2 0.455 0.808 0.946 30.8219 4.07
3 0.684 0.036 0.100 30.7050 4.05
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.935510
2 30.821891
3 30.704956
4 29.706631
5 29.064045
6 29.054799
7 28.578782
8 27.852968
9 27.836370
10 27.698106
11 27.690284
12 27.111157
13 27.065531
14 26.961529
15 26.887543
16 26.799291
17 26.759840
18 26.758829
19 26.725319
20 26.592844
21 26.584093
22 26.419187
23 26.403039
24 26.326638
25 26.323593
26 26.120932
27 26.107997
28 26.107809
29 26.105922
30 26.073479
31 25.971363
32 25.851864
33 25.844169
34 25.840551
35 25.833106
36 25.412468
37 25.397878
38 25.330111
39 25.314697
40 25.309880
41 25.141980
42 25.010064
43 25.005402
44 24.995337
45 24.946306
46 24.931487
47 24.818455
48 24.797535
49 24.761377
50 24.727455
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #92 of 114
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #92 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.455 0.808 0.946 +21.80 4.07 0 1 30.82/ 30.82
2 6 0.629 0.886 0.445 +21.74 3.70 13 2 29.05/ 29.06
3 1 0.684 0.047 0.106 +21.32 4.10 5 2 30.94/ 30.94
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.803427 1
2 21.735663 2
3 21.316740 2
$$
SET #4 of 32 TRIAL #93 of 114
-----------------------------
Search Euler = 245.4 84.2 354.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2184
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.72 (4.81)
Highest Score (Z-score): 33.7589 (4.58)
Lowest Score (Z-score): -6.77025 (-3.84)
Finding symmetry equivalents...
Done
819 unique interpolated peaks in FTF
Storing points...
Done
819 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.371 0.956 0.979 33.7891 4.59
2 0.159 0.918 0.034 31.6419 4.14
3 0.159 0.918 0.034 31.6115 4.13
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.789120
2 31.641923
3 31.611514
4 30.138719
5 30.119444
6 30.119118
7 30.068472
8 29.789437
9 29.671388
10 29.592764
11 29.475824
12 29.442286
13 29.244889
14 29.191750
15 28.999355
16 28.987440
17 28.527818
18 28.494613
19 28.470470
20 28.423405
21 28.335937
22 28.318557
23 28.245634
24 27.841209
25 27.795053
26 27.767287
27 27.576697
28 27.547412
29 27.518860
30 27.414729
31 27.403089
32 27.333335
33 27.174761
34 27.068898
35 27.063233
36 26.940593
37 26.885582
38 26.861524
39 26.854118
40 26.773533
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #93 of 114
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #93 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.371 0.956 0.979 +22.66 4.59 0 1 33.79/ 33.79
2 2 0.159 0.918 0.034 +22.50 4.14 5 2 31.64/ 31.64
3 14 0.939 0.936 0.016 +22.32 3.63 9 1 29.19/ 29.19
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.663969 1
2 22.499650 2
3 22.321289 1
$$
SET #4 of 32 TRIAL #94 of 114
-----------------------------
Search Euler = 269.6 25.7 140.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4762
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7184 (4.69)
Highest Score (Z-score): 29.8112 (3.86)
Lowest Score (Z-score): -12.6963 (-5.21)
Finding symmetry equivalents...
Done
1001 unique interpolated peaks in FTF
Storing points...
Done
1001 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 120 sites over 67.5% of top
120 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.466 0.103 0.038 29.8829 3.88
2 0.462 0.103 0.032 29.8631 3.87
3 0.222 0.147 0.973 29.8554 3.87
#SITES = 120: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.882876
2 29.863058
3 29.855385
4 29.840676
5 29.839210
6 29.782147
7 29.760290
8 29.741688
9 29.332054
10 27.729412
11 27.652458
12 27.464460
13 27.420874
14 27.321445
15 27.164786
16 27.130790
17 27.123792
18 27.101850
19 26.979678
20 26.761774
21 26.753648
22 26.747415
23 26.714229
24 26.711293
25 26.684683
26 26.682260
27 26.661154
28 26.625652
29 26.619000
30 26.398133
31 26.394414
32 26.393516
33 26.389722
34 26.388206
35 26.317513
36 26.244078
37 26.210426
38 26.116319
39 26.102404
40 26.098821
41 26.076224
42 26.068779
43 25.930265
44 25.929871
45 25.883611
46 25.878954
47 25.872757
48 25.853998
49 25.850703
50 25.695764
51 25.687005
52 25.674347
53 25.454814
54 25.435597
55 25.428235
56 25.416208
57 25.414643
58 25.399019
59 25.324128
60 25.317867
61 25.310443
62 25.296332
63 25.159098
64 25.130672
65 25.122891
66 25.122546
67 25.080769
68 25.068419
69 25.046517
70 25.010904
71 24.993252
72 24.977576
73 24.976380
74 24.950526
75 24.922734
76 24.874773
77 24.859519
78 24.852968
79 24.829126
80 24.819414
81 24.796606
82 24.713111
83 24.692102
84 24.666783
85 24.597817
86 24.596671
87 24.583604
88 24.525637
89 24.456827
90 24.431564
91 24.430596
92 24.427729
93 24.406742
94 24.401910
95 24.392079
96 24.366778
97 24.366730
98 24.361911
99 24.345751
100 24.344303
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #94 of 114
0% 100%
|==| DONE
Top 120 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #94 of 114
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 71 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.222 0.147 0.973 +21.95 3.87 0 2 29.84/ 29.86
2 7 0.729 0.021 0.660 +20.80 3.85 11 1 29.76/ 29.76
3 5 0.462 0.103 0.031 +20.34 3.87 6 5 29.84/ 29.88
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.946853 2
2 20.796883 1
3 20.338003 5
$$
SET #4 of 32 TRIAL #95 of 114
-----------------------------
Search Euler = 240.6 85.6 356.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5679
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6231 (4.80)
Highest Score (Z-score): 32.3147 (4.31)
Lowest Score (Z-score): -7.10537 (-3.90)
Finding symmetry equivalents...
Done
784 unique interpolated peaks in FTF
Storing points...
Done
784 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.376 0.960 0.978 32.4498 4.34
2 0.899 0.030 0.383 31.9680 4.24
3 0.166 0.920 0.032 31.6135 4.17
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.449847
2 31.968015
3 31.613532
4 31.593437
5 31.581488
6 30.070851
7 29.843026
8 29.809551
9 29.522785
10 29.518987
11 29.307548
12 29.151213
13 28.866629
14 28.861524
15 28.405082
16 28.356053
17 28.355234
18 28.093139
19 27.856663
20 27.827582
21 27.826742
22 27.748067
23 27.723017
24 27.582921
25 27.355974
26 27.340353
27 27.075071
28 26.970172
29 26.882013
30 26.830258
31 26.810948
32 26.631117
33 26.520694
34 26.501466
35 26.499205
36 26.491066
37 26.488073
38 26.487591
39 26.373869
40 26.304197
41 26.299314
42 26.298172
43 26.267439
44 26.016307
45 26.001294
46 25.987901
47 25.986221
48 25.970239
49 25.967655
50 25.872324
51 25.788345
52 25.766747
53 25.684909
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #95 of 114
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #95 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.945 0.942 0.013 +23.01 3.84 0 1 30.07/ 30.07
2 4 0.881 0.021 0.378 +22.75 4.16 10 2 31.59/ 31.97
3 3 0.166 0.920 0.032 +22.75 4.17 5 2 31.61/ 31.61
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.010828 1
2 22.751115 2
3 22.747439 2
$$
SET #4 of 32 TRIAL #96 of 114
-----------------------------
Search Euler = 118.1 111.5 151.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5573
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6893 (4.85)
Highest Score (Z-score): 30.6823 (4.12)
Lowest Score (Z-score): -13.1769 (-4.92)
Finding symmetry equivalents...
Done
830 unique interpolated peaks in FTF
Storing points...
Done
830 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.677 0.048 0.109 30.8442 4.15
2 0.466 0.522 0.003 28.8289 3.74
3 0.481 0.057 0.004 28.6911 3.71
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.844231
2 28.828882
3 28.691101
4 28.535734
5 28.523434
6 28.302778
7 28.290713
8 27.972033
9 27.967119
10 27.932881
11 27.888667
12 27.791830
13 27.627708
14 27.373876
15 27.182666
16 27.016084
17 27.012783
18 26.996507
19 26.741116
20 26.313212
21 26.125804
22 26.123578
23 26.095728
24 26.025751
25 26.016978
26 26.004205
27 25.974881
28 25.870123
29 25.651761
30 25.519576
31 25.402670
32 25.065528
33 25.040731
34 24.947175
35 24.942418
36 24.932263
37 24.771034
38 24.766570
39 24.747547
40 24.718399
41 24.715706
42 24.710914
43 24.709990
44 24.664093
45 24.629569
46 24.615095
47 24.562237
48 24.557630
49 24.547621
50 24.513248
51 24.490520
52 24.350961
53 24.333618
54 24.294892
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #96 of 114
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #96 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.677 0.048 0.109 +21.25 4.15 0 1 30.84/ 30.84
2 13 0.987 0.535 0.025 +20.44 3.49 10 2 27.63/ 27.63
3 9 0.314 0.974 0.599 +20.26 3.56 14 2 27.97/ 27.97
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.253743 1
2 20.435866 2
3 20.264961 2
$$
SET #4 of 32 TRIAL #97 of 114
-----------------------------
Search Euler = 286.2 99.8 151.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4044
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.3983 (5.16)
Highest Score (Z-score): 32.8375 (4.35)
Lowest Score (Z-score): -10.5152 (-4.05)
Finding symmetry equivalents...
Done
1066 unique interpolated peaks in FTF
Storing points...
Done
1066 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.128 0.118 0.418 32.9261 4.36
2 0.127 0.117 0.418 32.8918 4.36
3 0.555 0.061 0.982 32.3495 4.25
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.926109
2 32.891827
3 32.349487
4 31.661240
5 30.779092
6 30.257513
7 30.255273
8 28.987339
9 28.889185
10 28.503874
11 28.419817
12 28.326907
13 28.304328
14 28.105262
15 28.032286
16 28.023123
17 28.000828
18 27.896479
19 27.737167
20 27.697255
21 27.695948
22 27.576307
23 27.567616
24 27.411411
25 27.378173
26 27.214267
27 27.198094
28 27.119824
29 27.097164
30 27.088599
31 26.975840
32 26.949171
33 26.934843
34 26.899555
35 26.866489
36 26.845350
37 26.722142
38 26.659747
39 26.639821
40 26.633295
41 26.533221
42 26.373583
43 26.365908
44 26.334827
45 26.332795
46 26.328188
47 26.252904
48 26.234833
49 26.224863
50 26.211765
51 26.209171
52 26.206801
53 26.185218
54 26.063666
55 26.036162
56 25.860816
57 25.847401
58 25.713006
59 25.694280
60 25.647904
61 25.630780
62 25.627706
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #97 of 114
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #97 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.555 0.061 0.982 +23.51 4.25 0 1 32.35/ 32.35
2 1 0.128 0.118 0.418 +22.25 4.36 15 2 32.93/ 32.93
3 5 0.756 0.026 0.968 +21.92 3.95 5 2 30.78/ 30.78
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.505787 1
2 22.248596 2
3 21.918989 2
$$
SET #4 of 32 TRIAL #98 of 114
-----------------------------
Search Euler = 210.8 101.3 19.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3024
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.572 (4.63)
Highest Score (Z-score): 40.526 (6.26)
Lowest Score (Z-score): -7.01643 (-4.02)
Finding symmetry equivalents...
Done
1012 unique interpolated peaks in FTF
Storing points...
Done
1012 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There was 1 site over 67.5% of top
1 peak selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.392 0.184 0.091 40.7639 6.31
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.763877
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #98 of 114
0% 100%
|==| DONE
Top 1 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #98 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There was 1 peak
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.392 0.184 0.091 +31.58 6.31 0 1 40.76/ 40.76
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.584903 1
$$
SET #4 of 32 TRIAL #99 of 114
-----------------------------
Search Euler = 273.0 94.9 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0699
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9038 (4.64)
Highest Score (Z-score): 32.9161 (4.53)
Lowest Score (Z-score): -7.49329 (-4.18)
Finding symmetry equivalents...
Done
954 unique interpolated peaks in FTF
Storing points...
Done
954 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.239 0.333 0.011 32.9564 4.54
2 0.328 0.965 0.972 30.9737 4.11
3 0.888 0.474 0.963 29.6087 3.82
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.956423
2 30.973660
3 29.608733
4 29.591705
5 29.306671
6 29.062880
7 28.847618
8 28.607673
9 28.539028
10 28.533275
11 28.531798
12 28.526657
13 28.221978
14 28.169335
15 28.094945
16 28.054247
17 27.956457
18 27.942908
19 27.758613
20 27.742706
21 27.701864
22 27.701288
23 27.698470
24 27.686045
25 27.665151
26 27.580997
27 27.562020
28 27.538048
29 27.513482
30 27.413666
31 27.210002
32 27.200652
33 27.196007
34 27.066603
35 26.982389
36 26.953371
37 26.883054
38 26.816213
39 26.632500
40 26.619538
41 26.613104
42 26.587840
43 26.544348
44 26.457327
45 26.364924
46 26.307308
47 26.292955
48 26.235931
49 26.136276
50 26.122666
51 26.120284
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #99 of 114
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #99 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.239 0.333 0.011 +24.19 4.54 0 1 32.96/ 32.96
2 2 0.328 0.965 0.972 +21.98 4.11 9 1 30.97/ 30.97
3 16 0.427 0.482 0.482 +21.21 3.48 12 3 28.05/ 28.09
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.193958 1
2 21.975677 1
3 21.207180 3
$$
SET #4 of 32 TRIAL #100 of 114
------------------------------
Search Euler = 278.7 123.5 151.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4731
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4108 (4.68)
Highest Score (Z-score): 36.4001 (5.34)
Lowest Score (Z-score): -9.38272 (-4.44)
Finding symmetry equivalents...
Done
893 unique interpolated peaks in FTF
Storing points...
Done
893 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.530 0.040 0.957 36.4611 5.35
2 0.522 0.029 0.949 35.8150 5.21
3 0.790 0.479 0.967 30.6263 4.10
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.461107
2 35.814986
3 30.626268
4 30.206268
5 29.933035
6 28.661001
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #100 of 114
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #100 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.530 0.040 0.957 +27.28 5.35 0 2 36.46/ 36.46
2 3 0.790 0.479 0.967 +21.99 4.10 8 1 30.63/ 30.63
3 5 0.036 0.777 0.783 +20.54 3.96 9 1 29.93/ 29.93
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.278486 2
2 21.990782 1
3 20.543785 1
$$
SET #4 of 32 TRIAL #101 of 114
------------------------------
Search Euler = 235.8 87.0 359.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3572
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1636 (4.85)
Highest Score (Z-score): 31.8364 (4.26)
Lowest Score (Z-score): -8.19678 (-3.99)
Finding symmetry equivalents...
Done
813 unique interpolated peaks in FTF
Storing points...
Done
813 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.898 0.033 0.381 32.0195 4.30
2 0.884 0.023 0.377 31.6225 4.22
3 0.929 0.086 0.761 29.6069 3.80
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.019467
2 31.622495
3 29.606901
4 28.952297
5 28.632168
6 28.315183
7 28.300043
8 28.294513
9 28.292267
10 28.202043
11 28.149417
12 27.951531
13 27.915576
14 27.468759
15 27.448915
16 27.342621
17 27.289932
18 27.227181
19 27.219371
20 27.183272
21 27.112930
22 27.053624
23 26.969169
24 26.968797
25 26.895447
26 26.870313
27 26.670912
28 26.635789
29 26.618439
30 26.577076
31 26.405630
32 26.390809
33 26.187882
34 26.021320
35 26.017108
36 25.856581
37 25.841698
38 25.800311
39 25.677264
40 25.613982
41 25.548132
42 25.536443
43 25.511604
44 25.496409
45 25.476847
46 25.449741
47 25.386939
48 25.360270
49 25.357871
50 25.352303
51 25.309067
52 25.287818
53 25.284338
54 25.264140
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #101 of 114
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #101 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.898 0.033 0.381 +23.00 4.30 0 2 32.02/ 32.02
2 3 0.929 0.086 0.761 +21.06 3.80 10 1 29.61/ 29.61
3 11 0.949 0.943 0.011 +20.41 3.50 10 1 28.15/ 28.15
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.003416 2
2 21.056511 1
3 20.407400 1
$$
SET #4 of 32 TRIAL #102 of 114
------------------------------
Search Euler = 231.1 88.3 1.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3249
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0797 (4.82)
Highest Score (Z-score): 30.4241 (4.01)
Lowest Score (Z-score): -8.27885 (-4.02)
Finding symmetry equivalents...
Done
793 unique interpolated peaks in FTF
Storing points...
Done
793 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.903 0.036 0.377 30.5044 4.03
2 0.924 0.086 0.758 29.7843 3.88
3 0.552 0.783 0.176 29.2698 3.78
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.504360
2 29.784345
3 29.269755
4 28.716196
5 28.675247
6 27.544569
7 27.532334
8 27.497783
9 27.178214
10 27.116228
11 27.107503
12 27.066468
13 26.961217
14 26.910912
15 26.900097
16 26.700729
17 26.687035
18 26.678177
19 26.564730
20 26.516113
21 26.513804
22 26.249670
23 26.238705
24 26.206639
25 26.191778
26 26.154023
27 26.150163
28 26.136816
29 26.086825
30 26.013257
31 25.994906
32 25.884547
33 25.882155
34 25.802557
35 25.769152
36 25.735529
37 25.722226
38 25.718115
39 25.707314
40 25.492529
41 25.459442
42 25.428538
43 25.404996
44 25.392451
45 25.335015
46 25.292810
47 25.272114
48 25.203587
49 25.135929
50 25.071871
51 25.042578
52 25.038236
53 25.034692
54 25.001088
55 24.975861
56 24.968487
57 24.919789
58 24.883355
59 24.868590
60 24.845059
61 24.844489
62 24.818989
63 24.780891
64 24.754621
65 24.732426
66 24.692602
67 24.677104
68 24.673051
69 24.618808
70 24.562143
71 24.544138
72 24.542781
73 24.519838
74 24.502266
75 24.498482
76 24.459600
77 24.453062
78 24.439509
79 24.427698
80 24.425448
81 24.368873
82 24.367945
83 24.363742
84 24.347895
85 24.336050
86 24.334824
87 24.321964
88 24.306919
89 24.264059
90 24.225182
91 24.193788
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #102 of 114
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #102 of 114
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.903 0.036 0.377 +21.95 4.03 0 1 30.50/ 30.50
2 2 0.924 0.086 0.758 +21.34 3.88 10 1 29.78/ 29.78
3 3 0.552 0.783 0.176 +19.92 3.78 7 1 29.27/ 29.27
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.948774 1
2 21.343924 1
3 19.916886 1
$$
SET #4 of 32 TRIAL #103 of 114
------------------------------
Search Euler = 91.2 137.5 318.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4347
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8829 (4.63)
Highest Score (Z-score): 33.6158 (4.69)
Lowest Score (Z-score): -10.1143 (-4.75)
Finding symmetry equivalents...
Done
986 unique interpolated peaks in FTF
Storing points...
Done
986 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.356 0.033 0.955 33.7920 4.73
2 0.530 0.468 0.062 30.7735 4.08
3 0.844 0.109 0.131 30.7291 4.07
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.791995
2 30.773536
3 30.729121
4 30.648007
5 29.754560
6 29.727827
7 29.567131
8 29.518721
9 29.056489
10 29.053387
11 28.936057
12 28.925104
13 28.857146
14 28.795471
15 28.475189
16 27.909910
17 27.888870
18 27.836891
19 27.794309
20 27.614387
21 27.541140
22 27.529004
23 27.291827
24 26.975521
25 26.969180
26 26.947143
27 26.940371
28 26.939316
29 26.904930
30 26.833624
31 26.825143
32 26.799012
33 26.742054
34 26.725686
35 26.721273
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #103 of 114
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #103 of 114
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.356 0.033 0.955 +25.20 4.73 0 1 33.79/ 33.79
2 2 0.530 0.468 0.062 +22.81 4.08 8 1 30.77/ 30.77
3 4 0.846 0.111 0.132 +22.10 4.05 10 2 30.65/ 30.73
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.197161 1
2 22.812884 1
3 22.096070 2
$$
SET #4 of 32 TRIAL #104 of 114
------------------------------
Search Euler = 278.2 76.7 301.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1381
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0468 (4.54)
Highest Score (Z-score): 29.3774 (3.82)
Lowest Score (Z-score): -6.33398 (-4.05)
Finding symmetry equivalents...
Done
948 unique interpolated peaks in FTF
Storing points...
Done
948 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.000 0.960 0.517 29.6209 3.87
2 1.000 0.960 0.517 29.5605 3.86
3 0.252 0.408 0.123 28.2929 3.58
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.620898
2 29.560544
3 28.292934
4 28.273336
5 28.160009
6 27.754434
7 27.736746
8 27.730879
9 27.601838
10 27.570526
11 27.534123
12 27.515711
13 27.319630
14 27.285618
15 27.268715
16 27.227299
17 27.070979
18 26.902932
19 26.868604
20 26.854401
21 26.840145
22 26.819216
23 26.741414
24 26.499837
25 26.493029
26 26.489229
27 26.471662
28 26.453007
29 26.446958
30 26.354289
31 26.347896
32 26.210351
33 26.109599
34 26.101499
35 26.035725
36 25.907006
37 25.782118
38 25.691383
39 25.687784
40 25.664956
41 25.663614
42 25.550474
43 25.528548
44 25.504876
45 25.480671
46 25.450360
47 25.405637
48 25.402296
49 25.369820
50 25.289598
51 25.287428
52 25.238441
53 25.237096
54 25.160917
55 25.121152
56 25.104355
57 24.991787
58 24.958602
59 24.896710
60 24.827865
61 24.809558
62 24.784660
63 24.752795
64 24.732704
65 24.731118
66 24.665871
67 24.599461
68 24.550486
69 24.544951
70 24.527458
71 24.498819
72 24.494820
73 24.486972
74 24.453156
75 24.393390
76 24.306333
77 24.219940
78 24.202788
79 24.160773
80 24.143051
81 24.113296
82 24.111014
83 24.110722
84 24.100772
85 24.074242
86 24.042961
87 24.027979
88 23.998760
89 23.994984
90 23.984289
91 23.976629
92 23.965550
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #104 of 114
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #104 of 114
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 1.000 0.960 0.517 +21.02 3.86 0 2 29.56/ 29.62
2 5 0.925 0.020 0.408 +19.69 3.55 4 1 28.16/ 28.16
3 12 0.733 0.110 0.128 +19.67 3.41 13 2 27.52/ 27.52
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.016229 2
2 19.691113 1
3 19.673003 2
$$
SET #4 of 32 TRIAL #105 of 114
------------------------------
Search Euler = 182.6 167.7 246.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7938
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0369 (4.93)
Highest Score (Z-score): 36.4045 (5.15)
Lowest Score (Z-score): -7.76249 (-3.82)
Finding symmetry equivalents...
Done
1082 unique interpolated peaks in FTF
Storing points...
Done
1082 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.836 0.995 0.543 36.4679 5.16
2 0.038 0.027 0.449 34.7833 4.82
3 0.768 0.068 0.446 31.9059 4.24
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.467938
2 34.783289
3 31.905936
4 31.894531
5 31.746780
6 30.216307
7 30.203211
8 29.857295
9 29.851959
10 28.886656
11 28.860514
12 28.726097
13 28.653270
14 28.631506
15 28.535239
16 28.310407
17 28.306213
18 28.278697
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #105 of 114
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #105 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.038 0.027 0.449 +26.17 4.82 0 1 34.78/ 34.78
2 1 0.836 0.995 0.543 +25.01 5.16 5 1 36.47/ 36.47
3 4 0.768 0.068 0.446 +21.86 4.23 6 2 31.89/ 31.91
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.169734 1
2 25.006747 1
3 21.861617 2
$$
SET #4 of 32 TRIAL #106 of 114
------------------------------
Search Euler = 249.8 82.3 342.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2896
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5197 (4.79)
Highest Score (Z-score): 31.4835 (4.17)
Lowest Score (Z-score): -7.66334 (-4.01)
Finding symmetry equivalents...
Done
893 unique interpolated peaks in FTF
Storing points...
Done
893 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.369 0.968 0.991 31.6519 4.21
2 0.373 0.151 0.200 31.0803 4.09
3 0.127 0.061 0.621 30.0544 3.87
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.651853
2 31.080328
3 30.054410
4 30.007754
5 28.738025
6 28.696441
7 28.211310
8 28.012734
9 28.001809
10 27.817057
11 27.738755
12 27.604618
13 27.540968
14 27.495527
15 27.452348
16 27.449740
17 27.380611
18 27.256693
19 27.097735
20 26.981177
21 26.975991
22 26.966187
23 26.942762
24 26.932649
25 26.927553
26 26.742799
27 26.727207
28 26.709393
29 26.708047
30 26.669243
31 26.443420
32 26.432056
33 26.417743
34 26.369239
35 26.353658
36 26.118216
37 26.102626
38 26.063496
39 26.007919
40 25.969206
41 25.963717
42 25.928007
43 25.861281
44 25.853049
45 25.839006
46 25.784541
47 25.783357
48 25.775079
49 25.648455
50 25.646263
51 25.636414
52 25.598531
53 25.573070
54 25.480218
55 25.467774
56 25.458992
57 25.446975
58 25.417783
59 25.398934
60 25.349090
61 25.339480
62 25.325050
63 25.323964
64 25.278313
65 25.274114
66 25.258140
67 25.229636
68 25.227100
69 25.179654
70 25.132876
71 25.124860
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #106 of 114
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #106 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.373 0.151 0.200 +21.79 4.09 0 1 31.08/ 31.08
2 1 0.369 0.968 0.991 +20.56 4.21 6 1 31.65/ 31.65
3 9 0.049 0.556 0.133 +19.32 3.44 10 2 28.00/ 28.01
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.788843 1
2 20.560781 1
3 19.315765 2
$$
SET #4 of 32 TRIAL #107 of 114
------------------------------
Search Euler = 242.5 80.3 357.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2872
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1931 (4.86)
Highest Score (Z-score): 34.1005 (4.71)
Lowest Score (Z-score): -8.43605 (-4.04)
Finding symmetry equivalents...
Done
816 unique interpolated peaks in FTF
Storing points...
Done
816 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.158 0.915 0.032 34.2262 4.73
2 0.158 0.915 0.032 34.2028 4.73
3 0.372 0.947 0.981 32.3823 4.36
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.226229
2 34.202793
3 32.382314
4 31.214335
5 29.626401
6 29.618209
7 28.900338
8 28.849255
9 28.748013
10 28.713249
11 28.299819
12 28.294204
13 28.212367
14 28.036113
15 27.958209
16 27.955345
17 27.849189
18 27.644532
19 27.562435
20 27.547546
21 27.113845
22 27.064035
23 27.045034
24 26.992062
25 26.832434
26 26.805709
27 26.796081
28 26.794516
29 26.759843
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #107 of 114
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #107 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.158 0.915 0.032 +25.18 4.73 0 2 34.20/ 34.23
2 6 0.938 0.937 0.015 +22.84 3.79 5 2 29.62/ 29.63
3 4 0.877 0.018 0.386 +22.42 4.12 12 1 31.21/ 31.21
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.182176 2
2 22.841008 2
3 22.424873 1
$$
SET #4 of 32 TRIAL #108 of 114
------------------------------
Search Euler = 264.7 65.3 327.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8048
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8983 (4.88)
Highest Score (Z-score): 31.8975 (4.30)
Lowest Score (Z-score): -9.37484 (-4.15)
Finding symmetry equivalents...
Done
917 unique interpolated peaks in FTF
Storing points...
Done
917 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.082 0.482 0.000 32.0141 4.33
2 0.583 0.219 0.010 31.9857 4.32
3 0.082 0.482 0.000 31.9839 4.32
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.014073
2 31.985695
3 31.983925
4 31.948370
5 30.508814
6 30.479853
7 29.941152
8 29.273295
9 28.465639
10 28.402194
11 28.290576
12 28.260978
13 28.239916
14 28.203991
15 28.064103
16 27.553317
17 27.497603
18 27.477883
19 27.463413
20 27.388857
21 27.380453
22 27.296733
23 27.135117
24 27.130159
25 27.108164
26 26.919201
27 26.898257
28 26.809192
29 26.801088
30 26.797097
31 26.748314
32 26.733810
33 26.702224
34 26.643473
35 26.586061
36 26.573856
37 26.488579
38 26.428590
39 26.425777
40 26.375149
41 26.341444
42 26.310015
43 26.294697
44 26.270721
45 26.254904
46 26.193953
47 26.182422
48 26.180905
49 26.168442
50 26.154574
51 26.146240
52 26.136386
53 26.135885
54 26.074312
55 26.061824
56 26.045318
57 26.027415
58 26.026561
59 26.024838
60 26.016264
61 26.015691
62 25.923795
63 25.779452
64 25.428047
65 25.388157
66 25.361563
67 25.206560
68 25.167600
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #108 of 114
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #108 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.582 0.219 0.010 +22.84 4.31 0 2 31.95/ 31.99
2 3 0.082 0.482 0.000 +22.12 4.32 9 2 31.98/ 32.01
3 6 0.686 0.863 0.817 +20.69 4.01 9 2 30.48/ 30.51
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.839418 2
2 22.120227 2
3 20.691495 2
$$
SET #4 of 32 TRIAL #109 of 114
------------------------------
Search Euler = 293.6 5.7 299.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1579
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0312 (4.60)
Highest Score (Z-score): 35.9694 (5.20)
Lowest Score (Z-score): -6.0649 (-3.93)
Finding symmetry equivalents...
Done
997 unique interpolated peaks in FTF
Storing points...
Done
997 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.082 0.072 0.050 36.0157 5.21
2 0.083 0.072 0.050 35.9988 5.21
3 0.068 0.059 0.051 35.2901 5.05
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.015705
2 35.998770
3 35.290083
4 31.633190
5 31.607928
6 30.861080
7 29.865560
8 29.307549
9 29.293554
10 29.176813
11 29.045439
12 28.492617
13 28.482413
14 28.398187
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #109 of 114
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #109 of 114
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.083 0.072 0.050 +26.52 5.21 0 3 36.00/ 36.02
2 6 0.313 0.812 0.935 +21.14 4.09 9 1 30.86/ 30.86
3 5 0.448 0.499 0.495 +20.49 4.25 12 2 31.61/ 31.63
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.519975 3
2 21.140728 1
3 20.492655 2
$$
SET #4 of 32 TRIAL #110 of 114
------------------------------
Search Euler = 120.4 171.9 334.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0462
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0666 (4.54)
Highest Score (Z-score): 31.4181 (4.26)
Lowest Score (Z-score): -7.68325 (-4.35)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.637 0.853 0.120 31.6193 4.31
2 0.637 0.853 0.119 31.6193 4.31
3 0.296 0.059 0.573 29.5864 3.86
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.619314
2 31.619291
3 29.586430
4 29.558210
5 29.519029
6 29.176015
7 29.166544
8 29.124281
9 29.064310
10 29.063100
11 28.568941
12 28.567578
13 28.405036
14 28.397812
15 28.250746
16 28.204319
17 28.194357
18 28.124600
19 28.025163
20 27.847265
21 27.675187
22 27.337729
23 27.325032
24 27.252194
25 27.207989
26 27.200566
27 26.932647
28 26.922419
29 26.918713
30 26.903029
31 26.896814
32 26.894674
33 26.886412
34 26.849742
35 26.846336
36 26.778684
37 26.742908
38 26.655772
39 26.644256
40 26.619308
41 26.568460
42 26.556240
43 26.483015
44 26.450648
45 26.197145
46 26.196691
47 26.191578
48 26.163135
49 26.122720
50 26.103398
51 26.098615
52 26.019800
53 26.001001
54 25.927402
55 25.925290
56 25.924985
57 25.902827
58 25.901004
59 25.853002
60 25.781374
61 25.672472
62 25.667003
63 25.662069
64 25.645291
65 25.621132
66 25.617195
67 25.556853
68 25.542122
69 25.478212
70 25.466000
71 25.415254
72 25.388562
73 25.375978
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #110 of 114
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #110 of 114
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.637 0.853 0.119 +22.94 4.31 0 2 31.62/ 31.62
2 4 0.552 0.030 0.953 +20.72 3.85 7 2 29.56/ 29.56
3 3 0.296 0.059 0.573 +20.69 3.86 16 3 29.59/ 29.59
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.941511 2
2 20.716557 2
3 20.686764 3
$$
SET #4 of 32 TRIAL #111 of 114
------------------------------
Search Euler = 84.0 101.0 133.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3065
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4417 (4.71)
Highest Score (Z-score): 33.4618 (4.68)
Lowest Score (Z-score): -6.70907 (-3.85)
Finding symmetry equivalents...
Done
876 unique interpolated peaks in FTF
Storing points...
Done
876 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.267 0.088 0.003 33.5677 4.70
2 0.267 0.088 0.002 33.5390 4.69
3 0.505 0.989 0.899 31.4490 4.25
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.567682
2 33.539032
3 31.449011
4 29.891728
5 29.363060
6 29.097993
7 28.787551
8 28.763276
9 28.755146
10 28.669391
11 28.628391
12 28.297775
13 28.285519
14 28.249903
15 28.246634
16 27.648637
17 27.325570
18 27.088895
19 27.082086
20 26.903695
21 26.761225
22 26.712749
23 26.686281
24 26.615814
25 26.497799
26 26.492616
27 26.488972
28 26.435712
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #111 of 114
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #111 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.505 0.989 0.899 +23.61 4.25 0 1 31.45/ 31.45
2 1 0.267 0.088 0.003 +23.60 4.70 7 2 33.57/ 33.57
3 4 0.780 0.002 0.686 +21.13 3.92 8 2 29.89/ 29.89
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.612672 1
2 23.602449 2
3 21.132021 2
$$
SET #4 of 32 TRIAL #112 of 114
------------------------------
Search Euler = 78.3 49.4 323.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.9282
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9363 (4.53)
Highest Score (Z-score): 31.8439 (4.40)
Lowest Score (Z-score): -8.9685 (-4.62)
Finding symmetry equivalents...
Done
1048 unique interpolated peaks in FTF
Storing points...
Done
1048 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.757 0.103 0.485 31.9241 4.41
2 0.769 0.111 0.485 31.5177 4.32
3 0.987 0.104 0.057 28.6259 3.69
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.924051
2 31.517669
3 28.625906
4 28.364771
5 28.209425
6 28.196063
7 28.178657
8 27.868286
9 27.867462
10 27.863859
11 27.299957
12 27.283818
13 27.250549
14 27.246698
15 27.232658
16 27.215161
17 27.208973
18 27.185032
19 27.179971
20 27.159954
21 27.156593
22 27.048191
23 27.009631
24 27.001805
25 26.883968
26 26.861509
27 26.858183
28 26.808109
29 26.794377
30 26.773694
31 26.672869
32 26.658697
33 26.621106
34 26.475926
35 26.460919
36 26.442137
37 26.427188
38 26.379712
39 26.330789
40 26.116535
41 26.106367
42 26.105211
43 26.059736
44 26.040320
45 26.021329
46 25.949005
47 25.945952
48 25.875928
49 25.797676
50 25.782967
51 25.776524
52 25.729365
53 25.617309
54 25.578064
55 25.481217
56 25.474211
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #112 of 114
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #112 of 114
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.757 0.103 0.485 +23.04 4.41 0 2 31.92/ 31.92
2 6 0.003 0.491 0.738 +20.14 3.59 8 2 28.20/ 28.21
3 4 0.324 0.165 0.887 +19.37 3.63 15 1 28.36/ 28.36
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.037256 2
2 20.135666 2
3 19.367538 1
$$
SET #4 of 32 TRIAL #113 of 114
------------------------------
Search Euler = 255.4 10.1 341.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9787
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9022 (4.54)
Highest Score (Z-score): 30.3046 (4.05)
Lowest Score (Z-score): -9.20829 (-4.65)
Finding symmetry equivalents...
Done
1173 unique interpolated peaks in FTF
Storing points...
Done
1173 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 98 sites over 67.5% of top
98 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.631 0.349 0.933 30.3305 4.06
2 0.866 0.025 0.487 30.1178 4.01
3 0.319 0.830 0.932 30.0755 4.00
#SITES = 98: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.330515
2 30.117751
3 30.075499
4 30.059661
5 29.899589
6 29.884821
7 29.868972
8 29.483557
9 29.412305
10 29.192473
11 29.188245
12 27.912846
13 27.904296
14 27.481072
15 27.360722
16 27.357226
17 27.098369
18 27.095015
19 27.075803
20 26.897762
21 26.870839
22 26.863156
23 26.709676
24 26.684446
25 26.649874
26 26.647892
27 26.624839
28 26.607055
29 26.583262
30 26.391498
31 26.328939
32 26.267107
33 26.259591
34 26.212195
35 26.142945
36 26.129241
37 26.051694
38 26.043681
39 26.025259
40 26.003580
41 25.978581
42 25.883743
43 25.771021
44 25.765375
45 25.763476
46 25.738875
47 25.661682
48 25.658210
49 25.643897
50 25.620650
51 25.620325
52 25.617983
53 25.615505
54 25.598890
55 25.572168
56 25.474102
57 25.440479
58 25.376290
59 25.295315
60 25.212377
61 25.193092
62 25.161776
63 25.063720
64 25.061191
65 25.056213
66 25.040444
67 25.011909
68 25.006283
69 25.000613
70 24.963514
71 24.946408
72 24.942539
73 24.931321
74 24.908036
75 24.880500
76 24.875166
77 24.873025
78 24.864584
79 24.844535
80 24.837767
81 24.826324
82 24.816284
83 24.777767
84 24.775036
85 24.769606
86 24.751515
87 24.707254
88 24.674917
89 24.623050
90 24.622433
91 24.588949
92 24.524011
93 24.504681
94 24.480107
95 24.469363
96 24.468865
97 24.457849
98 24.455079
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #113 of 114
0% 100%
|==| DONE
Top 98 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #113 of 114
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.631 0.349 0.933 +21.64 4.06 0 2 30.33/ 30.33
2 6 0.101 0.085 0.054 +21.15 3.96 11 2 29.88/ 29.90
3 2 0.866 0.025 0.487 +20.95 4.01 15 1 30.12/ 30.12
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.639488 2
2 21.150640 2
3 20.946175 1
$$
SET #4 of 32 TRIAL #114 of 114
------------------------------
Search Euler = 243.7 86.6 349.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 274.0 81.8 135.7 FRAC -0.01 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.35616
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0429
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0633 (4.80)
Highest Score (Z-score): 34.4021 (4.86)
Lowest Score (Z-score): -7.63656 (-3.89)
Finding symmetry equivalents...
Done
819 unique interpolated peaks in FTF
Storing points...
Done
819 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.373 0.972 0.981 34.5387 4.89
2 0.150 0.927 0.033 30.3404 4.01
3 0.163 0.936 0.040 29.8951 3.92
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.538741
2 30.340407
3 29.895129
4 29.552017
5 29.502379
6 29.318155
7 29.112893
8 28.954065
9 28.681806
10 28.576178
11 28.559677
12 28.414433
13 28.405606
14 28.205453
15 28.198324
16 28.191987
17 27.731838
18 27.652423
19 27.646260
20 27.400323
21 27.382414
22 27.155760
23 27.117337
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #4 of 32 TRIAL #114 of 114
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #4 of 32 TRIAL #114 of 114
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.373 0.972 0.981 +23.74 4.89 0 1 34.54/ 34.54
2 7 0.389 0.918 0.999 +21.10 3.76 1 1 29.11/ 29.11
3 2 0.150 0.927 0.033 +20.79 4.01 5 2 30.34/ 30.34
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.744961 1
2 21.096556 1
3 20.787019 2
$$
-----------------------------
TRANSLATION FUNCTION #5 OF 32
-----------------------------
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Set #5: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
This TF set has 111 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 274.2 74.3 315.1 autoMR
3 269.9 71.6 319.6 autoMR
4 90.9 107.3 140.7 autoMR
5 268.2 66.7 321.1 autoMR
6 95.0 115.3 146.2 autoMR
7 96.8 110.9 135.7 autoMR
8 89.9 104.7 127.6 autoMR
9 93.9 112.4 150.1 autoMR
10 272.3 113.4 140.5 autoMR
11 302.0 5.3 110.4 autoMR
12 291.4 10.5 120.2 autoMR
13 319.7 14.8 102.0 autoMR
14 202.1 172.1 256.5 autoMR
15 345.0 2.4 63.7 autoMR
16 272.3 79.7 138.5 autoMR
17 260.4 71.5 327.7 autoMR
18 272.4 115.1 146.5 autoMR
19 294.5 14.5 120.8 autoMR
20 273.0 114.5 130.3 autoMR
21 199.7 172.7 248.8 autoMR
22 273.2 82.4 310.1 autoMR
23 60.1 176.1 284.7 autoMR
24 164.1 177.3 30.7 autoMR
25 272.3 15.5 138.8 autoMR
26 259.1 74.4 323.6 autoMR
27 214.8 8.0 25.9 autoMR
28 96.5 32.6 131.4 autoMR
29 341.4 14.4 78.6 autoMR
30 43.5 171.0 266.1 autoMR
31 41.4 169.2 274.6 autoMR
32 281.6 71.1 134.1 autoMR
33 192.8 2.4 46.8 autoMR
34 264.7 65.3 327.5 autoMR
35 89.0 67.2 321.7 autoMR
36 52.4 166.1 281.8 autoMR
37 193.5 7.3 216.1 autoMR
38 92.1 28.0 137.0 autoMR
39 90.6 107.5 123.3 autoMR
40 44.3 163.9 284.2 autoMR
41 82.8 32.2 142.7 autoMR
42 287.1 92.8 152.8 autoMR
43 273.1 60.3 320.5 autoMR
44 203.3 171.5 263.0 autoMR
45 123.9 174.7 346.6 autoMR
46 134.0 3.0 269.1 autoMR
47 95.7 38.4 134.3 autoMR
48 267.2 111.2 126.6 autoMR
49 253.1 76.1 334.1 autoMR
50 93.9 69.4 316.4 autoMR
51 21.7 165.1 262.0 autoMR
52 84.3 24.9 141.2 autoMR
53 146.0 10.8 93.2 autoMR
54 96.5 121.2 138.1 autoMR
55 141.6 18.6 104.9 autoMR
56 125.9 5.9 112.9 autoMR
57 84.0 171.3 300.2 autoMR
58 61.3 109.5 332.1 autoMR
59 64.6 169.9 301.2 autoMR
60 256.9 70.4 334.3 autoMR
61 146.1 177.0 18.0 autoMR
62 60.4 114.7 331.2 autoMR
63 43.0 171.8 260.3 autoMR
64 131.1 23.1 117.8 autoMR
65 289.6 97.6 154.2 autoMR
66 91.7 61.9 322.9 autoMR
67 108.4 19.2 119.6 autoMR
68 30.5 165.3 261.0 autoMR
69 55.6 115.3 332.2 autoMR
70 273.4 117.3 125.9 autoMR
71 358.2 162.8 244.2 autoMR
72 288.0 84.1 148.8 autoMR
73 46.5 176.5 280.9 autoMR
74 84.0 101.0 133.1 autoMR
75 246.6 81.3 349.9 autoMR
76 114.3 111.6 159.4 autoMR
77 243.2 12.3 169.2 autoMR
78 78.0 68.7 332.1 autoMR
79 16.9 162.8 267.8 autoMR
80 249.8 82.3 342.8 autoMR
81 192.7 16.6 52.3 autoMR
82 58.8 106.4 336.1 autoMR
83 83.5 67.0 329.8 autoMR
84 231.1 88.3 1.4 autoMR
85 10.5 161.1 252.7 autoMR
86 108.0 13.8 120.9 autoMR
87 268.8 109.9 119.6 autoMR
88 61.1 111.8 327.0 autoMR
89 75.9 72.0 336.5 autoMR
90 245.4 84.2 354.4 autoMR
91 138.5 7.9 258.9 autoMR
92 23.5 171.1 265.8 autoMR
93 235.8 87.0 359.1 autoMR
94 113.2 171.3 332.1 autoMR
95 242.5 80.3 357.0 autoMR
96 182.6 167.7 246.4 autoMR
97 196.2 173.0 240.0 autoMR
98 240.6 85.6 356.7 autoMR
99 133.0 28.2 114.7 autoMR
100 94.4 130.7 133.2 autoMR
101 112.0 33.5 120.4 autoMR
102 198.4 122.6 24.9 autoMR
103 175.3 172.7 44.6 autoMR
104 249.7 75.2 341.0 autoMR
105 197.1 121.2 19.2 autoMR
106 287.7 94.8 158.2 autoMR
107 234.1 89.2 353.5 autoMR
108 209.0 104.3 13.4 autoMR
109 66.0 111.2 326.0 autoMR
110 210.8 101.3 19.0 autoMR
111 67.4 78.7 354.5 autoMR
SET #5 of 32 TRIAL #1 of 111
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0443
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.193 (4.64)
Highest Score (Z-score): 39.8607 (4.45)
Lowest Score (Z-score): 1.42255 (-3.83)
Finding symmetry equivalents...
Done
937 unique interpolated peaks in FTF
Storing points...
Done
937 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.701 0.835 0.847 39.9092 4.46
2 0.712 0.845 0.849 39.4607 4.37
3 0.692 0.824 0.841 39.3927 4.35
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.909237
2 39.460708
3 39.392695
4 39.308585
5 39.272468
6 39.189286
7 39.183462
8 38.919903
9 38.814913
10 37.681767
11 36.876941
12 36.870830
13 36.852672
14 36.136968
15 36.123243
16 36.047021
17 36.011339
18 35.932680
19 35.929444
20 35.760515
21 35.757017
22 35.737920
23 35.679761
24 35.662577
25 35.659129
26 35.402522
27 35.379961
28 35.297566
29 35.267626
30 35.237578
31 35.171883
32 35.140927
33 35.038851
34 35.021375
35 35.014437
36 34.867149
37 34.857936
38 34.803546
39 34.649199
40 34.608598
41 34.112557
42 34.090264
43 34.085188
44 34.084086
45 34.082181
46 34.072823
47 33.989654
48 33.958203
49 33.785862
50 33.649389
51 33.630340
52 33.475977
53 33.470416
54 33.466061
55 33.465787
56 33.463636
57 33.434513
58 33.292504
59 33.278372
60 33.263482
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #1 of 111
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #1 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.701 0.835 0.847 +31.21 4.46 0 3 39.91/ 39.91
2 5 0.176 0.281 0.947 +30.31 4.33 9 3 39.27/ 39.31
3 7 0.679 0.290 0.936 +30.26 4.31 10 3 39.18/ 39.19
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.209539 3
2 30.306629 3
3 30.264618 3
$$
SET #5 of 32 TRIAL #2 of 111
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7626
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.7181 (4.47)
Highest Score (Z-score): 39.1695 (4.35)
Lowest Score (Z-score): -1.69249 (-4.79)
Finding symmetry equivalents...
Done
1101 unique interpolated peaks in FTF
Storing points...
Done
1101 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.555 0.296 0.106 39.3286 4.39
2 0.846 0.746 0.909 38.6618 4.24
3 0.420 0.871 0.470 38.4006 4.18
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.328629
2 38.661827
3 38.400601
4 38.155345
5 38.154294
6 38.134702
7 37.551470
8 37.355758
9 37.344299
10 37.012063
11 36.912802
12 36.587809
13 36.141411
14 36.130078
15 36.126280
16 36.064073
17 36.059480
18 36.055353
19 35.910029
20 35.896358
21 35.895610
22 35.576660
23 35.566468
24 35.364905
25 35.353371
26 35.335885
27 35.051145
28 35.040731
29 34.992291
30 34.980510
31 34.887181
32 34.875311
33 34.869268
34 34.852858
35 34.803084
36 34.557940
37 34.543216
38 34.459326
39 34.345675
40 34.048715
41 34.000552
42 33.981644
43 33.905669
44 33.893939
45 33.757211
46 33.737843
47 33.723623
48 33.647546
49 33.641481
50 33.637004
51 33.622402
52 33.533848
53 33.506113
54 33.441025
55 33.405796
56 33.341663
57 33.238286
58 33.235869
59 33.142116
60 33.114792
61 33.108697
62 33.096162
63 33.045249
64 33.018159
65 33.001000
66 32.993257
67 32.982930
68 32.977398
69 32.957996
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #2 of 111
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #2 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.555 0.296 0.106 +30.16 4.39 0 1 39.33/ 39.33
2 4 0.650 0.936 0.865 +29.82 4.13 10 2 38.16/ 38.16
3 2 0.846 0.746 0.909 +29.79 4.24 11 2 38.66/ 38.66
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.156482 1
2 29.817805 2
3 29.786995 2
$$
SET #5 of 32 TRIAL #3 of 111
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8392
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 19.0853 (4.49)
Highest Score (Z-score): 39.9464 (4.64)
Lowest Score (Z-score): 0.205015 (-4.20)
Finding symmetry equivalents...
Done
1072 unique interpolated peaks in FTF
Storing points...
Done
1072 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.845 0.755 0.908 39.9866 4.65
2 0.859 0.767 0.909 39.5047 4.55
3 0.818 0.736 0.901 39.3069 4.50
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.986650
2 39.504677
3 39.306914
4 37.721533
5 37.686715
6 36.900961
7 36.757781
8 36.603561
9 36.322900
10 36.317229
11 35.615361
12 35.529926
13 35.491723
14 35.485881
15 35.485493
16 35.477466
17 35.475211
18 35.271004
19 35.220852
20 35.017709
21 34.940607
22 34.926234
23 34.790355
24 34.787840
25 34.735222
26 34.539524
27 34.220745
28 33.887424
29 33.881190
30 33.855556
31 33.784232
32 33.772630
33 33.767092
34 33.766392
35 33.621270
36 33.611029
37 33.545473
38 33.491323
39 33.485304
40 33.421627
41 33.247625
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #3 of 111
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #3 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.859 0.767 0.909 +31.59 4.55 0 2 39.50/ 39.99
2 3 0.818 0.736 0.901 +30.21 4.50 1 1 39.31/ 39.31
3 9 0.794 0.553 0.100 +28.62 3.84 7 2 36.32/ 36.32
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.594638 2
2 30.205897 1
3 28.620151 2
$$
SET #5 of 32 TRIAL #4 of 111
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8216
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.6258 (4.53)
Highest Score (Z-score): 40.0983 (4.74)
Lowest Score (Z-score): 0.151824 (-4.08)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.184 0.288 0.956 40.2512 4.78
2 0.699 0.832 0.847 38.7370 4.44
3 0.470 0.924 0.974 38.6378 4.42
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.251153
2 38.737006
3 38.637811
4 36.332365
5 36.322395
6 36.220186
7 36.029425
8 36.016765
9 35.735518
10 34.641622
11 34.499426
12 34.355017
13 33.933361
14 33.787004
15 33.685983
16 33.655572
17 33.649051
18 33.590781
19 33.502927
20 33.446854
21 33.435953
22 33.354722
23 33.304049
24 33.257352
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #4 of 111
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #4 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.184 0.288 0.956 +31.61 4.78 0 1 40.25/ 40.25
2 2 0.699 0.832 0.847 +30.55 4.44 9 1 38.74/ 38.74
3 3 0.470 0.924 0.974 +28.78 4.42 11 1 38.64/ 38.64
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.613182 1
2 30.552086 1
3 28.777863 1
$$
SET #5 of 32 TRIAL #5 of 111
----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4767
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.4804 (4.56)
Highest Score (Z-score): 37.6968 (4.44)
Lowest Score (Z-score): -2.59453 (-4.40)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.821 0.740 0.902 37.7843 4.45
2 0.816 0.737 0.901 37.7657 4.45
3 0.823 0.741 0.903 37.7424 4.45
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.784290
2 37.765675
3 37.742382
4 36.179862
5 36.155272
6 36.155093
7 36.087841
8 35.103319
9 35.102426
10 34.652361
11 34.651828
12 34.638425
13 34.542071
14 33.920851
15 33.904606
16 33.890369
17 33.818466
18 33.720316
19 33.717360
20 33.707963
21 33.707594
22 33.569986
23 33.521663
24 33.422108
25 33.300173
26 33.294351
27 33.289118
28 33.228219
29 33.133293
30 32.991277
31 32.983391
32 32.945519
33 32.924393
34 32.747042
35 32.706582
36 32.635752
37 32.632633
38 32.538035
39 32.530397
40 32.529731
41 32.441443
42 32.439952
43 32.427082
44 32.424791
45 32.393342
46 32.392000
47 32.390017
48 32.294482
49 32.207250
50 32.104747
51 32.101475
52 32.082373
53 31.818376
54 31.672488
55 31.668758
56 31.648460
57 31.634981
58 31.425976
59 31.303555
60 31.228946
61 31.226624
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #5 of 111
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #5 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.823 0.741 0.903 +28.89 4.45 0 3 37.74/ 37.78
2 7 0.860 0.770 0.916 +28.25 4.08 1 1 36.09/ 36.09
3 6 0.342 0.006 0.089 +28.13 4.10 10 1 36.16/ 36.16
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.892956 3
2 28.247921 1
3 28.132789 1
$$
SET #5 of 32 TRIAL #6 of 111
----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3675
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.9405 (4.56)
Highest Score (Z-score): 38.478 (4.73)
Lowest Score (Z-score): 0.652239 (-3.57)
Finding symmetry equivalents...
Done
818 unique interpolated peaks in FTF
Storing points...
Done
818 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.445 0.910 0.977 38.5261 4.74
2 0.445 0.910 0.976 38.4937 4.73
3 0.170 0.287 0.953 38.0140 4.63
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.526147
2 38.493735
3 38.014015
4 37.952494
5 37.436695
6 36.891359
7 34.854157
8 33.486277
9 33.473817
10 33.328050
11 33.050882
12 33.037102
13 32.920338
14 32.766764
15 32.711837
16 32.710137
17 32.695923
18 32.664841
19 32.636300
20 32.481676
21 32.397767
22 32.151814
23 32.125533
24 32.116838
25 31.887019
26 31.590181
27 31.555258
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #6 of 111
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #6 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.445 0.910 0.976 +29.43 4.73 0 2 38.49/ 38.53
2 4 0.645 0.833 0.988 +29.32 4.61 5 2 37.95/ 37.95
3 3 0.170 0.287 0.953 +29.29 4.63 11 1 38.01/ 38.01
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.426858 2
2 29.321901 2
3 29.290676 1
$$
SET #5 of 32 TRIAL #7 of 111
----------------------------
Search Euler = 96.8 110.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4582
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3083 (4.70)
Highest Score (Z-score): 36.3107 (4.25)
Lowest Score (Z-score): -1.27543 (-3.74)
Finding symmetry equivalents...
Done
971 unique interpolated peaks in FTF
Storing points...
Done
971 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.681 0.271 0.926 36.3265 4.26
2 0.681 0.272 0.926 36.3237 4.25
3 0.456 0.785 0.919 35.6013 4.10
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.326527
2 36.323690
3 35.601322
4 35.527942
5 35.278673
6 35.265611
7 35.178473
8 34.439649
9 34.163824
10 34.158545
11 34.114211
12 33.886906
13 33.806230
14 33.790130
15 33.779176
16 33.669892
17 33.583413
18 33.547581
19 33.528625
20 33.365197
21 33.162288
22 32.835955
23 32.781326
24 32.755831
25 32.453911
26 32.426897
27 32.381883
28 32.372025
29 32.293756
30 32.279836
31 32.199295
32 32.161727
33 32.106884
34 32.074581
35 32.061358
36 31.606831
37 31.316341
38 31.217057
39 31.175472
40 31.162113
41 31.058073
42 31.001538
43 30.965996
44 30.955858
45 30.809330
46 30.748929
47 30.724704
48 30.708041
49 30.655994
50 30.644579
51 30.629519
52 30.585097
53 30.577706
54 30.557955
55 30.543609
56 30.521980
57 30.487255
58 30.486707
59 30.338199
60 30.332538
61 30.329345
62 30.307029
63 30.285725
64 30.281948
65 30.255624
66 30.062178
67 30.041734
68 29.980343
69 29.962108
70 29.962071
71 29.869387
72 29.857727
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #7 of 111
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #7 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.681 0.272 0.926 +27.23 4.25 0 2 36.32/ 36.33
2 4 0.456 0.785 0.919 +26.37 4.09 9 2 35.53/ 35.60
3 5 0.702 0.831 0.850 +26.21 4.03 9 4 35.28/ 35.28
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.225809 2
2 26.374419 2
3 26.205224 4
$$
SET #5 of 32 TRIAL #8 of 111
----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5614
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8429 (4.76)
Highest Score (Z-score): 37.2447 (4.49)
Lowest Score (Z-score): -3.43447 (-4.05)
Finding symmetry equivalents...
Done
835 unique interpolated peaks in FTF
Storing points...
Done
835 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.738 0.752 0.945 37.2663 4.50
2 0.738 0.752 0.946 37.2561 4.50
3 0.138 0.476 0.983 35.6526 4.16
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.266344
2 37.256123
3 35.652572
4 35.652152
5 35.079413
6 34.904165
7 34.893610
8 34.545794
9 34.536123
10 34.079079
11 34.072322
12 33.832608
13 33.780838
14 33.664201
15 33.538868
16 33.526784
17 33.486899
18 33.468117
19 33.354263
20 33.140533
21 33.105686
22 33.093041
23 33.009368
24 32.004431
25 31.997578
26 31.880773
27 31.863748
28 31.802848
29 31.765058
30 31.448795
31 31.384575
32 31.374688
33 31.238720
34 31.232132
35 31.139414
36 31.086021
37 31.042484
38 31.032695
39 31.027618
40 30.906056
41 30.878954
42 30.851583
43 30.757969
44 30.678416
45 30.651710
46 30.591003
47 30.558993
48 30.554972
49 30.551082
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #8 of 111
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #8 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.738 0.752 0.946 +28.92 4.50 0 2 37.26/ 37.27
2 6 0.687 0.276 0.922 +26.07 4.00 9 4 34.90/ 34.90
3 5 0.478 0.793 0.923 +25.85 4.04 6 1 35.08/ 35.08
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.916979 2
2 26.067235 4
3 25.845742 1
$$
SET #5 of 32 TRIAL #9 of 111
----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0763
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8553 (4.59)
Highest Score (Z-score): 41.9014 (5.68)
Lowest Score (Z-score): -3.03685 (-4.12)
Finding symmetry equivalents...
Done
859 unique interpolated peaks in FTF
Storing points...
Done
859 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.442 0.917 0.977 42.0265 5.71
2 0.177 0.291 0.959 37.8992 4.81
3 0.654 0.846 0.997 34.9552 4.17
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 42.026531
2 37.899214
3 34.955218
4 34.918570
5 34.510507
6 34.142413
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #9 of 111
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #9 of 111
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.442 0.917 0.977 +32.96 5.71 0 1 42.03/ 42.03
2 2 0.177 0.291 0.959 +29.26 4.81 11 1 37.90/ 37.90
3 4 0.654 0.845 0.996 +26.12 4.16 5 3 34.92/ 34.96
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.955042 1
2 29.260775 1
3 26.115324 3
$$
SET #5 of 32 TRIAL #10 of 111
-----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4746
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3991 (4.67)
Highest Score (Z-score): 38.5053 (4.73)
Lowest Score (Z-score): -5.73507 (-4.74)
Finding symmetry equivalents...
Done
906 unique interpolated peaks in FTF
Storing points...
Done
906 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.396 0.369 0.123 38.6227 4.76
2 0.720 0.871 0.979 37.1358 4.44
3 0.157 0.385 0.973 34.8763 3.95
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.622742
2 37.135791
3 34.876309
4 34.406514
5 34.030408
6 33.479071
7 33.466291
8 32.952514
9 32.744074
10 32.611748
11 32.396434
12 32.333910
13 32.333409
14 32.311655
15 32.306988
16 32.286440
17 32.144616
18 31.957245
19 31.881918
20 31.803756
21 31.803051
22 31.775228
23 31.773006
24 31.744169
25 31.616044
26 31.563611
27 31.555868
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #10 of 111
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #10 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.396 0.369 0.123 +28.93 4.76 0 1 38.62/ 38.62
2 2 0.720 0.871 0.979 +26.56 4.44 11 1 37.14/ 37.14
3 3 0.157 0.385 0.973 +25.99 3.95 6 2 34.88/ 34.88
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.927895 1
2 26.561060 1
3 25.991455 2
$$
SET #5 of 32 TRIAL #11 of 111
-----------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.629
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6288 (4.71)
Highest Score (Z-score): 35.659 (4.25)
Lowest Score (Z-score): -3.68783 (-4.10)
Finding symmetry equivalents...
Done
1088 unique interpolated peaks in FTF
Storing points...
Done
1088 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.471 0.190 0.104 35.6771 4.26
2 0.581 0.072 0.238 34.4151 3.99
3 0.581 0.072 0.238 34.4127 3.99
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.677134
2 34.415108
3 34.412676
4 33.914233
5 33.872244
6 33.868329
7 33.541884
8 32.955250
9 32.952880
10 32.951207
11 32.569978
12 32.563613
13 32.549561
14 32.540118
15 32.505440
16 32.414728
17 32.397083
18 32.308365
19 32.288025
20 32.286198
21 32.189589
22 32.178826
23 32.178114
24 32.090302
25 32.085355
26 32.046821
27 32.040801
28 32.015584
29 32.010097
30 31.979949
31 31.978496
32 31.523068
33 31.496698
34 31.338554
35 31.264907
36 30.897181
37 30.884244
38 30.672404
39 30.667084
40 30.656547
41 30.294579
42 30.292615
43 30.087716
44 30.058040
45 29.898835
46 29.689912
47 29.669000
48 29.659997
49 29.642861
50 29.581358
51 29.571500
52 29.563688
53 29.424354
54 29.424205
55 29.423969
56 29.410121
57 29.406676
58 29.393683
59 29.392877
60 29.392786
61 29.294021
62 29.258213
63 29.256280
64 29.247617
65 29.224803
66 29.176659
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #11 of 111
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #11 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.471 0.190 0.104 +26.53 4.26 0 1 35.68/ 35.68
2 9 0.422 0.993 0.017 +24.28 3.68 4 7 32.95/ 32.95
3 2 0.581 0.072 0.238 +24.18 3.99 6 2 34.42/ 34.42
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.529799 1
2 24.282365 7
3 24.176596 2
$$
SET #5 of 32 TRIAL #12 of 111
-----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8081
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6695 (4.74)
Highest Score (Z-score): 37.7192 (4.66)
Lowest Score (Z-score): -4.47011 (-4.25)
Finding symmetry equivalents...
Done
1081 unique interpolated peaks in FTF
Storing points...
Done
1081 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.475 0.190 0.111 37.8656 4.69
2 0.426 0.990 0.023 34.0803 3.89
3 0.418 0.980 0.016 33.8393 3.84
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.865585
2 34.080305
3 33.839279
4 33.644414
5 33.573332
6 33.566464
7 33.553483
8 33.273975
9 33.058084
10 33.054569
11 32.960258
12 32.686701
13 32.681853
14 32.648498
15 32.464287
16 32.411494
17 32.370429
18 32.343174
19 32.093324
20 32.044119
21 31.844305
22 31.842448
23 31.837734
24 31.812101
25 31.729677
26 31.677600
27 31.656273
28 31.553893
29 31.541359
30 31.528224
31 31.481401
32 31.247954
33 31.156076
34 31.110508
35 31.081389
36 31.079830
37 31.054016
38 31.015698
39 30.975871
40 30.947129
41 30.712155
42 30.690275
43 30.675836
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #12 of 111
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #12 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.475 0.190 0.111 +28.68 4.69 0 1 37.87/ 37.87
2 2 0.426 0.990 0.023 +25.12 3.89 4 5 34.08/ 34.08
3 11 0.044 0.146 0.593 +24.18 3.65 16 1 32.96/ 32.96
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.683342 1
2 25.120235 5
3 24.176354 1
$$
SET #5 of 32 TRIAL #13 of 111
-----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6621
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7509 (4.67)
Highest Score (Z-score): 34.5616 (4.03)
Lowest Score (Z-score): -5.72522 (-4.60)
Finding symmetry equivalents...
Done
1057 unique interpolated peaks in FTF
Storing points...
Done
1057 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 98 sites over 67.5% of top
98 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.289 0.931 0.901 34.6661 4.05
2 0.628 0.485 0.997 32.9374 3.68
3 0.033 0.209 0.621 32.7443 3.64
#SITES = 98: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.666088
2 32.937424
3 32.744297
4 32.738464
5 32.738039
6 32.712879
7 32.607036
8 32.370200
9 32.358971
10 32.357263
11 32.349373
12 32.319190
13 32.273049
14 32.257298
15 32.152036
16 32.147911
17 32.111966
18 32.034932
19 31.980928
20 31.676790
21 31.627257
22 31.581777
23 31.569197
24 31.538956
25 31.535408
26 31.424058
27 31.347682
28 31.303566
29 31.278465
30 31.256533
31 31.179336
32 31.025885
33 30.973831
34 30.946858
35 30.901213
36 30.899301
37 30.866599
38 30.855965
39 30.839614
40 30.813045
41 30.768510
42 30.555097
43 30.504875
44 30.503753
45 30.476888
46 30.379673
47 30.346150
48 30.327774
49 30.320692
50 30.259368
51 30.250360
52 30.236900
53 30.164496
54 30.100462
55 30.004263
56 29.985519
57 29.967128
58 29.887062
59 29.745171
60 29.737536
61 29.674048
62 29.671095
63 29.591634
64 29.579690
65 29.547453
66 29.511184
67 29.498900
68 29.451064
69 29.438062
70 29.430368
71 29.402530
72 29.380758
73 29.264951
74 29.228003
75 29.223058
76 29.204869
77 29.059471
78 29.032356
79 29.029656
80 28.966046
81 28.943190
82 28.936453
83 28.924698
84 28.917832
85 28.896267
86 28.874718
87 28.853563
88 28.852143
89 28.804653
90 28.788791
91 28.738591
92 28.719107
93 28.656189
94 28.656103
95 28.643218
96 28.623666
97 28.615459
98 28.597443
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #13 of 111
0% 100%
|==| DONE
Top 98 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #13 of 111
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.289 0.931 0.901 +25.33 4.05 0 1 34.67/ 34.67
2 8 0.398 0.971 0.986 +24.37 3.56 3 3 32.37/ 32.37
3 7 0.855 0.901 0.567 +23.68 3.61 12 2 32.61/ 32.61
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.329149 1
2 24.366762 3
3 23.677349 2
$$
SET #5 of 32 TRIAL #14 of 111
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7303
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5256 (4.70)
Highest Score (Z-score): 36.7974 (4.52)
Lowest Score (Z-score): -2.37429 (-3.81)
Finding symmetry equivalents...
Done
1231 unique interpolated peaks in FTF
Storing points...
Done
1231 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.755 0.979 0.184 36.8766 4.54
2 0.755 0.979 0.184 36.8546 4.54
3 0.943 0.939 0.423 35.8191 4.32
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.876645
2 36.854601
3 35.819139
4 35.810207
5 35.451807
6 35.428377
7 33.613795
8 33.609103
9 33.513082
10 33.441755
11 33.430194
12 33.296805
13 33.271408
14 32.598525
15 32.311139
16 32.302143
17 32.281115
18 32.254994
19 32.013453
20 31.993760
21 31.967475
22 31.744451
23 31.698000
24 31.692013
25 31.415619
26 31.390134
27 31.382427
28 31.378576
29 31.132144
30 31.123411
31 31.059984
32 30.880606
33 30.789357
34 30.761505
35 30.746872
36 30.717012
37 30.564845
38 30.545171
39 30.442900
40 30.442880
41 30.261960
42 30.204291
43 30.164836
44 29.989033
45 29.984356
46 29.974366
47 29.951934
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #14 of 111
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #14 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.755 0.979 0.184 +27.04 4.54 0 2 36.85/ 36.88
2 5 0.947 0.108 0.536 +26.55 4.24 9 2 35.45/ 35.45
3 3 0.943 0.939 0.423 +26.00 4.32 8 2 35.82/ 35.82
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.036323 2
2 26.545213 2
3 26.001329 2
$$
SET #5 of 32 TRIAL #15 of 111
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1475
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8566 (4.67)
Highest Score (Z-score): 34.2773 (4.16)
Lowest Score (Z-score): -4.10584 (-4.06)
Finding symmetry equivalents...
Done
1139 unique interpolated peaks in FTF
Storing points...
Done
1139 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.470 0.186 0.099 34.3400 4.17
2 0.115 0.871 0.576 33.1659 3.92
3 0.028 0.016 0.503 33.0229 3.89
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.340023
2 33.165884
3 33.022926
4 32.987792
5 32.630583
6 32.529042
7 32.512585
8 32.302088
9 32.264202
10 32.065810
11 32.000084
12 31.985918
13 31.876350
14 31.871035
15 31.705059
16 31.671795
17 31.336277
18 31.182390
19 31.108008
20 30.834564
21 30.806773
22 30.740547
23 30.697811
24 30.680418
25 30.553442
26 30.465253
27 30.431256
28 30.133554
29 30.035832
30 29.999873
31 29.985578
32 29.961989
33 29.948541
34 29.547086
35 29.519175
36 29.470804
37 29.411454
38 29.405386
39 29.156636
40 29.148264
41 29.037203
42 29.031412
43 29.014281
44 28.996356
45 28.946011
46 28.901158
47 28.889755
48 28.886092
49 28.872157
50 28.808746
51 28.792758
52 28.780130
53 28.771657
54 28.763642
55 28.758587
56 28.731014
57 28.692442
58 28.687509
59 28.675725
60 28.580849
61 28.539637
62 28.470901
63 28.432762
64 28.426640
65 28.422366
66 28.415093
67 28.414080
68 28.392750
69 28.373977
70 28.364179
71 28.340559
72 28.254355
73 28.252280
74 28.072734
75 28.064747
76 28.053232
77 28.052508
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #15 of 111
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #15 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.470 0.186 0.099 +25.24 4.17 0 1 34.34/ 34.34
2 14 0.697 0.802 0.935 +23.83 3.64 12 2 31.87/ 31.87
3 4 0.029 0.016 0.503 +23.46 3.88 15 2 32.99/ 33.02
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.242575 1
2 23.827756 2
3 23.455215 2
$$
SET #5 of 32 TRIAL #16 of 111
-----------------------------
Search Euler = 272.3 79.7 138.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8592
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7822 (4.80)
Highest Score (Z-score): 39.5644 (5.16)
Lowest Score (Z-score): -6.28152 (-4.39)
Finding symmetry equivalents...
Done
1260 unique interpolated peaks in FTF
Storing points...
Done
1260 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 19 sites over 67.5% of top
19 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.433 0.050 0.008 39.7855 5.21
2 0.434 0.051 0.008 39.7775 5.21
3 0.477 0.047 0.092 38.2279 4.88
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.785525
2 39.777453
3 38.227943
4 36.736812
5 33.621917
6 32.937003
7 32.928646
8 32.776549
9 32.767146
10 32.695254
11 32.453885
12 32.445970
13 32.262459
14 32.224410
15 32.022105
16 31.919340
17 31.874842
18 31.730349
19 31.685546
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #16 of 111
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #16 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.477 0.047 0.092 +29.59 4.88 0 1 38.23/ 38.23
2 2 0.434 0.051 0.008 +29.55 5.21 2 2 39.78/ 39.79
3 4 0.394 0.429 0.008 +27.52 4.57 10 1 36.74/ 36.74
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.593026 1
2 29.553288 2
3 27.515512 1
$$
SET #5 of 32 TRIAL #17 of 111
-----------------------------
Search Euler = 260.4 71.5 327.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2031
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0018 (4.47)
Highest Score (Z-score): 34.1033 (4.27)
Lowest Score (Z-score): -3.93104 (-4.23)
Finding symmetry equivalents...
Done
1006 unique interpolated peaks in FTF
Storing points...
Done
1006 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.797 0.736 0.885 34.2358 4.30
2 0.806 0.738 0.890 34.0080 4.25
3 0.817 0.749 0.898 33.7250 4.18
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.235831
2 34.008036
3 33.724999
4 33.719222
5 33.667859
6 32.338158
7 32.309171
8 31.739844
9 31.226232
10 31.008337
11 30.308537
12 30.286744
13 30.234877
14 30.186880
15 29.954156
16 29.945045
17 29.794451
18 29.771504
19 29.664747
20 29.659733
21 29.378122
22 29.366957
23 29.364818
24 29.344658
25 29.290413
26 29.289106
27 29.238513
28 29.202167
29 29.202051
30 29.194043
31 29.139734
32 29.079769
33 28.999015
34 28.885972
35 28.885761
36 28.842302
37 28.830625
38 28.809352
39 28.797369
40 28.796528
41 28.794607
42 28.765660
43 28.759861
44 28.750006
45 28.740699
46 28.730030
47 28.691782
48 28.672515
49 28.644042
50 28.613752
51 28.588883
52 28.550473
53 28.550198
54 28.513488
55 28.501476
56 28.412953
57 28.400334
58 28.361845
59 28.346702
60 28.318708
61 28.254853
62 28.237134
63 28.217587
64 28.148625
65 28.130825
66 28.114909
67 28.093420
68 28.062181
69 28.025275
70 27.991913
71 27.990693
72 27.988267
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #17 of 111
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #17 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.848 0.775 0.907 +25.96 4.18 0 3 33.72/ 33.72
2 1 0.797 0.736 0.885 +25.91 4.30 1 2 34.24/ 34.24
3 6 0.523 0.917 0.962 +24.17 3.87 9 2 32.34/ 32.34
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.962929 3
2 25.906734 2
3 24.166951 2
$$
SET #5 of 32 TRIAL #18 of 111
-----------------------------
Search Euler = 272.4 115.1 146.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2688
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.783 (4.80)
Highest Score (Z-score): 37.2491 (4.68)
Lowest Score (Z-score): -7.27703 (-4.59)
Finding symmetry equivalents...
Done
887 unique interpolated peaks in FTF
Storing points...
Done
887 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.396 0.368 0.131 37.3855 4.71
2 0.396 0.368 0.130 37.3635 4.70
3 0.668 0.548 0.081 34.9312 4.20
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.385466
2 37.363491
3 34.931156
4 34.902926
5 34.473715
6 34.459173
7 33.709805
8 33.677075
9 33.556412
10 33.523486
11 33.512813
12 33.260262
13 32.833993
14 32.787958
15 31.880438
16 31.405359
17 31.362804
18 31.212416
19 31.178307
20 31.120886
21 31.119811
22 31.108292
23 31.098754
24 31.083095
25 31.071413
26 31.056825
27 30.840022
28 30.766048
29 30.753057
30 30.749825
31 30.735204
32 30.721046
33 30.700754
34 30.583778
35 30.534714
36 30.528181
37 30.510707
38 30.471507
39 30.455533
40 30.332046
41 30.289833
42 30.205778
43 30.149367
44 30.081147
45 30.070789
46 30.046434
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #18 of 111
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #18 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.396 0.368 0.130 +27.36 4.70 0 2 37.36/ 37.39
2 4 0.669 0.547 0.081 +26.26 4.19 6 2 34.90/ 34.93
3 8 0.231 0.101 0.024 +24.69 3.93 5 2 33.68/ 33.71
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.357999 2
2 26.259021 2
3 24.685213 2
$$
SET #5 of 32 TRIAL #19 of 111
-----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5278
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6218 (4.78)
Highest Score (Z-score): 35.5971 (4.38)
Lowest Score (Z-score): -5.53074 (-4.21)
Finding symmetry equivalents...
Done
1092 unique interpolated peaks in FTF
Storing points...
Done
1092 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.479 0.192 0.113 35.7608 4.42
2 0.579 0.068 0.228 33.7922 4.01
3 0.580 0.069 0.229 33.7888 4.01
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.760769
2 33.792169
3 33.788823
4 33.582702
5 33.582468
6 33.222133
7 32.886784
8 32.470045
9 32.201289
10 32.156459
11 31.867285
12 31.851339
13 31.739076
14 31.732441
15 31.727553
16 31.719884
17 31.289809
18 31.180857
19 31.180033
20 31.126528
21 31.085383
22 31.036279
23 31.030550
24 30.941881
25 30.903836
26 30.795574
27 30.740651
28 30.264052
29 30.248084
30 30.199855
31 30.133804
32 30.000863
33 29.873543
34 29.667641
35 29.475922
36 29.445939
37 29.430697
38 29.416346
39 29.412111
40 29.407027
41 29.347387
42 29.172540
43 29.112328
44 29.111286
45 29.096619
46 28.939172
47 28.933255
48 28.928092
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #19 of 111
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #19 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.479 0.192 0.113 +26.41 4.42 0 1 35.76/ 35.76
2 5 0.423 0.987 0.016 +25.21 3.96 4 3 33.58/ 33.58
3 7 0.043 0.147 0.591 +24.26 3.82 16 1 32.89/ 32.89
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.405961 1
2 25.210483 3
3 24.264621 1
$$
SET #5 of 32 TRIAL #20 of 111
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3917
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8428 (4.75)
Highest Score (Z-score): 34.8939 (4.22)
Lowest Score (Z-score): -4.57212 (-4.09)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.693 0.868 0.956 34.9576 4.24
2 0.696 0.869 0.959 34.9367 4.23
3 0.690 0.866 0.954 34.9204 4.23
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.957646
2 34.936681
3 34.920374
4 34.233898
5 34.112647
6 33.578622
7 33.351068
8 32.992526
9 32.841093
10 32.836370
11 32.241791
12 32.239146
13 32.050236
14 32.045054
15 31.993447
16 31.966834
17 31.849470
18 31.805066
19 31.624368
20 31.584607
21 31.535547
22 31.512078
23 31.509864
24 31.490849
25 31.406148
26 31.267682
27 31.227404
28 31.099261
29 31.028385
30 30.970984
31 30.918622
32 30.893296
33 30.521177
34 30.509553
35 30.364506
36 30.088120
37 30.088045
38 29.888805
39 29.812469
40 29.803854
41 29.745747
42 29.633623
43 29.608277
44 29.598118
45 29.580063
46 29.333227
47 29.313024
48 29.286984
49 29.225563
50 29.188586
51 29.171468
52 29.134450
53 29.107730
54 29.036213
55 28.839190
56 28.824025
57 28.822089
58 28.812827
59 28.807717
60 28.806769
61 28.683536
62 28.668365
63 28.637769
64 28.586594
65 28.585478
66 28.564237
67 28.556159
68 28.512573
69 28.467784
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #20 of 111
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #20 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.696 0.869 0.959 +24.37 4.23 0 5 34.94/ 34.96
2 6 0.416 0.523 0.234 +24.33 3.95 11 1 33.58/ 33.58
3 8 0.413 0.146 0.944 +23.89 3.82 10 1 32.99/ 32.99
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.368230 5
2 24.328974 1
3 23.885900 1
$$
SET #5 of 32 TRIAL #21 of 111
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2412
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8973 (4.66)
Highest Score (Z-score): 34.5104 (4.21)
Lowest Score (Z-score): -2.46267 (-3.72)
Finding symmetry equivalents...
Done
1101 unique interpolated peaks in FTF
Storing points...
Done
1101 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 88 sites over 67.5% of top
88 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.947 0.929 0.421 34.5937 4.22
2 0.753 0.978 0.183 34.0816 4.11
3 0.764 0.984 0.189 33.6831 4.03
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.593724
2 34.081577
3 33.683056
4 33.537596
5 33.483547
6 33.003743
7 33.002507
8 32.363661
9 31.847201
10 31.818467
11 31.555490
12 31.543195
13 31.493820
14 31.384937
15 31.379074
16 31.344491
17 31.334653
18 31.316331
19 31.291037
20 31.180953
21 30.953234
22 30.900024
23 30.882520
24 30.873452
25 30.838085
26 30.554211
27 30.535764
28 30.531065
29 30.465225
30 30.451319
31 30.390850
32 30.386395
33 30.232429
34 29.996351
35 29.922686
36 29.896243
37 29.867218
38 29.848983
39 29.830893
40 29.686270
41 29.611271
42 29.585638
43 29.496045
44 29.481504
45 29.453305
46 29.429780
47 29.391144
48 29.387804
49 29.375058
50 29.245730
51 29.224728
52 29.217869
53 29.209142
54 29.207770
55 29.206232
56 29.205113
57 29.074728
58 29.047908
59 28.996154
60 28.893007
61 28.852813
62 28.784616
63 28.763168
64 28.747557
65 28.712829
66 28.669734
67 28.645663
68 28.645453
69 28.641681
70 28.615277
71 28.601671
72 28.586250
73 28.571091
74 28.557032
75 28.452097
76 28.425001
77 28.412378
78 28.382559
79 28.380109
80 28.368429
81 28.357650
82 28.349763
83 28.338684
84 28.313358
85 28.275950
86 28.255906
87 28.230532
88 28.217775
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #21 of 111
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #21 of 111
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.753 0.978 0.183 +24.69 4.11 0 2 34.08/ 34.08
2 1 0.947 0.929 0.421 +24.35 4.22 8 1 34.59/ 34.59
3 6 0.465 0.986 0.161 +24.21 3.88 6 2 33.00/ 33.00
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.692058 2
2 24.349636 1
3 24.206765 2
$$
SET #5 of 32 TRIAL #22 of 111
-----------------------------
Search Euler = 273.2 82.4 310.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0248
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.885 (4.54)
Highest Score (Z-score): 34.5345 (4.33)
Lowest Score (Z-score): -4.70741 (-4.32)
Finding symmetry equivalents...
Done
1050 unique interpolated peaks in FTF
Storing points...
Done
1050 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.980 0.357 0.953 34.6129 4.35
2 0.981 0.358 0.954 34.5870 4.34
3 0.490 0.380 0.972 34.3358 4.29
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.612912
2 34.586966
3 34.335781
4 34.258018
5 34.234792
6 33.794091
7 33.793625
8 32.990001
9 32.955678
10 32.475829
11 32.462431
12 32.249923
13 32.228910
14 32.227864
15 32.221688
16 32.174291
17 31.943228
18 31.859854
19 31.830817
20 31.820638
21 31.639498
22 31.573045
23 31.532219
24 31.507022
25 31.108830
26 31.106884
27 31.033639
28 30.982050
29 30.915825
30 30.872971
31 30.807976
32 30.740379
33 30.717986
34 29.734377
35 29.720645
36 29.716174
37 29.667557
38 29.521633
39 29.504992
40 29.452343
41 29.423699
42 29.391122
43 29.388244
44 29.337248
45 29.229700
46 29.198181
47 29.193413
48 29.185878
49 29.169315
50 28.970442
51 28.900426
52 28.866308
53 28.821861
54 28.800015
55 28.742100
56 28.719763
57 28.519525
58 28.512055
59 28.489940
60 28.487178
61 28.465248
62 28.463532
63 28.458604
64 28.452673
65 28.447498
66 28.421467
67 28.417697
68 28.407973
69 28.407197
70 28.403737
71 28.402898
72 28.385650
73 28.338907
74 28.304686
75 28.302731
76 28.302704
77 28.245612
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #22 of 111
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #22 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.981 0.358 0.954 +26.38 4.34 0 2 34.59/ 34.61
2 3 0.490 0.380 0.972 +26.32 4.29 10 1 34.34/ 34.34
3 7 0.796 0.549 0.104 +25.57 4.17 8 2 33.79/ 33.79
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.375594 2
2 26.322242 1
3 25.567866 2
$$
SET #5 of 32 TRIAL #23 of 111
-----------------------------
Search Euler = 60.1 176.1 284.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4035
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3504 (4.71)
Highest Score (Z-score): 34.3191 (4.24)
Lowest Score (Z-score): -4.86326 (-4.08)
Finding symmetry equivalents...
Done
1121 unique interpolated peaks in FTF
Storing points...
Done
1121 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 84 sites over 67.5% of top
84 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.105 0.780 0.838 34.4256 4.26
2 0.093 0.773 0.830 34.0322 4.18
3 0.114 0.793 0.847 33.9577 4.16
#SITES = 84: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.425632
2 34.032207
3 33.957690
4 33.178360
5 33.171298
6 33.132705
7 33.114697
8 33.049128
9 33.022424
10 32.991059
11 32.754031
12 32.374983
13 32.357909
14 32.305064
15 32.270596
16 31.800171
17 31.799336
18 31.463084
19 30.900170
20 30.832700
21 30.597103
22 30.572846
23 30.257699
24 30.192056
25 30.182352
26 30.112932
27 30.049956
28 30.039585
29 30.036981
30 30.019134
31 30.000718
32 29.981359
33 29.874349
34 29.783663
35 29.761086
36 29.724523
37 29.702010
38 29.691847
39 29.689029
40 29.657392
41 29.654081
42 29.647715
43 29.634595
44 29.559238
45 29.490108
46 29.380590
47 29.380415
48 29.338670
49 29.297992
50 29.281040
51 29.278059
52 29.271688
53 29.251521
54 29.246732
55 29.244692
56 29.129178
57 29.128389
58 28.913677
59 28.887250
60 28.771096
61 28.690524
62 28.688956
63 28.647106
64 28.638107
65 28.633402
66 28.602136
67 28.599702
68 28.569175
69 28.521391
70 28.512210
71 28.427491
72 28.420526
73 28.352187
74 28.345462
75 28.344297
76 28.337868
77 28.331758
78 28.327801
79 28.301623
80 28.192300
81 28.191479
82 28.004895
83 27.992675
84 27.976901
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #23 of 111
0% 100%
|==| DONE
Top 84 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #23 of 111
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.105 0.780 0.838 +24.56 4.26 0 3 34.43/ 34.43
2 7 0.084 0.857 0.889 +24.35 3.98 2 2 33.11/ 33.13
3 9 0.794 0.956 0.984 +23.84 3.96 10 2 33.02/ 33.02
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.556553 3
2 24.353997 2
3 23.844217 2
$$
SET #5 of 32 TRIAL #24 of 111
-----------------------------
Search Euler = 164.1 177.3 30.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2385
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7547 (4.79)
Highest Score (Z-score): 34.3075 (4.29)
Lowest Score (Z-score): -6.87781 (-4.30)
Finding symmetry equivalents...
Done
1053 unique interpolated peaks in FTF
Storing points...
Done
1053 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.772 0.932 0.920 34.3709 4.30
2 0.505 0.302 0.993 33.4002 4.10
3 0.500 0.292 0.986 33.0173 4.02
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.370943
2 33.400156
3 33.017296
4 32.997554
5 32.810190
6 32.807730
7 32.733031
8 32.654195
9 32.613255
10 32.322286
11 31.733298
12 31.583386
13 31.557710
14 31.060195
15 31.056818
16 30.702030
17 30.689833
18 30.629516
19 30.603469
20 30.599238
21 30.581971
22 30.574685
23 30.557407
24 30.548696
25 30.492855
26 30.407626
27 30.299036
28 30.291050
29 30.197823
30 30.170218
31 30.089163
32 30.067461
33 30.054596
34 30.005806
35 29.781033
36 29.676133
37 29.548694
38 29.536035
39 29.366243
40 29.354150
41 29.201344
42 29.194918
43 29.131759
44 29.049331
45 29.040170
46 28.814077
47 28.804047
48 28.759736
49 28.624816
50 28.553686
51 28.543612
52 28.513561
53 28.505650
54 28.493985
55 28.417199
56 28.397592
57 28.385319
58 28.378998
59 28.378738
60 28.363253
61 28.348221
62 28.339215
63 28.316369
64 28.308591
65 28.306441
66 28.300915
67 28.283110
68 28.266520
69 28.246193
70 28.235386
71 28.226752
72 28.195427
73 28.069386
74 28.062525
75 27.972103
76 27.961773
77 27.959668
78 27.760391
79 27.754694
80 27.742638
81 27.741099
82 27.705255
83 27.680048
84 27.676383
85 27.671604
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #24 of 111
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #24 of 111
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.772 0.932 0.920 +24.69 4.30 0 1 34.37/ 34.37
2 2 0.505 0.302 0.993 +24.50 4.10 12 2 33.40/ 33.40
3 5 0.965 0.431 0.958 +24.43 3.97 9 3 32.81/ 32.81
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.687976 1
2 24.501778 2
3 24.434595 3
$$
SET #5 of 32 TRIAL #25 of 111
-----------------------------
Search Euler = 272.3 15.5 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2754
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1284 (4.79)
Highest Score (Z-score): 34.2987 (4.21)
Lowest Score (Z-score): -7.58785 (-4.53)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.472 0.188 0.113 34.3565 4.22
2 0.992 0.975 0.075 32.5015 3.83
3 0.416 0.967 0.023 32.1928 3.77
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.356538
2 32.501500
3 32.192800
4 32.187174
5 32.088404
6 32.073743
7 32.038346
8 31.847384
9 31.830870
10 31.806982
11 31.791276
12 31.783783
13 31.748976
14 31.726248
15 31.707808
16 31.662571
17 31.647845
18 31.432052
19 31.422320
20 31.332274
21 31.237920
22 31.185618
23 31.126062
24 30.922393
25 30.908099
26 30.710526
27 30.687659
28 30.642033
29 30.641780
30 30.581697
31 30.392542
32 30.370836
33 30.359078
34 30.224744
35 30.099775
36 30.095609
37 30.068594
38 29.922261
39 29.908585
40 29.872214
41 29.824359
42 29.742343
43 29.730034
44 29.459382
45 29.445762
46 29.444360
47 29.330174
48 29.328946
49 29.286698
50 29.015763
51 29.013388
52 28.989331
53 28.963771
54 28.906319
55 28.868369
56 28.681400
57 28.672440
58 28.617671
59 28.569744
60 28.517738
61 28.481691
62 28.367773
63 28.225560
64 28.048116
65 27.973331
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #25 of 111
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #25 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.472 0.188 0.113 +24.92 4.22 0 1 34.36/ 34.36
2 14 0.980 0.959 0.065 +23.03 3.67 9 2 31.73/ 32.50
3 5 0.447 0.922 0.044 +22.60 3.75 5 2 32.09/ 32.09
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.917359 1
2 23.028067 2
3 22.599184 2
$$
SET #5 of 32 TRIAL #26 of 111
-----------------------------
Search Euler = 259.1 74.4 323.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8315
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5432 (4.46)
Highest Score (Z-score): 32.6119 (4.06)
Lowest Score (Z-score): -4.74998 (-4.33)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 95 sites over 67.5% of top
95 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.800 0.734 0.888 32.7421 4.08
2 0.797 0.732 0.886 32.7203 4.08
3 0.801 0.735 0.888 32.7103 4.08
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.742066
2 32.720328
3 32.710299
4 32.693039
5 32.308352
6 32.239821
7 32.219570
8 32.211287
9 32.168324
10 32.138847
11 31.640000
12 31.553605
13 31.084805
14 30.484601
15 30.049823
16 30.025718
17 29.835682
18 29.646641
19 29.605294
20 29.550043
21 29.528986
22 29.225122
23 29.221457
24 29.221295
25 29.139037
26 29.133150
27 29.131100
28 29.128585
29 29.104264
30 29.096370
31 29.028159
32 28.921468
33 28.918463
34 28.908290
35 28.861885
36 28.749754
37 28.731586
38 28.614169
39 28.560487
40 28.506107
41 28.491032
42 28.483948
43 28.471958
44 28.467515
45 28.450975
46 28.429095
47 28.394406
48 28.176860
49 28.104704
50 28.104666
51 28.090299
52 28.056520
53 28.046829
54 27.976385
55 27.976138
56 27.908835
57 27.900221
58 27.888532
59 27.863479
60 27.784497
61 27.774877
62 27.728886
63 27.695933
64 27.691564
65 27.682052
66 27.675968
67 27.627453
68 27.614285
69 27.587254
70 27.482864
71 27.475403
72 27.466223
73 27.441230
74 27.387459
75 27.351109
76 27.339161
77 27.329514
78 27.307132
79 27.269275
80 27.263962
81 27.260033
82 27.254529
83 27.186047
84 27.180461
85 27.163533
86 27.095987
87 27.078891
88 27.073472
89 27.021126
90 27.020377
91 27.007902
92 26.996767
93 26.981765
94 26.938736
95 26.836175
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #26 of 111
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #26 of 111
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.855 0.782 0.909 +24.36 3.97 0 4 32.22/ 32.24
2 10 0.526 0.922 0.967 +24.05 3.95 9 4 32.14/ 32.17
3 3 0.801 0.735 0.888 +23.90 4.08 1 5 32.71/ 32.74
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.356744 4
2 24.053668 4
3 23.903031 5
$$
SET #5 of 32 TRIAL #27 of 111
-----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1692
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.941 (4.52)
Highest Score (Z-score): 36.7587 (4.83)
Lowest Score (Z-score): -3.2969 (-4.03)
Finding symmetry equivalents...
Done
1088 unique interpolated peaks in FTF
Storing points...
Done
1088 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.535 0.885 0.003 36.8468 4.85
2 0.537 0.887 0.004 36.8243 4.84
3 0.235 0.909 0.988 34.6378 4.36
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.846786
2 36.824303
3 34.637844
4 33.148803
5 32.313325
6 32.091262
7 32.038175
8 31.999474
9 31.998658
10 31.388015
11 31.375863
12 31.374479
13 31.362904
14 30.485879
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #27 of 111
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #27 of 111
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.535 0.885 0.003 +27.65 4.85 0 2 36.85/ 36.85
2 4 0.761 0.399 0.479 +24.11 4.03 14 1 33.15/ 33.15
3 3 0.235 0.909 0.988 +24.07 4.36 6 1 34.64/ 34.64
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.650369 2
2 24.107221 1
3 24.074917 1
$$
SET #5 of 32 TRIAL #28 of 111
-----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9692
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3625 (4.64)
Highest Score (Z-score): 34.1976 (4.28)
Lowest Score (Z-score): -6.46713 (-4.49)
Finding symmetry equivalents...
Done
1037 unique interpolated peaks in FTF
Storing points...
Done
1037 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.241 0.737 0.976 34.3175 4.30
2 0.756 0.772 0.929 34.3116 4.30
3 0.756 0.772 0.929 34.2792 4.29
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.317532
2 34.311587
3 34.279233
4 33.296596
5 32.140019
6 31.531254
7 31.067545
8 30.680207
9 30.603420
10 30.486254
11 30.464243
12 30.453974
13 30.435536
14 30.423292
15 30.145621
16 30.136367
17 29.562032
18 29.362168
19 29.320233
20 29.265445
21 29.211455
22 29.141534
23 29.095697
24 29.077337
25 28.983488
26 28.948713
27 28.923628
28 28.849782
29 28.821035
30 28.651700
31 28.549913
32 28.542546
33 28.534102
34 28.519573
35 28.493641
36 28.454734
37 28.437879
38 28.413559
39 28.411061
40 28.371137
41 28.302225
42 28.301166
43 28.296524
44 28.272378
45 28.263604
46 28.250056
47 28.189207
48 28.131998
49 28.092477
50 28.081314
51 28.047076
52 27.986050
53 27.907099
54 27.905990
55 27.863958
56 27.832669
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #28 of 111
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #28 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.241 0.737 0.976 +26.30 4.30 0 1 34.32/ 34.32
2 3 0.756 0.772 0.929 +25.46 4.29 10 2 34.28/ 34.31
3 4 0.485 0.292 0.946 +25.09 4.08 10 1 33.30/ 33.30
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.298739 1
2 25.464859 2
3 25.093098 1
$$
SET #5 of 32 TRIAL #29 of 111
-----------------------------
Search Euler = 341.4 14.4 78.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2136
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3697 (4.60)
Highest Score (Z-score): 34.2018 (4.31)
Lowest Score (Z-score): -5.01304 (-4.21)
Finding symmetry equivalents...
Done
985 unique interpolated peaks in FTF
Storing points...
Done
985 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.860 0.913 0.568 34.3208 4.34
2 0.861 0.913 0.568 34.3116 4.33
3 0.291 0.932 0.914 33.6683 4.19
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.320767
2 34.311647
3 33.668345
4 32.546608
5 32.431323
6 32.401286
7 32.285266
8 32.124658
9 32.077291
10 32.047227
11 31.366840
12 31.358816
13 31.140869
14 30.820051
15 30.794607
16 30.775131
17 30.753750
18 30.630403
19 30.605973
20 30.533674
21 30.527520
22 30.492670
23 30.269314
24 30.244755
25 30.171890
26 30.066751
27 30.037801
28 30.000485
29 29.872751
30 29.857232
31 29.818813
32 29.657838
33 29.640941
34 29.616984
35 29.605184
36 29.594048
37 29.586034
38 29.581092
39 29.564289
40 29.478331
41 29.477781
42 29.299538
43 29.134052
44 29.127387
45 28.844626
46 28.788296
47 28.784745
48 28.769604
49 28.739415
50 28.709252
51 28.639529
52 28.567162
53 28.556462
54 28.439178
55 28.427608
56 28.359894
57 28.332995
58 28.332937
59 28.293289
60 28.192756
61 28.173413
62 28.161378
63 28.092647
64 28.024504
65 28.021952
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #29 of 111
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #29 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.860 0.913 0.568 +25.73 4.34 0 2 34.32/ 34.32
2 3 0.291 0.932 0.914 +24.69 4.19 12 1 33.67/ 33.67
3 4 0.935 0.762 0.883 +23.87 3.95 10 2 32.55/ 32.55
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.732863 2
2 24.688492 1
3 23.868511 2
$$
SET #5 of 32 TRIAL #30 of 111
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1673
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3809 (4.72)
Highest Score (Z-score): 35.4676 (4.47)
Lowest Score (Z-score): -6.97269 (-4.53)
Finding symmetry equivalents...
Done
1111 unique interpolated peaks in FTF
Storing points...
Done
1111 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.780 0.140 0.098 35.5080 4.48
2 0.780 0.139 0.098 35.4968 4.48
3 0.779 0.138 0.097 35.4419 4.47
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.507950
2 35.496799
3 35.441933
4 34.577234
5 34.190336
6 34.159154
7 34.039653
8 33.953713
9 33.690897
10 33.680182
11 33.549446
12 33.410277
13 33.406906
14 33.240037
15 33.161479
16 33.103510
17 32.677254
18 32.670473
19 32.335303
20 32.298723
21 32.003915
22 31.545220
23 31.349268
24 31.295186
25 31.138833
26 30.803993
27 30.759545
28 30.750376
29 30.549073
30 30.481324
31 30.377554
32 30.289285
33 30.232312
34 30.227757
35 30.089761
36 30.059115
37 29.992891
38 29.981597
39 29.959982
40 29.814630
41 29.795820
42 29.775318
43 29.774865
44 29.769185
45 29.600199
46 29.597864
47 29.585742
48 29.523806
49 29.439096
50 29.437337
51 29.415114
52 29.386984
53 29.379590
54 29.354078
55 29.350277
56 29.300066
57 29.293413
58 29.283547
59 29.280366
60 29.262443
61 29.231352
62 29.142911
63 28.984940
64 28.982249
65 28.958712
66 28.936446
67 28.928827
68 28.923456
69 28.871934
70 28.864562
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #30 of 111
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #30 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.779 0.138 0.097 +25.71 4.47 0 3 35.44/ 35.51
2 8 0.988 0.555 0.057 +25.12 4.15 8 3 33.95/ 34.58
3 5 0.121 0.792 0.848 +24.18 4.20 12 5 34.19/ 34.19
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.713663 3
2 25.122782 3
3 24.183632 5
$$
SET #5 of 32 TRIAL #31 of 111
-----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.257
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0887 (4.78)
Highest Score (Z-score): 35.9498 (4.57)
Lowest Score (Z-score): -6.23142 (-4.25)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.816 0.948 0.997 36.0801 4.60
2 0.815 0.937 0.992 35.7838 4.54
3 0.085 0.846 0.896 33.8953 4.14
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.080052
2 35.783830
3 33.895250
4 33.854127
5 33.527326
6 33.520747
7 32.934479
8 32.641663
9 32.559760
10 32.540673
11 32.481931
12 32.441269
13 32.440465
14 31.588197
15 31.396508
16 31.264401
17 31.110717
18 30.822114
19 30.699261
20 30.687715
21 30.531461
22 30.471686
23 30.292811
24 30.248688
25 30.228003
26 30.147825
27 29.965671
28 29.904344
29 29.880226
30 29.872065
31 29.857173
32 29.730012
33 29.546451
34 29.527164
35 29.494692
36 29.492015
37 29.428070
38 29.417301
39 29.408661
40 29.383576
41 29.380193
42 29.376027
43 29.265959
44 29.238903
45 29.137424
46 29.108999
47 29.107903
48 29.076106
49 29.064624
50 29.062952
51 29.030360
52 29.029035
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #31 of 111
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #31 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.815 0.937 0.992 +26.54 4.54 0 2 35.78/ 36.08
2 3 0.085 0.846 0.896 +24.92 4.14 7 3 33.90/ 33.90
3 10 0.581 0.107 0.090 +24.53 3.86 8 3 32.54/ 32.56
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.543742 2
2 24.923944 3
3 24.534874 3
$$
SET #5 of 32 TRIAL #32 of 111
-----------------------------
Search Euler = 281.6 71.1 134.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5765
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9404 (4.88)
Highest Score (Z-score): 38.8674 (5.11)
Lowest Score (Z-score): -7.10748 (-4.32)
Finding symmetry equivalents...
Done
1087 unique interpolated peaks in FTF
Storing points...
Done
1087 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.379 0.418 0.002 38.9515 5.13
2 0.393 0.430 0.004 38.1744 4.97
3 0.968 0.962 0.391 35.7315 4.47
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.951476
2 38.174351
3 35.731482
4 33.259608
5 33.156229
6 32.879020
7 32.848738
8 32.695609
9 32.433915
10 32.106695
11 31.993117
12 31.972589
13 31.966260
14 31.802907
15 31.794636
16 31.429880
17 31.427342
18 31.307704
19 31.296222
20 31.295125
21 31.263277
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #32 of 111
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #32 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.379 0.418 0.002 +28.98 5.13 0 2 38.95/ 38.95
2 3 0.968 0.962 0.391 +25.49 4.47 13 1 35.73/ 35.73
3 4 0.871 0.419 0.511 +23.38 3.96 16 1 33.26/ 33.26
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.983666 2
2 25.488842 1
3 23.375448 1
$$
SET #5 of 32 TRIAL #33 of 111
-----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2299
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8021 (4.60)
Highest Score (Z-score): 36.0959 (4.63)
Lowest Score (Z-score): -5.36332 (-4.39)
Finding symmetry equivalents...
Done
1089 unique interpolated peaks in FTF
Storing points...
Done
1089 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.537 0.895 0.017 36.1738 4.65
2 0.538 0.896 0.018 36.1403 4.64
3 0.235 0.904 0.988 35.7915 4.57
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.173789
2 36.140252
3 35.791494
4 35.734386
5 35.597957
6 35.314740
7 34.922612
8 34.002124
9 33.821266
10 33.339598
11 32.646038
12 32.641919
13 32.278481
14 32.172990
15 31.935392
16 31.652540
17 31.416395
18 31.153823
19 30.555421
20 30.546720
21 30.356448
22 30.222551
23 30.219447
24 30.210779
25 30.198896
26 30.196620
27 30.194146
28 30.166645
29 30.128335
30 29.872875
31 29.831602
32 29.794518
33 29.753712
34 29.749126
35 29.745061
36 29.715497
37 29.713550
38 29.708720
39 29.628898
40 29.364225
41 29.345961
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #33 of 111
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #33 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.537 0.895 0.017 +26.59 4.65 0 4 36.17/ 36.17
2 3 0.235 0.904 0.988 +25.13 4.57 6 3 35.79/ 35.79
3 8 0.753 0.395 0.471 +24.95 4.18 13 1 34.00/ 34.00
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.589912 4
2 25.128888 3
3 24.948850 1
$$
SET #5 of 32 TRIAL #34 of 111
-----------------------------
Search Euler = 264.7 65.3 327.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8505
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9065 (4.53)
Highest Score (Z-score): 32.9629 (4.21)
Lowest Score (Z-score): -4.39677 (-4.04)
Finding symmetry equivalents...
Done
1089 unique interpolated peaks in FTF
Storing points...
Done
1089 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 99 sites over 67.5% of top
99 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.832 0.753 0.905 33.0240 4.22
2 0.834 0.754 0.905 33.0081 4.22
3 0.816 0.739 0.897 32.8596 4.19
#SITES = 99: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.023999
2 33.008077
3 32.859550
4 32.538536
5 32.181685
6 31.180219
7 31.145414
8 30.894619
9 30.609752
10 30.598421
11 30.445968
12 30.430081
13 30.175695
14 30.164240
15 29.944871
16 29.943642
17 29.868937
18 29.840002
19 29.629913
20 29.617722
21 29.449208
22 29.380272
23 29.372704
24 29.262948
25 29.257315
26 29.065058
27 29.064370
28 29.054986
29 28.612687
30 28.563582
31 28.529141
32 28.470268
33 28.452466
34 28.441190
35 28.438350
36 28.434387
37 28.415638
38 28.375258
39 28.373521
40 28.347054
41 28.287974
42 28.268618
43 28.249394
44 28.177146
45 28.139378
46 28.136706
47 28.113521
48 28.105700
49 28.045480
50 28.003272
51 27.964015
52 27.918073
53 27.857516
54 27.846943
55 27.794199
56 27.756656
57 27.697622
58 27.673042
59 27.665457
60 27.665263
61 27.661201
62 27.653541
63 27.631447
64 27.608731
65 27.575861
66 27.497082
67 27.492396
68 27.464215
69 27.437076
70 27.408372
71 27.402353
72 27.320738
73 27.312471
74 27.204101
75 27.191362
76 27.169011
77 27.163951
78 27.159392
79 27.156700
80 27.148656
81 27.119017
82 27.111369
83 27.104762
84 27.092705
85 27.059828
86 27.026537
87 26.999781
88 26.991063
89 26.971518
90 26.969666
91 26.956799
92 26.929692
93 26.927360
94 26.916737
95 26.898502
96 26.866769
97 26.844056
98 26.829528
99 26.815497
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #34 of 111
0% 100%
|==| DONE
Top 99 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #34 of 111
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.858 0.770 0.914 +25.02 4.12 0 4 32.54/ 33.02
2 5 0.770 0.116 0.949 +23.95 4.04 8 1 32.18/ 32.18
3 7 0.339 0.016 0.093 +23.42 3.81 9 2 31.15/ 31.18
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.021351 4
2 23.950928 1
3 23.424454 2
$$
SET #5 of 32 TRIAL #35 of 111
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5029
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3823 (4.74)
Highest Score (Z-score): 35.8602 (4.53)
Lowest Score (Z-score): -4.65772 (-4.02)
Finding symmetry equivalents...
Done
1022 unique interpolated peaks in FTF
Storing points...
Done
1022 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.929 0.823 0.908 35.9100 4.54
2 0.640 0.994 0.966 34.3777 4.22
3 0.642 0.996 0.967 34.3354 4.21
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.910012
2 34.377721
3 34.335381
4 34.079510
5 33.751062
6 33.528727
7 33.428084
8 32.943623
9 32.421892
10 32.418933
11 32.219041
12 32.180848
13 31.985191
14 31.983238
15 31.770814
16 31.742376
17 31.333518
18 31.110494
19 31.021096
20 31.017871
21 30.996183
22 30.984236
23 30.972703
24 30.936932
25 30.802108
26 30.624622
27 30.591962
28 30.470529
29 30.452277
30 30.217337
31 30.130631
32 30.097959
33 30.092600
34 29.973727
35 29.863174
36 29.728674
37 29.684975
38 29.681355
39 29.630468
40 29.579204
41 29.578440
42 29.564696
43 29.486973
44 29.305679
45 29.275582
46 29.264966
47 29.214288
48 29.114363
49 29.075899
50 29.052834
51 29.044137
52 28.975385
53 28.958941
54 28.946082
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #35 of 111
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #35 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.929 0.823 0.908 +26.38 4.54 0 1 35.91/ 35.91
2 5 0.350 0.282 0.013 +24.78 4.09 9 1 33.75/ 33.75
3 4 0.636 0.981 0.957 +24.30 4.15 8 4 34.08/ 34.38
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.384298 1
2 24.784292 1
3 24.297160 4
$$
SET #5 of 32 TRIAL #36 of 111
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2259
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2305 (4.74)
Highest Score (Z-score): 36.2432 (4.64)
Lowest Score (Z-score): -4.1454 (-3.87)
Finding symmetry equivalents...
Done
1031 unique interpolated peaks in FTF
Storing points...
Done
1031 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.800 0.149 0.110 36.3858 4.67
2 0.000 0.554 0.064 35.9851 4.59
3 0.513 0.042 0.560 34.7535 4.33
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.385808
2 35.985098
3 34.753547
4 34.596523
5 34.580986
6 34.553547
7 34.137030
8 33.661683
9 32.991651
10 32.252024
11 32.250672
12 31.887042
13 31.874252
14 31.765533
15 31.401801
16 31.338993
17 31.181208
18 31.059663
19 30.860976
20 30.825628
21 30.814023
22 30.793304
23 30.789111
24 30.675541
25 30.440916
26 30.435351
27 30.431370
28 30.333809
29 30.327545
30 30.160394
31 30.160050
32 30.151104
33 30.137830
34 30.002713
35 29.889200
36 29.848901
37 29.839324
38 29.837582
39 29.818925
40 29.651662
41 29.356729
42 29.313500
43 29.305975
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #36 of 111
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #36 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.000 0.554 0.064 +26.62 4.59 0 1 35.99/ 35.99
2 1 0.800 0.149 0.110 +26.38 4.67 8 1 36.39/ 36.39
3 5 0.507 0.568 0.048 +25.34 4.29 10 2 34.58/ 34.58
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.622951 1
2 26.378276 1
3 25.336435 2
$$
SET #5 of 32 TRIAL #37 of 111
-----------------------------
Search Euler = 193.5 7.3 216.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6765
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8537 (4.62)
Highest Score (Z-score): 35.4155 (4.66)
Lowest Score (Z-score): -7.04351 (-4.52)
Finding symmetry equivalents...
Done
1040 unique interpolated peaks in FTF
Storing points...
Done
1040 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.778 0.460 0.022 35.5398 4.69
2 0.312 0.957 0.507 32.9666 4.13
3 0.748 0.959 0.512 31.3392 3.78
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.539758
2 32.966622
3 31.339221
4 30.664907
5 30.637882
6 30.618473
7 30.194979
8 30.185843
9 30.162731
10 30.158163
11 30.155159
12 30.131592
13 30.107910
14 30.105955
15 30.024207
16 29.962092
17 29.948310
18 29.944808
19 29.640779
20 29.557996
21 29.551094
22 29.539092
23 29.496776
24 29.469892
25 29.464868
26 29.420037
27 29.347676
28 29.266110
29 29.259128
30 29.115445
31 29.009837
32 29.008910
33 28.992980
34 28.989971
35 28.987690
36 28.956445
37 28.751194
38 28.744235
39 28.659801
40 28.646689
41 28.573670
42 28.538948
43 28.493038
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #37 of 111
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #37 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.778 0.460 0.022 +26.10 4.69 0 1 35.54/ 35.54
2 2 0.312 0.957 0.507 +23.62 4.13 14 1 32.97/ 32.97
3 3 0.748 0.959 0.512 +22.55 3.78 15 1 31.34/ 31.34
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.099411 1
2 23.615053 1
3 22.551266 1
$$
SET #5 of 32 TRIAL #38 of 111
-----------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.097
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2989 (4.63)
Highest Score (Z-score): 34.5489 (4.37)
Lowest Score (Z-score): -6.67127 (-4.53)
Finding symmetry equivalents...
Done
1024 unique interpolated peaks in FTF
Storing points...
Done
1024 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.251 0.147 0.198 34.6461 4.39
2 0.251 0.148 0.198 34.6360 4.39
3 0.253 0.148 0.197 34.6321 4.39
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.646126
2 34.636001
3 34.632058
4 33.676746
5 32.321986
6 32.293807
7 32.273999
8 32.271607
9 31.871295
10 31.836687
11 31.785041
12 31.157073
13 31.154894
14 31.012023
15 31.003310
16 30.693123
17 30.465243
18 30.450619
19 30.311461
20 30.278539
21 29.725104
22 29.720157
23 29.615322
24 29.524773
25 29.466066
26 29.336035
27 28.782956
28 28.668581
29 28.649350
30 28.476080
31 28.357158
32 28.190911
33 28.111784
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #38 of 111
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #38 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.253 0.148 0.197 +25.96 4.39 0 3 34.63/ 34.65
2 4 0.760 0.779 0.943 +24.97 4.18 10 1 33.68/ 33.68
3 5 0.491 0.288 0.945 +23.90 3.89 9 1 32.32/ 32.32
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.959311 3
2 24.974186 1
3 23.904889 1
$$
SET #5 of 32 TRIAL #39 of 111
-----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1038
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5363 (4.81)
Highest Score (Z-score): 34.757 (4.41)
Lowest Score (Z-score): -6.31834 (-4.13)
Finding symmetry equivalents...
Done
932 unique interpolated peaks in FTF
Storing points...
Done
932 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.686 0.272 0.921 34.8019 4.42
2 0.746 0.753 0.957 34.4614 4.35
3 0.746 0.752 0.956 34.4462 4.35
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.801916
2 34.461412
3 34.446196
4 34.130899
5 33.257578
6 33.244011
7 32.878852
8 32.118550
9 32.118084
10 31.102792
11 31.094727
12 30.483325
13 30.473951
14 30.409874
15 30.400896
16 30.218288
17 30.195068
18 30.110866
19 30.071403
20 30.063223
21 30.056464
22 30.040098
23 30.032973
24 29.916210
25 29.910247
26 29.862016
27 29.842100
28 29.789522
29 29.707801
30 29.705009
31 29.698095
32 29.594167
33 29.583190
34 29.521830
35 29.349015
36 29.338291
37 29.209169
38 29.199952
39 29.159941
40 29.145050
41 29.098554
42 29.089772
43 29.086972
44 29.056600
45 29.008148
46 28.983294
47 28.862766
48 28.699817
49 28.651182
50 28.636351
51 28.399484
52 28.359063
53 28.302921
54 28.165870
55 28.119518
56 28.090593
57 28.087659
58 28.087573
59 28.013823
60 28.005041
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #39 of 111
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #39 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.746 0.752 0.956 +26.38 4.35 0 2 34.45/ 34.46
2 1 0.686 0.272 0.921 +25.81 4.42 9 2 34.80/ 34.80
3 5 0.147 0.477 0.979 +24.01 4.10 11 2 33.26/ 33.26
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.381007 2
2 25.812394 2
3 24.007839 2
$$
SET #5 of 32 TRIAL #40 of 111
-----------------------------
Search Euler = 44.3 163.9 284.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4425
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8724 (4.79)
Highest Score (Z-score): 34.926 (4.39)
Lowest Score (Z-score): -5.55761 (-4.06)
Finding symmetry equivalents...
Done
1072 unique interpolated peaks in FTF
Storing points...
Done
1072 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.824 0.941 0.997 35.0644 4.42
2 0.823 0.940 0.997 35.0607 4.42
3 0.603 0.116 0.099 34.7326 4.35
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.064402
2 35.060713
3 34.732560
4 34.700181
5 34.495460
6 34.185328
7 33.657306
8 33.525594
9 33.490887
10 32.384750
11 32.231100
12 31.728128
13 31.646187
14 31.400193
15 31.248815
16 31.234388
17 31.202911
18 30.974264
19 30.934473
20 30.479136
21 30.477656
22 30.428108
23 30.353473
24 30.331575
25 30.109783
26 30.096755
27 29.939039
28 29.833613
29 29.829338
30 29.802574
31 29.784383
32 29.633023
33 29.573062
34 29.545854
35 29.494002
36 29.456269
37 29.304343
38 29.296521
39 29.210857
40 29.099891
41 29.080070
42 28.887935
43 28.826498
44 28.776163
45 28.559719
46 28.544094
47 28.533066
48 28.523265
49 28.521211
50 28.485567
51 28.304707
52 28.248957
53 28.220791
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #40 of 111
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #40 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.603 0.116 0.099 +26.42 4.35 0 2 34.73/ 34.73
2 5 0.817 0.923 0.987 +25.63 4.30 8 3 34.50/ 35.06
3 9 0.778 0.406 0.963 +24.40 4.10 7 2 33.49/ 33.53
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.420270 2
2 25.625644 3
3 24.404744 2
$$
SET #5 of 32 TRIAL #41 of 111
-----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3005
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9531 (4.67)
Highest Score (Z-score): 34.0107 (4.29)
Lowest Score (Z-score): -6.58309 (-4.39)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.769 0.780 0.941 34.1894 4.33
2 0.269 0.155 0.188 32.6302 4.00
3 0.271 0.155 0.187 32.6282 4.00
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.189395
2 32.630169
3 32.628240
4 32.623635
5 32.541167
6 32.069569
7 31.746106
8 31.738251
9 31.197743
10 31.196223
11 30.941902
12 30.532271
13 30.405091
14 30.393355
15 30.348575
16 30.325048
17 30.019296
18 29.891920
19 29.747030
20 29.658166
21 29.657939
22 29.652865
23 29.648772
24 29.644584
25 29.486401
26 29.442732
27 28.898953
28 28.898590
29 28.589889
30 28.582765
31 28.527730
32 28.527428
33 28.446593
34 28.303831
35 28.302140
36 28.181841
37 28.055238
38 28.039443
39 28.015597
40 27.949350
41 27.922095
42 27.919939
43 27.798648
44 27.768491
45 27.715726
46 27.668798
47 27.624455
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #41 of 111
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #41 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.769 0.780 0.941 +25.53 4.33 0 1 34.19/ 34.19
2 5 0.253 0.741 0.978 +24.43 3.98 11 1 32.54/ 32.54
3 2 0.269 0.155 0.188 +23.52 4.00 10 3 32.63/ 32.63
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.525888 1
2 24.429829 1
3 23.519673 3
$$
SET #5 of 32 TRIAL #42 of 111
-----------------------------
Search Euler = 287.1 92.8 152.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3267
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6931 (4.65)
Highest Score (Z-score): 33.2862 (4.22)
Lowest Score (Z-score): -5.39493 (-4.11)
Finding symmetry equivalents...
Done
1239 unique interpolated peaks in FTF
Storing points...
Done
1239 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.905 0.538 0.100 33.3885 4.24
2 0.905 0.539 0.101 33.3808 4.24
3 0.891 0.526 0.094 32.6053 4.07
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.388519
2 33.380784
3 32.605349
4 32.161868
5 32.077540
6 31.659184
7 31.639719
8 31.223297
9 31.173862
10 31.139730
11 30.881512
12 30.830833
13 30.763927
14 30.744934
15 30.588254
16 30.563162
17 30.412892
18 29.991747
19 29.624565
20 29.168763
21 29.166190
22 29.089174
23 29.069636
24 28.910630
25 28.885181
26 28.833172
27 28.740816
28 28.714325
29 28.571261
30 28.559864
31 28.555031
32 28.401738
33 28.217795
34 28.152058
35 28.117821
36 28.045456
37 27.909177
38 27.900968
39 27.862816
40 27.855240
41 27.795585
42 27.791431
43 27.782342
44 27.753936
45 27.753871
46 27.747301
47 27.743340
48 27.734762
49 27.730815
50 27.729737
51 27.723811
52 27.713538
53 27.692778
54 27.681960
55 27.671107
56 27.658333
57 27.626458
58 27.586616
59 27.584283
60 27.576634
61 27.572962
62 27.554559
63 27.473933
64 27.464065
65 27.462811
66 27.307382
67 27.257127
68 27.226614
69 27.217807
70 27.217504
71 27.213394
72 27.199388
73 27.110952
74 27.062899
75 27.032621
76 27.008462
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #42 of 111
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #42 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.905 0.538 0.100 +24.65 4.24 0 4 33.39/ 33.39
2 5 0.992 0.429 0.654 +22.76 3.96 12 1 32.08/ 32.08
3 6 0.658 0.945 0.491 +22.65 3.87 15 2 31.66/ 31.66
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.650440 4
2 22.763836 1
3 22.647793 2
$$
SET #5 of 32 TRIAL #43 of 111
-----------------------------
Search Euler = 273.1 60.3 320.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3102
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4643 (4.59)
Highest Score (Z-score): 32.5139 (4.15)
Lowest Score (Z-score): -6.65554 (-4.39)
Finding symmetry equivalents...
Done
1120 unique interpolated peaks in FTF
Storing points...
Done
1120 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.773 0.113 0.952 32.6361 4.18
2 0.606 0.059 0.050 32.4127 4.13
3 0.607 0.059 0.050 32.4108 4.13
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.636146
2 32.412708
3 32.410832
4 32.032731
5 31.937489
6 31.921995
7 31.872517
8 31.763007
9 31.557760
10 31.509658
11 31.405181
12 31.351267
13 31.091496
14 31.065510
15 30.923334
16 30.632449
17 30.419579
18 30.401146
19 29.872017
20 29.841114
21 29.757403
22 29.750970
23 29.683292
24 29.518261
25 29.485235
26 28.646697
27 28.439864
28 28.419113
29 28.416663
30 28.179470
31 28.168540
32 28.154519
33 28.150253
34 28.146413
35 28.129096
36 27.979753
37 27.962117
38 27.956702
39 27.952856
40 27.898624
41 27.820486
42 27.818357
43 27.814042
44 27.808754
45 27.789731
46 27.784079
47 27.783106
48 27.754450
49 27.718613
50 27.673511
51 27.658257
52 27.570305
53 27.534776
54 27.528660
55 27.435342
56 27.380366
57 27.321734
58 27.260485
59 27.187794
60 27.186600
61 27.176637
62 27.170757
63 27.170716
64 27.163608
65 27.120288
66 27.114106
67 27.026455
68 26.909930
69 26.898228
70 26.836770
71 26.668276
72 26.654417
73 26.537586
74 26.532624
75 26.492635
76 26.448954
77 26.431440
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #43 of 111
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #43 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.773 0.113 0.952 +24.31 4.18 0 1 32.64/ 32.64
2 4 0.341 0.020 0.087 +24.20 4.05 10 1 32.03/ 32.03
3 7 0.828 0.736 0.908 +23.54 4.01 8 5 31.87/ 31.94
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.308355 1
2 24.201003 1
3 23.542023 5
$$
SET #5 of 32 TRIAL #44 of 111
-----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2601
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8226 (4.71)
Highest Score (Z-score): 33.9836 (4.28)
Lowest Score (Z-score): -3.88236 (-3.76)
Finding symmetry equivalents...
Done
1178 unique interpolated peaks in FTF
Storing points...
Done
1178 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.761 0.982 0.186 34.1343 4.31
2 0.771 0.990 0.190 33.9056 4.26
3 0.952 0.110 0.532 33.5777 4.19
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.134286
2 33.905584
3 33.577711
4 33.566835
5 33.146963
6 33.066695
7 32.424113
8 31.921836
9 31.739390
10 31.491969
11 31.464836
12 31.035584
13 31.032045
14 31.029907
15 30.866656
16 30.828351
17 30.564740
18 30.525978
19 30.053735
20 30.024073
21 30.011217
22 29.955507
23 29.947294
24 29.880976
25 29.859999
26 29.735686
27 29.695524
28 29.502865
29 29.437293
30 29.413369
31 29.384947
32 29.383310
33 29.381144
34 29.249654
35 29.109915
36 29.095795
37 29.089327
38 29.045599
39 29.041712
40 28.993454
41 28.988290
42 28.973775
43 28.964328
44 28.939800
45 28.746283
46 28.692530
47 28.612988
48 28.602780
49 28.537152
50 28.526097
51 28.521450
52 28.470495
53 28.457626
54 28.392618
55 28.318865
56 28.316253
57 28.309158
58 28.236942
59 27.874263
60 27.787849
61 27.710523
62 27.655784
63 27.596719
64 27.573125
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #44 of 111
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #44 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.952 0.110 0.532 +25.34 4.19 0 3 33.58/ 33.58
2 1 0.761 0.982 0.186 +24.02 4.31 9 2 34.13/ 34.13
3 5 0.941 0.947 0.425 +23.81 4.10 4 2 33.15/ 33.15
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.343464 3
2 24.016294 2
3 23.813758 2
$$
SET #5 of 32 TRIAL #45 of 111
-----------------------------
Search Euler = 123.9 174.7 346.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2391
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7402 (4.68)
Highest Score (Z-score): 34.0538 (4.34)
Lowest Score (Z-score): -6.95525 (-4.43)
Finding symmetry equivalents...
Done
1159 unique interpolated peaks in FTF
Storing points...
Done
1159 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.074 0.762 0.819 34.1309 4.36
2 0.071 0.760 0.818 34.0352 4.34
3 0.092 0.773 0.829 33.6002 4.25
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.130872
2 34.035181
3 33.600233
4 33.057690
5 33.031156
6 31.786144
7 31.767190
8 31.676285
9 31.650979
10 31.330593
11 31.328260
12 31.233243
13 31.038107
14 30.864153
15 30.766982
16 30.531471
17 30.490888
18 30.401081
19 30.252252
20 30.214006
21 30.071550
22 29.990473
23 29.942019
24 29.886554
25 29.672734
26 29.615324
27 29.604142
28 29.538563
29 29.499914
30 29.445977
31 29.431160
32 29.394874
33 29.362238
34 29.314745
35 29.270523
36 29.248506
37 29.143889
38 29.133782
39 28.788521
40 28.743363
41 28.737074
42 28.711658
43 28.597770
44 28.539790
45 28.507916
46 28.396701
47 28.347104
48 28.328236
49 28.206230
50 28.187815
51 28.012623
52 28.007669
53 27.914566
54 27.856803
55 27.854407
56 27.844044
57 27.835531
58 27.830838
59 27.714045
60 27.708540
61 27.591634
62 27.589686
63 27.579553
64 27.518736
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #45 of 111
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #45 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.071 0.760 0.818 +24.08 4.34 0 3 34.04/ 34.13
2 5 0.093 0.506 0.841 +23.44 4.12 6 2 33.03/ 33.06
3 11 0.463 0.358 0.009 +22.63 3.76 11 2 31.33/ 31.33
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.075560 3
2 23.435585 2
3 22.626855 2
$$
SET #5 of 32 TRIAL #46 of 111
-----------------------------
Search Euler = 134.0 3.0 269.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6609
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4013 (4.68)
Highest Score (Z-score): 34.1837 (4.44)
Lowest Score (Z-score): -4.84584 (-3.89)
Finding symmetry equivalents...
Done
1057 unique interpolated peaks in FTF
Storing points...
Done
1057 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.626 0.062 0.929 34.3660 4.47
2 0.627 0.062 0.930 34.3455 4.47
3 0.686 0.797 0.938 32.7058 4.12
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.365977
2 34.345453
3 32.705755
4 32.087811
5 32.071177
6 31.003585
7 30.968681
8 30.903247
9 30.897756
10 30.800506
11 30.725888
12 30.721811
13 30.697945
14 30.542957
15 30.540278
16 30.427846
17 30.224431
18 30.206175
19 30.175871
20 30.037543
21 29.976898
22 29.969855
23 29.790100
24 29.750110
25 29.182224
26 29.107910
27 29.105922
28 28.913835
29 28.783247
30 28.781863
31 28.756763
32 28.752386
33 28.681000
34 28.466169
35 28.268501
36 28.264950
37 28.256879
38 28.196956
39 28.115919
40 28.081372
41 28.013219
42 27.980592
43 27.972001
44 27.962827
45 27.943253
46 27.941992
47 27.925308
48 27.922708
49 27.917571
50 27.892409
51 27.859876
52 27.708664
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #46 of 111
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #46 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.686 0.797 0.938 +24.51 4.12 0 1 32.71/ 32.71
2 2 0.627 0.062 0.930 +23.94 4.47 6 2 34.35/ 34.37
3 4 0.752 0.962 0.500 +23.75 3.99 13 2 32.09/ 32.09
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.512252 1
2 23.937441 2
3 23.748103 2
$$
SET #5 of 32 TRIAL #47 of 111
-----------------------------
Search Euler = 95.7 38.4 134.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6879
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4075 (4.71)
Highest Score (Z-score): 36.2317 (4.84)
Lowest Score (Z-score): -7.18968 (-4.37)
Finding symmetry equivalents...
Done
1042 unique interpolated peaks in FTF
Storing points...
Done
1042 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.750 0.763 0.923 36.3340 4.86
2 0.750 0.763 0.923 36.2797 4.85
3 0.493 0.809 0.875 32.5726 4.07
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.333959
2 36.279711
3 32.572628
4 32.530906
5 32.470751
6 32.119072
7 31.991424
8 31.521673
9 29.949846
10 29.902979
11 29.761484
12 29.457630
13 29.452815
14 29.447845
15 29.393974
16 29.346519
17 29.346399
18 29.199402
19 28.989653
20 28.928129
21 28.889499
22 28.882894
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #47 of 111
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #47 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.750 0.763 0.923 +27.85 4.86 0 2 36.33/ 36.33
2 5 0.481 0.292 0.948 +24.44 4.04 9 1 32.47/ 32.47
3 7 0.237 0.730 0.979 +23.81 3.94 11 1 31.99/ 31.99
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.846557 2
2 24.439546 1
3 23.809479 1
$$
SET #5 of 32 TRIAL #48 of 111
-----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.727
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1695 (4.61)
Highest Score (Z-score): 35.8412 (4.70)
Lowest Score (Z-score): -5.05401 (-4.17)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.703 0.877 0.969 35.9440 4.72
2 0.702 0.876 0.968 35.9269 4.72
3 0.689 0.024 0.091 32.8226 4.04
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.943989
2 35.926929
3 32.822572
4 32.809009
5 32.502868
6 32.287362
7 31.883174
8 31.720695
9 31.713390
10 31.647603
11 30.906517
12 30.791113
13 30.641032
14 30.574703
15 30.543747
16 30.525482
17 30.433597
18 30.136251
19 30.127090
20 30.124054
21 30.118116
22 30.115572
23 30.064452
24 29.946612
25 29.700394
26 29.645050
27 29.641470
28 29.590716
29 29.514191
30 29.267714
31 29.260057
32 28.899526
33 28.876579
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #48 of 111
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #48 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.703 0.877 0.969 +26.41 4.72 0 2 35.94/ 35.94
2 4 0.688 0.023 0.090 +23.81 4.04 4 2 32.81/ 32.82
3 6 0.413 0.515 0.230 +23.77 3.93 11 2 32.29/ 32.29
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.408445 2
2 23.812546 2
3 23.770420 2
$$
SET #5 of 32 TRIAL #49 of 111
-----------------------------
Search Euler = 253.1 76.1 334.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8138
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0119 (4.61)
Highest Score (Z-score): 33.8588 (4.52)
Lowest Score (Z-score): -7.58779 (-4.47)
Finding symmetry equivalents...
Done
967 unique interpolated peaks in FTF
Storing points...
Done
967 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.630 0.232 0.285 34.0052 4.55
2 0.816 0.353 0.024 33.5749 4.46
3 0.801 0.880 0.043 32.9231 4.32
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.005161
2 33.574866
3 32.923122
4 32.918855
5 31.398410
6 31.394050
7 30.052718
8 29.806600
9 29.600446
10 29.592107
11 29.568334
12 29.557205
13 29.210645
14 29.179158
15 29.020928
16 29.005217
17 28.967505
18 28.688324
19 28.668321
20 28.592106
21 28.547599
22 28.547380
23 28.462677
24 28.375405
25 28.342284
26 28.340747
27 28.174767
28 28.127312
29 28.107687
30 28.106267
31 28.067982
32 27.982732
33 27.977890
34 27.961492
35 27.951527
36 27.927097
37 27.891932
38 27.839268
39 27.779057
40 27.753936
41 27.747765
42 27.635318
43 27.618640
44 27.594590
45 27.587403
46 27.395874
47 27.376580
48 27.350767
49 27.332015
50 27.331660
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #49 of 111
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #49 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.630 0.232 0.285 +25.65 4.55 0 1 34.01/ 34.01
2 4 0.801 0.880 0.044 +24.99 4.32 11 2 32.92/ 32.92
3 2 0.816 0.353 0.024 +24.81 4.46 9 1 33.57/ 33.57
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.649278 1
2 24.986168 2
3 24.806569 1
$$
SET #5 of 32 TRIAL #50 of 111
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8701
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3154 (4.60)
Highest Score (Z-score): 34.2929 (4.34)
Lowest Score (Z-score): -3.82198 (-3.94)
Finding symmetry equivalents...
Done
1081 unique interpolated peaks in FTF
Storing points...
Done
1081 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.929 0.827 0.911 34.3373 4.35
2 0.634 0.980 0.957 34.2268 4.33
3 0.633 0.978 0.956 34.2106 4.32
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.337302
2 34.226752
3 34.210585
4 33.578035
5 32.511685
6 31.964305
7 31.635067
8 31.594150
9 31.582554
10 30.958107
11 30.955225
12 30.882191
13 30.873440
14 30.735039
15 30.695477
16 30.668764
17 30.568414
18 30.542071
19 30.491598
20 30.404997
21 30.398140
22 30.353683
23 30.268897
24 30.240096
25 30.235538
26 30.216576
27 30.198837
28 30.193741
29 30.135860
30 30.104693
31 30.070878
32 29.907421
33 29.825369
34 29.804633
35 29.799234
36 29.793509
37 29.744260
38 29.716369
39 29.677612
40 29.671691
41 29.589569
42 29.545073
43 29.529038
44 29.525346
45 29.518442
46 29.472058
47 29.312156
48 29.292516
49 29.292203
50 29.275600
51 29.271534
52 29.266220
53 29.209841
54 29.010108
55 28.945924
56 28.928392
57 28.891772
58 28.826284
59 28.693370
60 28.330985
61 28.325641
62 28.268687
63 28.210750
64 28.193061
65 28.119673
66 28.007568
67 27.975075
68 27.937495
69 27.924283
70 27.911998
71 27.890256
72 27.854048
73 27.852441
74 27.831991
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #50 of 111
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #50 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.633 0.978 0.956 +24.99 4.32 0 3 34.21/ 34.23
2 1 0.929 0.827 0.911 +24.91 4.35 8 1 34.34/ 34.34
3 8 0.349 0.291 0.019 +22.93 3.75 11 2 31.59/ 31.59
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.985152 3
2 24.911004 1
3 22.930095 2
$$
SET #5 of 32 TRIAL #51 of 111
-----------------------------
Search Euler = 21.7 165.1 262.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6415
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1486 (4.81)
Highest Score (Z-score): 33.6517 (4.27)
Lowest Score (Z-score): -9.00211 (-4.61)
Finding symmetry equivalents...
Done
1083 unique interpolated peaks in FTF
Storing points...
Done
1083 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.536 0.917 0.957 33.8314 4.30
2 0.608 0.120 0.103 33.4850 4.23
3 0.608 0.120 0.103 33.4662 4.23
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.831371
2 33.484981
3 33.466234
4 33.458547
5 33.450465
6 33.435030
7 32.559574
8 32.555910
9 32.517345
10 32.045874
11 32.019510
12 31.410831
13 31.377142
14 31.373805
15 31.279745
16 31.243120
17 31.063999
18 30.945061
19 30.942383
20 30.911288
21 30.834394
22 30.656893
23 30.048760
24 30.022023
25 30.001548
26 29.873170
27 29.782898
28 29.732142
29 29.378010
30 29.368339
31 29.360805
32 29.270576
33 29.265211
34 29.259152
35 29.070971
36 29.044880
37 29.031319
38 28.924262
39 28.915305
40 28.906017
41 28.886265
42 28.762553
43 28.498628
44 28.404307
45 27.949666
46 27.854177
47 27.743253
48 27.668525
49 27.534629
50 27.515145
51 27.466707
52 27.429572
53 27.427920
54 27.403436
55 27.368338
56 27.351792
57 27.349280
58 27.344604
59 27.337813
60 27.332563
61 27.331548
62 27.329055
63 27.322956
64 27.301107
65 27.294812
66 27.230557
67 27.196419
68 27.139267
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #51 of 111
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #51 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.608 0.120 0.103 +25.23 4.23 0 3 33.47/ 33.48
2 5 0.779 0.390 0.956 +24.00 4.22 7 2 33.45/ 33.46
3 8 0.475 0.321 0.589 +23.82 4.04 14 2 32.56/ 32.56
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.227816 3
2 23.995064 2
3 23.818509 2
$$
SET #5 of 32 TRIAL #52 of 111
-----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.265
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6627 (4.63)
Highest Score (Z-score): 35.31 (4.67)
Lowest Score (Z-score): -5.79324 (-4.20)
Finding symmetry equivalents...
Done
924 unique interpolated peaks in FTF
Storing points...
Done
924 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.266 0.152 0.195 35.3907 4.69
2 0.474 0.105 0.231 32.7110 4.11
3 0.475 0.106 0.230 32.6569 4.10
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.390673
2 32.711019
3 32.656929
4 32.369019
5 31.312476
6 31.064160
7 30.986447
8 30.562302
9 30.306687
10 30.292274
11 30.223346
12 29.716818
13 29.578117
14 29.553204
15 29.544309
16 29.469482
17 29.428640
18 29.422849
19 29.303351
20 29.209791
21 29.157465
22 29.075272
23 29.046394
24 28.774562
25 28.760551
26 28.752497
27 28.742323
28 28.696593
29 28.686367
30 28.645504
31 28.407588
32 28.339308
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #52 of 111
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #52 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.266 0.152 0.195 +26.67 4.69 0 1 35.39/ 35.39
2 3 0.475 0.106 0.230 +23.96 4.10 5 2 32.66/ 32.71
3 4 0.698 0.031 0.897 +22.75 4.04 12 1 32.37/ 32.37
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.665875 1
2 23.963575 2
3 22.751544 1
$$
SET #5 of 32 TRIAL #53 of 111
-----------------------------
Search Euler = 146.0 10.8 93.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4199
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9604 (4.57)
Highest Score (Z-score): 34.7171 (4.54)
Lowest Score (Z-score): -4.45393 (-4.03)
Finding symmetry equivalents...
Done
1028 unique interpolated peaks in FTF
Storing points...
Done
1028 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.229 0.907 0.975 34.7390 4.54
2 0.228 0.906 0.975 34.7253 4.54
3 0.217 0.895 0.975 34.0818 4.40
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.738997
2 34.725258
3 34.081751
4 33.798656
5 32.283797
6 31.531947
7 31.462683
8 31.101210
9 30.899167
10 30.604158
11 30.575516
12 30.489230
13 30.460572
14 30.171982
15 30.167882
16 30.152328
17 30.053872
18 30.046400
19 30.028242
20 30.017217
21 30.009748
22 30.001625
23 29.862531
24 29.709077
25 29.684572
26 29.671120
27 29.636250
28 29.596082
29 29.439708
30 29.438014
31 29.436894
32 29.405478
33 29.331986
34 29.209766
35 29.198723
36 29.190777
37 29.178259
38 28.795733
39 28.753643
40 28.748446
41 28.665428
42 28.655503
43 28.627320
44 28.551950
45 28.456512
46 28.282189
47 28.264393
48 28.253225
49 28.244880
50 28.242913
51 28.220564
52 28.212966
53 28.152528
54 28.046812
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #53 of 111
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #53 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.454 0.347 0.086 +24.75 4.34 0 1 33.80/ 33.80
2 1 0.229 0.907 0.975 +24.40 4.54 8 3 34.74/ 34.74
3 5 0.759 0.391 0.472 +23.24 4.01 11 1 32.28/ 32.28
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.747286 1
2 24.401877 3
3 23.239686 1
$$
SET #5 of 32 TRIAL #54 of 111
-----------------------------
Search Euler = 96.5 121.2 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4987
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8035 (4.71)
Highest Score (Z-score): 32.7323 (4.23)
Lowest Score (Z-score): -5.44599 (-3.88)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.694 0.832 0.856 32.7989 4.25
2 0.697 0.835 0.857 32.7744 4.24
3 0.686 0.845 0.005 32.7005 4.23
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.798894
2 32.774397
3 32.700533
4 32.677064
5 32.205671
6 31.432074
7 31.035747
8 30.775295
9 30.651182
10 30.531208
11 30.317730
12 29.973937
13 29.706570
14 29.699728
15 29.613292
16 29.529675
17 29.521184
18 29.516796
19 29.515409
20 29.420843
21 29.356121
22 29.349994
23 29.332250
24 29.319499
25 29.309760
26 29.116863
27 28.909731
28 28.867164
29 28.861222
30 28.742091
31 28.721915
32 28.695999
33 28.681173
34 28.646622
35 28.393306
36 28.374062
37 28.287404
38 28.200634
39 27.969389
40 27.933593
41 27.906943
42 27.888378
43 27.646751
44 27.602773
45 27.579868
46 27.568651
47 27.567591
48 27.560337
49 27.554252
50 27.482319
51 27.429933
52 27.397845
53 27.376136
54 27.251524
55 27.235628
56 27.209676
57 27.166138
58 27.060526
59 27.054076
60 26.859934
61 26.851397
62 26.790025
63 26.748173
64 26.632122
65 26.559773
66 26.555386
67 26.457163
68 26.454209
69 26.445180
70 26.357843
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #54 of 111
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #54 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.697 0.835 0.857 +24.25 4.24 0 5 32.77/ 32.80
2 4 0.685 0.844 0.004 +23.69 4.22 4 2 32.68/ 32.70
3 7 0.679 0.276 0.945 +22.07 3.87 9 2 31.04/ 31.04
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.253872 5
2 23.692500 2
3 22.073344 2
$$
SET #5 of 32 TRIAL #55 of 111
-----------------------------
Search Euler = 141.6 18.6 104.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.739
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.551 (4.58)
Highest Score (Z-score): 33.2621 (4.31)
Lowest Score (Z-score): -8.36989 (-4.79)
Finding symmetry equivalents...
Done
957 unique interpolated peaks in FTF
Storing points...
Done
957 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.751 0.381 0.471 33.3522 4.33
2 0.463 0.094 0.149 31.6296 3.95
3 0.370 0.872 0.485 31.0400 3.82
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.352230
2 31.629554
3 31.039970
4 31.015974
5 30.539067
6 30.145142
7 29.994860
8 29.965928
9 29.670320
10 29.660076
11 29.655483
12 29.635969
13 29.399960
14 29.341992
15 28.763564
16 28.554274
17 28.519624
18 28.509762
19 28.494557
20 28.488277
21 28.334784
22 28.287751
23 28.023194
24 27.997691
25 27.987930
26 27.739576
27 27.702862
28 27.613010
29 27.610218
30 27.591292
31 27.472197
32 27.452591
33 27.436859
34 27.434388
35 27.407368
36 27.389813
37 27.372884
38 27.355449
39 27.340502
40 27.336981
41 27.328242
42 27.195466
43 27.164432
44 27.047888
45 26.976441
46 26.954225
47 26.927499
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #55 of 111
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #55 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.751 0.381 0.471 +24.17 4.33 0 1 33.35/ 33.35
2 2 0.463 0.094 0.149 +22.39 3.95 9 1 31.63/ 31.63
3 3 0.370 0.872 0.485 +21.98 3.82 10 2 31.04/ 31.04
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.168745 1
2 22.393018 1
3 21.984617 2
$$
SET #5 of 32 TRIAL #56 of 111
-----------------------------
Search Euler = 125.9 5.9 112.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5567
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9762 (4.63)
Highest Score (Z-score): 35.2753 (4.60)
Lowest Score (Z-score): -5.11084 (-4.12)
Finding symmetry equivalents...
Done
1074 unique interpolated peaks in FTF
Storing points...
Done
1074 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.232 0.905 0.981 35.5277 4.66
2 0.542 0.903 0.028 34.7368 4.48
3 0.448 0.346 0.087 33.2269 4.16
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.527698
2 34.736775
3 33.226886
4 33.223263
5 32.941720
6 32.076848
7 32.037114
8 31.260537
9 31.238352
10 30.932445
11 30.830749
12 30.748157
13 30.735815
14 30.733743
15 30.698760
16 30.614969
17 30.575101
18 30.397927
19 30.395269
20 30.333608
21 30.319902
22 30.273738
23 29.879499
24 29.679128
25 29.445715
26 29.366230
27 29.327049
28 29.293279
29 29.196981
30 29.180174
31 28.966235
32 28.945393
33 28.883450
34 28.872790
35 28.777167
36 28.722488
37 28.711756
38 28.655874
39 28.628645
40 28.624885
41 28.560267
42 28.552341
43 28.532926
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #56 of 111
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #56 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.232 0.905 0.981 +25.07 4.66 0 1 35.53/ 35.53
2 2 0.542 0.903 0.028 +24.88 4.48 7 1 34.74/ 34.74
3 4 0.448 0.346 0.087 +23.88 4.16 8 2 33.22/ 33.23
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.074097 1
2 24.884019 1
3 23.876008 2
$$
SET #5 of 32 TRIAL #57 of 111
-----------------------------
Search Euler = 84.0 171.3 300.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5776
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9799 (4.57)
Highest Score (Z-score): 33.0684 (4.18)
Lowest Score (Z-score): -6.72114 (-4.53)
Finding symmetry equivalents...
Done
1120 unique interpolated peaks in FTF
Storing points...
Done
1120 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 97 sites over 67.5% of top
97 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.991 0.572 0.055 33.2116 4.21
2 0.990 0.571 0.055 33.2093 4.21
3 0.094 0.866 0.879 31.8143 3.91
#SITES = 97: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.211552
2 33.209274
3 31.814291
4 31.784797
5 31.638641
6 31.594408
7 30.913857
8 30.889180
9 30.735989
10 30.723143
11 30.694918
12 30.691503
13 30.350779
14 30.306469
15 30.298721
16 30.021238
17 29.925669
18 29.895511
19 29.705508
20 29.446998
21 29.426062
22 29.421371
23 29.416545
24 29.412314
25 29.399433
26 29.310979
27 29.298077
28 29.294005
29 29.292079
30 29.276399
31 29.273842
32 29.260766
33 29.169210
34 29.080389
35 29.064549
36 29.052300
37 28.993579
38 28.958610
39 28.898619
40 28.885169
41 28.836333
42 28.784829
43 28.767606
44 28.767399
45 28.671236
46 28.631410
47 28.621619
48 28.615657
49 28.593177
50 28.577947
51 28.569987
52 28.550012
53 28.498404
54 28.498244
55 28.480768
56 28.473020
57 28.453208
58 28.401986
59 28.350478
60 28.324842
61 28.323863
62 28.323291
63 28.318320
64 28.314104
65 28.304650
66 28.302708
67 28.254649
68 28.248535
69 28.221759
70 28.203742
71 28.168342
72 28.155929
73 28.130773
74 28.076169
75 28.075302
76 28.041884
77 28.041663
78 27.992410
79 27.985202
80 27.863822
81 27.837401
82 27.761756
83 27.729477
84 27.567579
85 27.550270
86 27.545563
87 27.475430
88 27.445161
89 27.443624
90 27.207651
91 27.121465
92 27.116952
93 27.075447
94 27.058578
95 27.022676
96 27.021691
97 26.971380
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #57 of 111
0% 100%
|==| DONE
Top 97 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #57 of 111
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.990 0.571 0.055 +23.74 4.21 0 2 33.21/ 33.21
2 5 0.757 0.917 0.879 +22.37 3.87 12 2 31.64/ 31.64
3 3 0.094 0.866 0.879 +21.75 3.91 8 2 31.81/ 31.81
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.744731 2
2 22.365011 2
3 21.754795 2
$$
SET #5 of 32 TRIAL #58 of 111
-----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3206
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.966 (4.70)
Highest Score (Z-score): 33.6829 (4.41)
Lowest Score (Z-score): -6.88488 (-4.22)
Finding symmetry equivalents...
Done
898 unique interpolated peaks in FTF
Storing points...
Done
898 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.568 0.793 0.895 33.8137 4.43
2 0.779 0.451 0.047 31.6908 3.98
3 0.556 0.855 0.915 31.4492 3.93
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.813732
2 31.690844
3 31.449209
4 30.706448
5 30.699729
6 30.562108
7 30.385096
8 30.327806
9 30.324899
10 30.240574
11 30.057410
12 30.045145
13 29.970385
14 29.782183
15 29.778823
16 29.750024
17 29.718776
18 29.308892
19 29.307999
20 29.301622
21 28.291176
22 27.990452
23 27.965315
24 27.947410
25 27.874571
26 27.867650
27 27.853163
28 27.818268
29 27.697177
30 27.667375
31 27.508236
32 27.437717
33 27.430708
34 27.425202
35 27.382238
36 27.357381
37 27.292935
38 27.257232
39 27.201871
40 27.191734
41 27.130042
42 27.091730
43 27.091590
44 27.091300
45 27.080435
46 27.078479
47 27.050485
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #58 of 111
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #58 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.568 0.793 0.895 +24.19 4.43 0 1 33.81/ 33.81
2 2 0.779 0.451 0.047 +22.78 3.98 11 1 31.69/ 31.69
3 3 0.556 0.855 0.915 +22.72 3.93 1 1 31.45/ 31.45
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.186744 1
2 22.779020 1
3 22.715357 1
$$
SET #5 of 32 TRIAL #59 of 111
-----------------------------
Search Euler = 64.6 169.9 301.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0171
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9323 (4.78)
Highest Score (Z-score): 34.1169 (4.43)
Lowest Score (Z-score): -9.88426 (-4.77)
Finding symmetry equivalents...
Done
1030 unique interpolated peaks in FTF
Storing points...
Done
1030 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.820 0.941 0.997 34.3054 4.47
2 0.820 0.940 0.997 34.2982 4.47
3 0.086 0.847 0.897 33.3918 4.28
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.305356
2 34.298220
3 33.391766
4 33.358051
5 32.483154
6 32.325406
7 31.859822
8 31.256930
9 31.021273
10 29.894309
11 29.684871
12 29.658429
13 29.657656
14 29.587817
15 29.546919
16 29.532078
17 29.479538
18 29.474350
19 29.471262
20 29.455837
21 29.446496
22 29.413084
23 29.368820
24 29.358549
25 29.327900
26 29.193934
27 29.110757
28 29.070381
29 29.060347
30 29.060291
31 29.053443
32 28.701539
33 28.652966
34 28.647877
35 28.219935
36 28.209409
37 28.198573
38 28.196627
39 28.142047
40 28.119613
41 28.094115
42 28.047561
43 28.034860
44 27.999889
45 27.971049
46 27.913798
47 27.880584
48 27.705906
49 27.641142
50 27.622599
51 27.591829
52 27.535243
53 27.500303
54 27.491117
55 27.486796
56 27.399482
57 27.394624
58 27.382989
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #59 of 111
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #59 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.820 0.940 0.997 +24.99 4.47 0 2 34.30/ 34.31
2 3 0.086 0.847 0.897 +24.46 4.28 7 3 33.39/ 33.39
3 6 0.093 0.775 0.841 +22.82 4.05 9 2 32.33/ 32.33
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.992083 2
2 24.464626 3
3 22.823505 2
$$
SET #5 of 32 TRIAL #60 of 111
-----------------------------
Search Euler = 256.9 70.4 334.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.802
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7052 (4.60)
Highest Score (Z-score): 33.5834 (4.54)
Lowest Score (Z-score): -6.9259 (-4.27)
Finding symmetry equivalents...
Done
1023 unique interpolated peaks in FTF
Storing points...
Done
1023 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.819 0.349 0.025 33.9224 4.61
2 0.820 0.349 0.025 33.9008 4.61
3 0.610 0.227 0.282 32.6277 4.33
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.922352
2 33.900772
3 32.627697
4 32.610850
5 31.166486
6 31.083365
7 30.486720
8 30.284825
9 30.284725
10 30.251196
11 30.248774
12 29.641499
13 29.633057
14 29.603094
15 29.602712
16 29.587135
17 29.545244
18 29.390335
19 29.273173
20 29.062556
21 28.994930
22 28.990330
23 28.922440
24 28.907397
25 28.852145
26 28.773402
27 28.561417
28 28.536432
29 28.510843
30 28.476178
31 28.413076
32 28.290300
33 28.271516
34 28.268015
35 28.206082
36 28.179884
37 27.987469
38 27.825051
39 27.816342
40 27.679514
41 27.633494
42 27.530686
43 27.492602
44 27.369473
45 27.364222
46 27.318735
47 27.292879
48 27.282462
49 27.232489
50 27.173844
51 27.171543
52 27.170367
53 27.047396
54 27.029393
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #60 of 111
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #60 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.819 0.349 0.025 +24.96 4.61 0 2 33.92/ 33.92
2 4 0.610 0.227 0.282 +23.92 4.33 9 2 32.61/ 32.63
3 5 0.084 0.914 0.057 +23.05 4.01 10 3 31.17/ 31.17
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.963974 2
2 23.920612 2
3 23.047284 3
$$
SET #5 of 32 TRIAL #61 of 111
-----------------------------
Search Euler = 146.1 177.0 18.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9514
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2433 (4.85)
Highest Score (Z-score): 33.3334 (4.35)
Lowest Score (Z-score): -10.4482 (-4.68)
Finding symmetry equivalents...
Done
907 unique interpolated peaks in FTF
Storing points...
Done
907 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.770 0.930 0.916 33.4518 4.37
2 0.771 0.930 0.915 33.4338 4.37
3 0.508 0.304 0.995 32.4694 4.17
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.451838
2 33.433810
3 32.469356
4 32.436562
5 32.416634
6 32.041156
7 32.038741
8 31.904511
9 31.135041
10 31.101689
11 30.642036
12 30.528150
13 30.491358
14 30.489075
15 30.280848
16 30.098330
17 30.058110
18 29.749459
19 29.722089
20 29.584973
21 29.543903
22 29.535904
23 29.314712
24 29.309323
25 29.056875
26 29.031709
27 29.031624
28 28.944190
29 28.933712
30 28.735080
31 28.732450
32 28.726446
33 28.702461
34 28.628931
35 28.589291
36 28.445076
37 28.320491
38 28.039948
39 27.953451
40 27.903354
41 27.873546
42 27.820393
43 27.726305
44 27.678189
45 27.652138
46 27.539391
47 27.515086
48 27.445651
49 27.271683
50 27.262928
51 26.991614
52 26.913405
53 26.875957
54 26.818031
55 26.798764
56 26.689242
57 26.657421
58 26.656799
59 26.646510
60 26.645039
61 26.643425
62 26.634035
63 26.596834
64 26.568572
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #61 of 111
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #61 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.770 0.930 0.916 +24.11 4.37 0 2 33.45/ 33.45
2 3 0.508 0.304 0.995 +23.99 4.17 12 1 32.47/ 32.47
3 8 0.964 0.423 0.959 +23.07 4.05 9 1 31.90/ 31.90
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.105417 2
2 23.993259 1
3 23.070631 1
$$
SET #5 of 32 TRIAL #62 of 111
-----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.458
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6313 (4.81)
Highest Score (Z-score): 33.5813 (4.36)
Lowest Score (Z-score): -7.55041 (-4.20)
Finding symmetry equivalents...
Done
824 unique interpolated peaks in FTF
Storing points...
Done
824 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.554 0.856 0.918 33.7572 4.40
2 0.560 0.788 0.888 33.7283 4.39
3 0.774 0.449 0.048 33.4090 4.32
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.757171
2 33.728284
3 33.408980
4 33.276144
5 31.482688
6 31.225453
7 30.946066
8 30.284601
9 30.107606
10 30.093593
11 29.903523
12 29.601481
13 29.590972
14 29.584741
15 29.255038
16 29.251678
17 29.236949
18 29.236172
19 29.228531
20 29.207145
21 29.167704
22 29.141451
23 28.927068
24 28.855786
25 28.817698
26 28.798885
27 28.792583
28 28.654973
29 28.621695
30 28.570972
31 28.535765
32 28.514591
33 28.239859
34 28.237425
35 28.148293
36 28.052932
37 28.027829
38 27.967559
39 27.713305
40 27.703602
41 27.615247
42 27.398978
43 27.356262
44 27.334737
45 27.313346
46 27.223507
47 27.005975
48 26.921802
49 26.921299
50 26.908193
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #62 of 111
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #62 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.554 0.856 0.918 +24.23 4.40 0 2 33.76/ 33.76
2 3 0.774 0.449 0.048 +24.14 4.32 10 1 33.41/ 33.41
3 2 0.560 0.788 0.888 +23.71 4.39 2 1 33.73/ 33.73
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.228547 2
2 24.142319 1
3 23.706757 1
$$
SET #5 of 32 TRIAL #63 of 111
-----------------------------
Search Euler = 43.0 171.8 260.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3725
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5736 (4.61)
Highest Score (Z-score): 32.8868 (4.19)
Lowest Score (Z-score): -7.39749 (-4.55)
Finding symmetry equivalents...
Done
1081 unique interpolated peaks in FTF
Storing points...
Done
1081 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.767 0.132 0.094 33.0166 4.21
2 0.765 0.130 0.094 32.9611 4.20
3 0.996 0.574 0.060 32.9413 4.20
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.016598
2 32.961142
3 32.941300
4 32.807311
5 32.792891
6 32.691235
7 32.394222
8 32.205619
9 31.271266
10 30.890571
11 30.543719
12 30.527922
13 30.343643
14 30.092770
15 29.911329
16 29.866744
17 29.540611
18 29.520634
19 29.507835
20 29.448950
21 29.391459
22 29.379937
23 29.360124
24 29.185008
25 29.146420
26 29.139600
27 28.859207
28 28.838715
29 28.694935
30 28.683903
31 28.673817
32 28.590237
33 28.499098
34 28.292152
35 28.268603
36 28.259275
37 28.231082
38 27.998333
39 27.902219
40 27.886025
41 27.883230
42 27.873788
43 27.751159
44 27.613336
45 27.592972
46 27.556980
47 27.542979
48 27.446047
49 27.443087
50 27.363047
51 27.359298
52 27.340819
53 27.295963
54 27.285121
55 27.177535
56 27.155672
57 27.097986
58 27.089844
59 27.074706
60 27.059774
61 27.002880
62 26.984303
63 26.892945
64 26.888904
65 26.855454
66 26.847960
67 26.843691
68 26.800717
69 26.747110
70 26.730800
71 26.714224
72 26.711252
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #63 of 111
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #63 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.765 0.130 0.094 +23.47 4.20 0 3 32.96/ 33.02
2 3 0.996 0.574 0.060 +23.07 4.20 8 1 32.94/ 32.94
3 5 0.142 0.821 0.856 +22.92 4.17 12 5 32.79/ 32.81
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.474862 3
2 23.069043 1
3 22.923938 5
$$
SET #5 of 32 TRIAL #64 of 111
-----------------------------
Search Euler = 131.1 23.1 117.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8541
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2922 (4.58)
Highest Score (Z-score): 31.0372 (3.87)
Lowest Score (Z-score): -8.04058 (-4.66)
Finding symmetry equivalents...
Done
994 unique interpolated peaks in FTF
Storing points...
Done
994 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 100 sites over 67.5% of top
100 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.454 0.085 0.144 31.1965 3.91
2 0.750 0.381 0.475 30.8257 3.83
3 0.408 0.080 0.204 30.3090 3.71
#SITES = 100: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.196510
2 30.825651
3 30.309022
4 30.274837
5 30.266611
6 30.263761
7 29.935756
8 29.914929
9 29.699760
10 29.646360
11 29.460728
12 29.361342
13 29.278467
14 29.127130
15 29.108262
16 28.792454
17 28.757722
18 28.708246
19 28.683904
20 28.677960
21 28.644348
22 28.615702
23 28.577742
24 28.415217
25 28.372520
26 28.361495
27 28.305185
28 28.268093
29 28.215574
30 28.198319
31 27.678686
32 27.647900
33 27.399702
34 27.393295
35 27.311511
36 27.286897
37 27.258726
38 27.244809
39 27.148063
40 27.098692
41 27.060670
42 27.053542
43 27.036697
44 27.006829
45 26.979002
46 26.910651
47 26.715752
48 26.713990
49 26.685097
50 26.617214
51 26.522305
52 26.500119
53 26.491701
54 26.484079
55 26.457823
56 26.455362
57 26.427518
58 26.425308
59 26.410103
60 26.394098
61 26.380574
62 26.368227
63 26.341882
64 26.309860
65 26.305940
66 26.280356
67 26.250395
68 26.159477
69 26.114908
70 26.068186
71 26.063530
72 26.046726
73 26.033119
74 26.032600
75 25.978430
76 25.954977
77 25.920674
78 25.870715
79 25.799107
80 25.795665
81 25.791629
82 25.789934
83 25.789483
84 25.733636
85 25.732237
86 25.714718
87 25.708906
88 25.606998
89 25.597353
90 25.551351
91 25.544564
92 25.538063
93 25.522094
94 25.516053
95 25.506906
96 25.505654
97 25.437216
98 25.421962
99 25.421005
100 25.389528
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #64 of 111
0% 100%
|==| DONE
Top 100 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #64 of 111
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.454 0.085 0.144 +22.12 3.91 0 1 31.20/ 31.20
2 6 0.049 0.018 0.375 +21.48 3.70 11 2 30.26/ 30.27
3 2 0.750 0.381 0.475 +21.44 3.83 9 1 30.83/ 30.83
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.117832 1
2 21.478663 2
3 21.443341 1
$$
SET #5 of 32 TRIAL #65 of 111
-----------------------------
Search Euler = 289.6 97.6 154.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2293
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.014 (4.61)
Highest Score (Z-score): 32.4838 (4.23)
Lowest Score (Z-score): -5.46028 (-4.01)
Finding symmetry equivalents...
Done
1189 unique interpolated peaks in FTF
Storing points...
Done
1189 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.996 0.433 0.657 32.6440 4.26
2 0.667 0.950 0.497 31.5840 4.03
3 0.667 0.950 0.497 31.5787 4.03
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.644012
2 31.584050
3 31.578659
4 31.201848
5 29.878384
6 29.844319
7 29.826479
8 29.817899
9 29.548339
10 29.109866
11 29.088390
12 29.046188
13 29.007489
14 28.939683
15 28.920675
16 28.918334
17 28.852204
18 28.838003
19 28.829647
20 28.731942
21 28.692175
22 28.688929
23 28.654758
24 28.612645
25 28.576048
26 28.568519
27 28.552713
28 28.422563
29 28.421516
30 28.414336
31 28.357890
32 28.349454
33 28.323472
34 28.251612
35 28.180960
36 28.180242
37 28.040773
38 27.995234
39 27.960839
40 27.871100
41 27.839135
42 27.811294
43 27.781748
44 27.591314
45 27.481690
46 27.469926
47 27.453485
48 27.447449
49 27.429921
50 27.429507
51 27.400177
52 27.072774
53 26.992090
54 26.991139
55 26.926328
56 26.922343
57 26.864928
58 26.698015
59 26.529653
60 26.476178
61 26.445555
62 26.399025
63 26.351801
64 26.324931
65 26.318396
66 26.306219
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #65 of 111
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #65 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.996 0.433 0.657 +23.49 4.26 0 1 32.64/ 32.64
2 4 0.705 0.280 0.879 +22.43 3.95 9 1 31.20/ 31.20
3 3 0.667 0.950 0.497 +22.30 4.03 9 2 31.58/ 31.58
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.492703 1
2 22.434314 1
3 22.301721 2
$$
SET #5 of 32 TRIAL #66 of 111
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1825
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4255 (4.69)
Highest Score (Z-score): 34.6338 (4.52)
Lowest Score (Z-score): -4.7822 (-3.88)
Finding symmetry equivalents...
Done
952 unique interpolated peaks in FTF
Storing points...
Done
952 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.925 0.825 0.907 34.7414 4.54
2 0.644 0.006 0.972 32.7735 4.13
3 0.899 0.509 0.004 32.7147 4.11
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.741365
2 32.773457
3 32.714738
4 32.562785
5 32.443385
6 32.232581
7 32.005406
8 31.747656
9 31.420402
10 31.419692
11 31.167722
12 30.878464
13 30.776406
14 30.755341
15 30.551719
16 30.340199
17 30.134844
18 30.115952
19 30.068694
20 29.771785
21 29.634342
22 29.587478
23 29.580416
24 29.558994
25 29.504048
26 29.472333
27 29.401495
28 29.186005
29 28.815564
30 28.776957
31 28.760919
32 28.588974
33 28.573746
34 28.565003
35 28.510616
36 28.405917
37 28.403082
38 28.384981
39 28.376332
40 28.373688
41 28.363557
42 28.357366
43 28.279837
44 28.138335
45 28.109195
46 28.092613
47 28.060090
48 27.949367
49 27.939107
50 27.915803
51 27.837851
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #66 of 111
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #66 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.925 0.825 0.907 +25.14 4.54 0 1 34.74/ 34.74
2 3 0.899 0.509 0.004 +22.77 4.11 7 1 32.71/ 32.71
3 14 0.967 0.507 0.154 +22.66 3.69 11 3 30.76/ 30.78
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.144136 1
2 22.773160 1
3 22.660926 3
$$
SET #5 of 32 TRIAL #67 of 111
-----------------------------
Search Euler = 108.4 19.2 119.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.786
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4693 (4.56)
Highest Score (Z-score): 34.6304 (4.64)
Lowest Score (Z-score): -5.80275 (-4.22)
Finding symmetry equivalents...
Done
1011 unique interpolated peaks in FTF
Storing points...
Done
1011 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.460 0.102 0.229 34.6630 4.65
2 0.244 0.144 0.206 33.6051 4.41
3 0.297 0.132 0.088 33.1640 4.32
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.663006
2 33.605130
3 33.164014
4 33.156349
5 33.118567
6 31.844220
7 30.915734
8 30.899786
9 30.542450
10 30.521084
11 30.271763
12 30.264078
13 30.248978
14 30.112421
15 29.982803
16 29.963959
17 29.450291
18 29.016618
19 28.984190
20 28.958464
21 28.937179
22 28.741195
23 28.725593
24 28.724899
25 28.663495
26 28.583884
27 28.571854
28 28.530236
29 28.513833
30 28.418685
31 28.240559
32 28.172844
33 28.143908
34 28.137675
35 28.100984
36 28.019350
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #67 of 111
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #67 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.460 0.102 0.229 +25.76 4.65 0 1 34.66/ 34.66
2 2 0.244 0.144 0.206 +24.78 4.41 5 2 33.61/ 33.61
3 4 0.298 0.131 0.089 +24.25 4.32 5 2 33.16/ 33.16
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.759556 1
2 24.778243 2
3 24.254764 2
$$
SET #5 of 32 TRIAL #68 of 111
-----------------------------
Search Euler = 30.5 165.3 261.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0684
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0155 (4.77)
Highest Score (Z-score): 35.1353 (4.64)
Lowest Score (Z-score): -7.81023 (-4.37)
Finding symmetry equivalents...
Done
1088 unique interpolated peaks in FTF
Storing points...
Done
1088 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.530 0.904 0.938 35.2846 4.67
2 0.530 0.904 0.937 35.2505 4.67
3 0.797 0.141 0.111 34.0468 4.41
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.284579
2 35.250522
3 34.046779
4 34.020932
5 32.953505
6 32.943506
7 32.465980
8 32.432231
9 31.961029
10 31.943335
11 31.770242
12 31.530716
13 31.380115
14 31.376531
15 31.296531
16 31.281508
17 31.120248
18 31.083159
19 30.861845
20 30.821290
21 30.657863
22 30.577338
23 30.416437
24 30.412898
25 30.268448
26 30.096028
27 29.584585
28 29.565708
29 29.504822
30 29.474981
31 29.267911
32 28.970100
33 28.944560
34 28.819488
35 28.816781
36 28.752170
37 28.600771
38 28.597118
39 28.557140
40 28.555918
41 28.311900
42 28.263694
43 28.209731
44 28.156620
45 28.145638
46 28.129414
47 28.106918
48 28.072806
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #68 of 111
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #68 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.797 0.141 0.111 +24.09 4.41 0 2 34.05/ 34.05
2 2 0.530 0.904 0.937 +24.06 4.67 6 2 35.25/ 35.28
3 6 0.796 0.940 0.986 +23.54 4.18 5 5 32.94/ 32.95
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.094891 2
2 24.058498 2
3 23.544808 5
$$
SET #5 of 32 TRIAL #69 of 111
-----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5184
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8771 (4.92)
Highest Score (Z-score): 34.06 (4.51)
Lowest Score (Z-score): -8.23285 (-4.09)
Finding symmetry equivalents...
Done
821 unique interpolated peaks in FTF
Storing points...
Done
821 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.767 0.445 0.051 34.3444 4.56
2 0.827 0.971 0.030 33.9297 4.48
3 0.827 0.971 0.030 33.9177 4.48
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.344382
2 33.929736
3 33.917743
4 33.229575
5 33.088784
6 32.798680
7 32.749624
8 32.748247
9 32.662430
10 32.595023
11 32.225269
12 32.215619
13 31.759134
14 31.752660
15 31.396768
16 31.327241
17 31.288916
18 30.703800
19 30.336092
20 29.933472
21 29.574496
22 29.541246
23 29.537434
24 29.058194
25 29.028196
26 28.830662
27 28.830168
28 28.451820
29 28.348665
30 28.326286
31 27.832319
32 27.493752
33 27.488332
34 27.458087
35 27.457699
36 27.399612
37 27.331771
38 27.298986
39 27.272590
40 27.253377
41 27.176913
42 27.173208
43 27.111564
44 27.078058
45 27.057874
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #69 of 111
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #69 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.767 0.445 0.051 +25.16 4.56 0 1 34.34/ 34.34
2 3 0.827 0.971 0.030 +24.70 4.48 10 3 33.92/ 33.93
3 4 0.336 0.913 0.982 +23.96 4.34 10 1 33.23/ 33.23
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.164140 1
2 24.704244 3
3 23.959967 1
$$
SET #5 of 32 TRIAL #70 of 111
-----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5248
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1972 (4.79)
Highest Score (Z-score): 33.129 (4.16)
Lowest Score (Z-score): -5.71786 (-3.95)
Finding symmetry equivalents...
Done
890 unique interpolated peaks in FTF
Storing points...
Done
890 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.884 0.929 0.614 33.2416 4.19
2 0.854 0.754 0.780 32.5257 4.04
3 0.678 0.867 0.946 32.3492 4.00
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.241632
2 32.525747
3 32.349181
4 32.033053
5 32.014933
6 31.917450
7 31.733326
8 31.544774
9 31.535008
10 31.324118
11 31.303423
12 31.152667
13 31.130852
14 31.125803
15 31.120048
16 31.077289
17 31.009679
18 30.534612
19 30.533444
20 30.524759
21 30.402733
22 30.378998
23 28.996325
24 28.990291
25 28.962929
26 28.960823
27 28.957113
28 28.915123
29 28.823799
30 28.804324
31 28.766817
32 28.739882
33 28.670534
34 28.649744
35 28.602717
36 28.593557
37 28.520844
38 28.510163
39 28.487065
40 28.181128
41 28.130085
42 27.943910
43 27.910605
44 27.755566
45 27.548981
46 27.538310
47 27.511046
48 27.357559
49 27.352167
50 27.349416
51 27.120460
52 26.999896
53 26.977928
54 26.954561
55 26.909167
56 26.881452
57 26.840211
58 26.771693
59 26.759817
60 26.755311
61 26.752199
62 26.747799
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #70 of 111
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #70 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.884 0.929 0.614 +23.11 4.19 0 1 33.24/ 33.24
2 2 0.854 0.754 0.780 +22.37 4.04 6 1 32.53/ 32.53
3 5 0.227 0.020 0.997 +22.00 3.93 11 2 32.01/ 32.03
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.113041 1
2 22.370107 1
3 22.001774 2
$$
SET #5 of 32 TRIAL #71 of 111
-----------------------------
Search Euler = 358.2 162.8 244.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9607
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.449 (4.75)
Highest Score (Z-score): 31.9559 (4.11)
Lowest Score (Z-score): -9.15723 (-4.55)
Finding symmetry equivalents...
Done
1061 unique interpolated peaks in FTF
Storing points...
Done
1061 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 116 sites over 67.5% of top
116 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.778 0.371 0.953 31.9867 4.12
2 0.535 0.921 0.972 31.6576 4.05
3 0.811 0.993 0.994 31.6063 4.04
#SITES = 116: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.986747
2 31.657644
3 31.606272
4 31.425344
5 31.408351
6 31.329261
7 31.223227
8 31.179866
9 31.076129
10 31.064348
11 30.872944
12 30.843683
13 30.769375
14 30.735269
15 30.205853
16 30.203711
17 30.185600
18 30.163209
19 30.159069
20 30.148717
21 30.000791
22 29.589082
23 29.575816
24 29.545690
25 29.255768
26 29.232479
27 29.232278
28 29.228297
29 29.098636
30 28.901768
31 28.861279
32 28.849896
33 28.839370
34 28.812168
35 28.765989
36 28.707407
37 28.550048
38 28.379422
39 28.376148
40 28.307953
41 28.193734
42 28.098102
43 27.968784
44 27.951039
45 27.946451
46 27.790335
47 27.780776
48 27.706350
49 27.669984
50 27.668793
51 27.660768
52 27.644406
53 27.604637
54 27.547527
55 27.386950
56 27.302307
57 27.297903
58 27.272908
59 27.268998
60 27.267690
61 27.250924
62 27.238526
63 27.226342
64 27.128895
65 27.123338
66 27.117481
67 27.106458
68 27.046876
69 27.002119
70 26.971913
71 26.894691
72 26.889991
73 26.877359
74 26.809478
75 26.802554
76 26.729247
77 26.698579
78 26.675251
79 26.664124
80 26.489141
81 26.483990
82 26.466970
83 26.460064
84 26.414807
85 26.319556
86 26.295871
87 26.285817
88 26.273211
89 26.252818
90 26.230039
91 26.220050
92 26.207899
93 26.205247
94 26.201807
95 26.194822
96 26.185936
97 26.181514
98 26.148308
99 26.144657
100 26.142085
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #71 of 111
0% 100%
|==| DONE
Top 116 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #71 of 111
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 58 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.472 0.312 0.593 +23.07 3.98 0 1 31.33/ 31.33
2 1 0.778 0.371 0.953 +22.68 4.12 11 1 31.99/ 31.99
3 2 0.535 0.921 0.972 +21.82 4.05 14 2 31.66/ 31.66
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.066061 1
2 22.678290 1
3 21.824322 2
$$
SET #5 of 32 TRIAL #72 of 111
-----------------------------
Search Euler = 288.0 84.1 148.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9667
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.244 (4.50)
Highest Score (Z-score): 34.1361 (4.64)
Lowest Score (Z-score): -5.80814 (-4.24)
Finding symmetry equivalents...
Done
1285 unique interpolated peaks in FTF
Storing points...
Done
1285 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.914 0.543 0.094 34.3237 4.69
2 0.915 0.544 0.094 34.3172 4.68
3 0.449 0.063 0.999 32.0801 4.19
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.323747
2 34.317237
3 32.080139
4 31.674055
5 31.198519
6 30.594409
7 30.571730
8 30.061614
9 30.041506
10 29.984601
11 29.974320
12 29.601376
13 29.580802
14 29.548401
15 29.173398
16 29.075520
17 29.027131
18 28.689575
19 28.660549
20 28.541096
21 28.464275
22 28.442914
23 28.436729
24 28.374800
25 28.368689
26 28.236578
27 28.221138
28 28.094190
29 28.062348
30 27.976709
31 27.870353
32 27.865881
33 27.844352
34 27.714440
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #72 of 111
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #72 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.914 0.543 0.094 +25.48 4.69 0 2 34.32/ 34.32
2 3 0.449 0.063 0.999 +22.94 4.19 9 2 32.08/ 32.08
3 6 0.874 0.424 0.502 +21.91 3.86 12 2 30.59/ 30.59
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.484178 2
2 22.938768 2
3 21.910137 2
$$
SET #5 of 32 TRIAL #73 of 111
-----------------------------
Search Euler = 46.5 176.5 280.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1236
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3239 (4.83)
Highest Score (Z-score): 34.486 (4.59)
Lowest Score (Z-score): -10.2202 (-4.67)
Finding symmetry equivalents...
Done
1020 unique interpolated peaks in FTF
Storing points...
Done
1020 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.810 0.920 0.984 34.6985 4.63
2 0.810 0.919 0.984 34.6886 4.63
3 0.085 0.857 0.902 31.5652 3.98
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.698515
2 34.688587
3 31.565151
4 31.544137
5 30.952752
6 30.946497
7 30.937426
8 30.824616
9 30.709443
10 30.616604
11 30.550973
12 30.391830
13 30.381903
14 30.030804
15 29.641001
16 29.499747
17 29.499183
18 29.469734
19 29.467029
20 29.359945
21 29.315290
22 29.244758
23 29.231483
24 29.230179
25 29.169055
26 29.012427
27 28.824879
28 28.760973
29 28.614352
30 28.548030
31 28.546890
32 28.535041
33 28.532141
34 28.522223
35 28.501150
36 28.467727
37 28.348984
38 28.347451
39 28.222731
40 28.192468
41 28.135174
42 27.864261
43 27.853724
44 27.850270
45 27.841173
46 27.548123
47 27.528447
48 27.502971
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #73 of 111
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #73 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.810 0.919 0.984 +25.88 4.63 0 2 34.69/ 34.70
2 3 0.085 0.857 0.902 +23.07 3.98 7 3 31.57/ 31.57
3 6 0.559 0.092 0.076 +21.54 3.86 8 4 30.95/ 30.95
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.878560 2
2 23.070933 3
3 21.537229 4
$$
SET #5 of 32 TRIAL #74 of 111
-----------------------------
Search Euler = 84.0 101.0 133.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6632
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7763 (4.62)
Highest Score (Z-score): 33.6009 (4.51)
Lowest Score (Z-score): -7.0824 (-4.30)
Finding symmetry equivalents...
Done
962 unique interpolated peaks in FTF
Storing points...
Done
962 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.464 0.925 0.033 33.7177 4.54
2 0.463 0.924 0.033 33.6538 4.52
3 0.248 0.765 0.803 31.0446 3.96
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.717734
2 33.653791
3 31.044598
4 30.540700
5 30.363572
6 30.356656
7 30.341496
8 30.253322
9 30.210869
10 30.091485
11 30.067629
12 30.015063
13 29.576203
14 29.305537
15 29.057537
16 29.050562
17 28.846691
18 28.514316
19 28.503357
20 28.503231
21 28.430479
22 28.214207
23 28.133405
24 28.087474
25 28.064494
26 27.930718
27 27.635632
28 27.633144
29 27.522083
30 27.501078
31 27.498413
32 27.497829
33 27.402705
34 27.385892
35 27.371878
36 27.277416
37 27.231837
38 27.223019
39 27.208252
40 27.172829
41 27.172576
42 27.170417
43 27.161638
44 27.142862
45 27.136952
46 27.119321
47 27.090309
48 27.071960
49 27.023733
50 27.000206
51 26.996276
52 26.963471
53 26.956497
54 26.928625
55 26.912660
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #74 of 111
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #74 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.463 0.924 0.033 +25.58 4.52 0 2 33.65/ 33.72
2 4 0.723 0.750 0.936 +22.67 3.85 8 1 30.54/ 30.54
3 9 0.710 0.844 0.839 +22.04 3.78 8 1 30.21/ 30.21
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.583854 2
2 22.672680 1
3 22.042646 1
$$
SET #5 of 32 TRIAL #75 of 111
-----------------------------
Search Euler = 246.6 81.3 349.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7542
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5954 (4.76)
Highest Score (Z-score): 36.1329 (4.94)
Lowest Score (Z-score): -10.4442 (-4.84)
Finding symmetry equivalents...
Done
962 unique interpolated peaks in FTF
Storing points...
Done
962 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.604 0.233 0.299 36.2761 4.97
2 0.604 0.233 0.299 36.2665 4.97
3 0.584 0.022 0.985 34.0128 4.50
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.276113
2 36.266526
3 34.012774
4 33.958259
5 33.184250
6 31.344300
7 31.325659
8 31.211036
9 31.155160
10 31.131023
11 30.837554
12 30.836180
13 30.440814
14 30.438535
15 30.174547
16 30.154756
17 29.977613
18 29.842386
19 29.584416
20 29.532435
21 29.503688
22 29.116633
23 28.756257
24 28.727724
25 28.623415
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #75 of 111
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #75 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.604 0.233 0.299 +26.99 4.97 0 2 36.28/ 36.28
2 4 0.585 0.023 0.985 +24.05 4.48 9 3 33.96/ 34.01
3 7 0.646 0.504 0.131 +22.63 3.93 8 2 31.33/ 31.34
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.990180 2
2 24.049588 3
3 22.627478 2
$$
SET #5 of 32 TRIAL #76 of 111
-----------------------------
Search Euler = 114.3 111.6 159.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4708
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7649 (4.84)
Highest Score (Z-score): 37.9011 (5.41)
Lowest Score (Z-score): -6.53446 (-3.78)
Finding symmetry equivalents...
Done
802 unique interpolated peaks in FTF
Storing points...
Done
802 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 10 sites over 67.5% of top
10 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.421 0.914 0.982 38.1082 5.45
2 0.157 0.097 0.037 36.1885 5.05
3 0.158 0.097 0.037 36.1718 5.05
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.108202
2 36.188511
3 36.171819
4 35.426994
5 35.422168
6 32.031694
7 32.006523
8 31.271150
9 29.856225
10 29.846724
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #76 of 111
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #76 of 111
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.421 0.914 0.982 +28.43 5.45 0 1 38.11/ 38.11
2 3 0.158 0.097 0.037 +26.75 5.05 8 2 36.17/ 36.19
3 5 0.674 0.793 0.896 +26.16 4.89 7 2 35.42/ 35.43
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.428897 1
2 26.747801 2
3 26.157224 2
$$
SET #5 of 32 TRIAL #77 of 111
-----------------------------
Search Euler = 243.2 12.3 169.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9053
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6453 (4.69)
Highest Score (Z-score): 33.1357 (4.37)
Lowest Score (Z-score): -11.0068 (-5.04)
Finding symmetry equivalents...
Done
1018 unique interpolated peaks in FTF
Storing points...
Done
1018 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.778 0.466 0.024 33.3980 4.42
2 0.777 0.466 0.024 33.3407 4.41
3 0.736 0.966 0.516 30.7565 3.86
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.398031
2 33.340655
3 30.756452
4 30.690040
5 30.461547
6 30.303401
7 29.989263
8 29.732132
9 29.615898
10 29.606989
11 29.570358
12 29.517030
13 29.424412
14 29.422690
15 29.185530
16 29.169202
17 28.997859
18 28.979700
19 28.974322
20 28.816883
21 28.781871
22 28.652018
23 28.528453
24 28.445353
25 28.385600
26 28.369532
27 28.366345
28 28.350978
29 28.336711
30 28.325782
31 28.188472
32 28.082023
33 27.990941
34 27.942786
35 27.927407
36 27.882186
37 27.760090
38 27.550228
39 27.528355
40 27.495721
41 27.479809
42 27.468350
43 27.412039
44 27.242756
45 27.229304
46 27.178706
47 27.174562
48 27.166594
49 26.953109
50 26.914432
51 26.900376
52 26.892839
53 26.808344
54 26.786491
55 26.714212
56 26.698349
57 26.684645
58 26.659613
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #77 of 111
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #77 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.777 0.466 0.024 +23.61 4.41 0 2 33.34/ 33.40
2 5 0.656 0.475 0.008 +21.57 3.80 3 1 30.46/ 30.46
3 6 0.358 0.744 0.432 +21.28 3.76 13 2 30.30/ 30.30
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.606349 2
2 21.569757 1
3 21.277723 2
$$
SET #5 of 32 TRIAL #78 of 111
-----------------------------
Search Euler = 78.0 68.7 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8615
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3613 (4.88)
Highest Score (Z-score): 33.792 (4.39)
Lowest Score (Z-score): -6.06423 (-3.77)
Finding symmetry equivalents...
Done
908 unique interpolated peaks in FTF
Storing points...
Done
908 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.408 0.814 0.514 33.8904 4.41
2 0.408 0.815 0.514 33.8687 4.40
3 0.927 0.815 0.900 33.1209 4.25
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.890419
2 33.868717
3 33.120914
4 33.083993
5 33.049419
6 32.615408
7 32.185892
8 32.165884
9 31.562076
10 31.217297
11 30.812452
12 30.391057
13 29.942941
14 29.922560
15 29.612829
16 29.606920
17 29.539743
18 29.527841
19 29.511249
20 29.476695
21 29.472583
22 29.257256
23 29.166203
24 29.090443
25 29.084854
26 28.734003
27 28.608605
28 28.487823
29 28.361705
30 28.318736
31 28.301097
32 28.260097
33 28.236619
34 28.216841
35 28.170252
36 28.147104
37 28.096234
38 28.095925
39 28.082044
40 27.883765
41 27.854312
42 27.810345
43 27.807116
44 27.806639
45 27.800845
46 27.750110
47 27.603760
48 27.534965
49 27.523385
50 27.481760
51 27.433113
52 27.415928
53 27.404237
54 27.310927
55 27.296157
56 27.293251
57 27.284384
58 27.281606
59 27.273820
60 27.126523
61 27.121327
62 27.028237
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #78 of 111
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #78 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.927 0.814 0.900 +23.73 4.24 0 4 33.05/ 33.12
2 8 0.320 0.484 0.109 +23.49 4.05 12 2 32.17/ 32.19
3 1 0.408 0.814 0.514 +23.23 4.41 14 2 33.89/ 33.89
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.730999 4
2 23.488372 2
3 23.229459 2
$$
SET #5 of 32 TRIAL #79 of 111
-----------------------------
Search Euler = 16.9 162.8 267.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6082
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8663 (4.67)
Highest Score (Z-score): 33.5639 (4.44)
Lowest Score (Z-score): -5.78478 (-4.00)
Finding symmetry equivalents...
Done
1044 unique interpolated peaks in FTF
Storing points...
Done
1044 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.569 0.018 0.046 33.6627 4.46
2 0.814 0.993 0.994 31.9019 4.08
3 0.469 0.303 0.592 31.6650 4.03
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.662744
2 31.901925
3 31.665032
4 31.315936
5 31.290110
6 31.200270
7 30.593314
8 30.444399
9 30.234264
10 29.903852
11 29.865813
12 29.862375
13 29.847550
14 29.760604
15 29.690339
16 29.676428
17 29.650501
18 29.549493
19 29.536588
20 29.498227
21 29.466673
22 29.448791
23 29.348464
24 29.342087
25 29.219943
26 29.091627
27 29.076429
28 29.053859
29 28.842907
30 28.835204
31 28.826061
32 28.767372
33 28.749783
34 28.745703
35 28.545613
36 28.507606
37 28.487134
38 28.120233
39 28.072304
40 28.062037
41 28.055385
42 28.009062
43 27.850971
44 27.842284
45 27.795368
46 27.747154
47 27.721484
48 27.567712
49 27.522449
50 27.498187
51 27.274228
52 27.267821
53 27.253803
54 27.240093
55 27.171598
56 27.153239
57 27.151979
58 27.142506
59 27.132746
60 27.122310
61 27.121232
62 27.080817
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #79 of 111
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #79 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.569 0.018 0.046 +23.90 4.46 0 1 33.66/ 33.66
2 3 0.469 0.303 0.592 +22.70 4.03 15 1 31.67/ 31.67
3 6 0.106 0.873 0.447 +21.79 3.93 15 1 31.20/ 31.20
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.900002 1
2 22.700677 1
3 21.788229 1
$$
SET #5 of 32 TRIAL #80 of 111
-----------------------------
Search Euler = 249.8 82.3 342.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6247
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6499 (4.67)
Highest Score (Z-score): 35.2972 (4.85)
Lowest Score (Z-score): -9.34222 (-4.71)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.612 0.234 0.300 35.3434 4.86
2 0.340 0.027 0.032 34.0849 4.59
3 0.340 0.027 0.033 34.0488 4.58
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.343388
2 34.084868
3 34.048810
4 32.650884
5 32.603367
6 32.241550
7 31.691440
8 30.679330
9 29.985030
10 29.740493
11 29.725683
12 29.707443
13 29.612483
14 29.605347
15 29.597261
16 29.593011
17 29.521936
18 29.518299
19 29.380659
20 29.245819
21 29.140610
22 29.133045
23 29.000829
24 28.980465
25 28.916940
26 28.895263
27 28.824629
28 28.676174
29 28.632453
30 28.602437
31 28.388293
32 28.233942
33 28.090839
34 28.061198
35 28.039774
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #80 of 111
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #80 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.340 0.027 0.032 +26.56 4.59 0 2 34.08/ 34.08
2 1 0.612 0.234 0.300 +26.28 4.86 8 1 35.34/ 35.34
3 5 0.583 0.026 0.989 +22.90 4.27 5 4 32.60/ 32.65
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.559184 2
2 26.276752 1
3 22.897131 4
$$
SET #5 of 32 TRIAL #81 of 111
-----------------------------
Search Euler = 192.7 16.6 52.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6529
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4807 (4.63)
Highest Score (Z-score): 31.255 (4.05)
Lowest Score (Z-score): -6.94813 (-4.19)
Finding symmetry equivalents...
Done
951 unique interpolated peaks in FTF
Storing points...
Done
951 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.247 0.187 0.687 31.4019 4.08
2 0.246 0.187 0.687 31.3626 4.08
3 0.554 0.896 0.004 30.7677 3.95
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.401944
2 31.362638
3 30.767653
4 30.729838
5 30.448489
6 30.440690
7 30.430846
8 29.537251
9 29.422659
10 28.851580
11 28.834597
12 28.777994
13 28.763601
14 28.736407
15 28.733607
16 28.721158
17 28.284917
18 28.118613
19 28.108538
20 27.876856
21 27.832698
22 27.744448
23 27.740954
24 27.701003
25 27.679945
26 27.662938
27 27.657141
28 27.647137
29 27.638321
30 27.473005
31 27.397798
32 27.289768
33 27.241140
34 27.202912
35 27.195207
36 27.180416
37 27.162864
38 27.156167
39 27.012250
40 27.011720
41 27.004201
42 26.869465
43 26.798545
44 26.753197
45 26.738782
46 26.693235
47 26.604275
48 26.578086
49 26.562882
50 26.543183
51 26.538039
52 26.489392
53 26.394489
54 26.363650
55 26.344163
56 26.343820
57 26.326616
58 26.325860
59 26.312942
60 26.291344
61 26.265645
62 26.126789
63 26.050303
64 26.042162
65 26.025686
66 26.017537
67 26.012443
68 25.979525
69 25.961963
70 25.958828
71 25.841602
72 25.830019
73 25.761261
74 25.759878
75 25.750402
76 25.728277
77 25.654606
78 25.618962
79 25.606426
80 25.600774
81 25.529675
82 25.510188
83 25.508969
84 25.483506
85 25.467590
86 25.437152
87 25.431631
88 25.392269
89 25.286894
90 25.277677
91 25.253831
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #81 of 111
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #81 of 111
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.246 0.187 0.687 +23.13 4.08 0 2 31.36/ 31.40
2 4 0.554 0.897 0.004 +21.82 3.94 13 2 30.73/ 30.77
3 5 0.835 0.932 0.006 +21.70 3.88 13 2 30.45/ 30.45
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.125735 2
2 21.821669 2
3 21.704112 2
$$
SET #5 of 32 TRIAL #82 of 111
-----------------------------
Search Euler = 58.8 106.4 336.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1927
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2146 (4.73)
Highest Score (Z-score): 33.2298 (4.44)
Lowest Score (Z-score): -7.63912 (-4.19)
Finding symmetry equivalents...
Done
852 unique interpolated peaks in FTF
Storing points...
Done
852 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.566 0.791 0.897 33.3403 4.46
2 0.807 0.450 0.156 31.4354 4.06
3 0.807 0.450 0.157 31.4220 4.06
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.340343
2 31.435420
3 31.422050
4 30.870678
5 30.825733
6 30.813698
7 30.786261
8 30.754660
9 30.487496
10 30.290549
11 30.276809
12 30.206982
13 29.254746
14 29.219001
15 29.200142
16 29.013351
17 28.894546
18 28.752487
19 28.731814
20 28.526511
21 28.521617
22 27.947575
23 27.941063
24 27.936519
25 27.853074
26 27.721705
27 27.694104
28 27.682383
29 27.681333
30 27.665816
31 27.632167
32 27.611618
33 27.603996
34 27.529839
35 27.487312
36 27.467833
37 27.445855
38 27.423880
39 27.330825
40 27.277537
41 27.140152
42 27.126239
43 27.036226
44 26.523975
45 26.511579
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #82 of 111
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #82 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.566 0.791 0.897 +23.61 4.46 0 1 33.34/ 33.34
2 2 0.807 0.450 0.156 +23.37 4.06 12 2 31.44/ 31.44
3 7 0.836 0.978 0.036 +22.28 3.92 5 3 30.79/ 30.83
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.610524 1
2 23.366033 2
3 22.280976 3
$$
SET #5 of 32 TRIAL #83 of 111
-----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8902
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4914 (4.83)
Highest Score (Z-score): 33.6855 (4.39)
Lowest Score (Z-score): -7.29725 (-4.10)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.925 0.816 0.902 33.8274 4.42
2 0.925 0.816 0.902 33.8103 4.42
3 0.925 0.815 0.902 33.7482 4.40
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.827411
2 33.810321
3 33.748193
4 32.689734
5 32.001590
6 31.963289
7 31.879723
8 31.072775
9 30.748044
10 30.398765
11 30.317674
12 30.092225
13 30.078339
14 29.879082
15 29.519359
16 29.355277
17 29.351706
18 29.325999
19 29.276099
20 29.240833
21 29.097781
22 29.067428
23 29.061793
24 28.933870
25 28.928232
26 28.915903
27 28.902047
28 28.312926
29 28.309036
30 28.274400
31 28.232698
32 28.104447
33 28.096416
34 28.026563
35 28.023335
36 28.002617
37 27.912294
38 27.694290
39 27.666514
40 27.456448
41 27.381746
42 27.372988
43 27.358028
44 27.263066
45 27.259764
46 27.242039
47 27.217047
48 27.212492
49 27.167252
50 27.149177
51 27.083193
52 27.068414
53 27.064028
54 27.054918
55 27.040175
56 27.011078
57 27.000917
58 26.957342
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #83 of 111
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #83 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.925 0.815 0.902 +24.27 4.40 0 3 33.75/ 33.83
2 4 0.352 0.280 0.007 +24.16 4.18 9 1 32.69/ 32.69
3 6 0.096 0.603 0.209 +23.38 4.03 11 2 31.96/ 32.00
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.270682 3
2 24.162947 1
3 23.381378 2
$$
SET #5 of 32 TRIAL #84 of 111
-----------------------------
Search Euler = 231.1 88.3 1.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8472
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5498 (4.88)
Highest Score (Z-score): 32.1771 (4.23)
Lowest Score (Z-score): -7.8042 (-3.97)
Finding symmetry equivalents...
Done
783 unique interpolated peaks in FTF
Storing points...
Done
783 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.820 0.916 0.963 32.2869 4.25
2 0.819 0.915 0.962 32.2689 4.25
3 0.834 0.931 0.976 31.2997 4.05
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.286856
2 32.268880
3 31.299679
4 30.163792
5 30.077406
6 30.063159
7 29.742410
8 29.736757
9 29.633220
10 28.577988
11 28.493814
12 28.097325
13 27.825240
14 27.797294
15 27.771944
16 27.686757
17 27.547462
18 27.542974
19 27.525676
20 27.281096
21 27.278854
22 26.915939
23 26.891108
24 26.885335
25 26.872431
26 26.861046
27 26.769203
28 26.696753
29 26.670712
30 26.653448
31 26.634314
32 26.628024
33 26.616409
34 26.602227
35 26.601916
36 26.570694
37 26.543998
38 26.513631
39 26.505260
40 26.481589
41 26.447933
42 26.440612
43 26.200181
44 26.110340
45 26.082198
46 26.075791
47 26.001351
48 25.976843
49 25.957341
50 25.921880
51 25.816154
52 25.775144
53 25.714500
54 25.642823
55 25.622620
56 25.588021
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #84 of 111
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #84 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.031 0.976 0.883 +22.23 3.81 0 2 30.16/ 30.16
2 2 0.819 0.915 0.962 +21.92 4.25 5 3 32.27/ 32.29
3 11 0.757 0.600 0.141 +20.76 3.47 11 1 28.49/ 28.49
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.225429 2
2 21.918653 3
3 20.757571 1
$$
SET #5 of 32 TRIAL #85 of 111
-----------------------------
Search Euler = 10.5 161.1 252.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4396
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2043 (4.77)
Highest Score (Z-score): 33.9456 (4.56)
Lowest Score (Z-score): -8.70693 (-4.38)
Finding symmetry equivalents...
Done
997 unique interpolated peaks in FTF
Storing points...
Done
997 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.784 0.384 0.956 34.0877 4.59
2 0.784 0.384 0.956 34.0837 4.58
3 0.467 0.313 0.591 32.1948 4.19
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.087701
2 34.083732
3 32.194762
4 32.194257
5 32.042781
6 32.025385
7 32.013736
8 31.989894
9 31.756365
10 31.724542
11 31.417248
12 31.038144
13 30.584566
14 30.568713
15 30.440525
16 30.239420
17 30.160304
18 29.855137
19 29.098084
20 29.081393
21 28.961478
22 28.947777
23 28.944940
24 28.832431
25 28.763410
26 28.728120
27 28.710500
28 28.617428
29 28.591655
30 28.575349
31 28.344733
32 28.313790
33 28.310020
34 28.084742
35 28.064037
36 27.922324
37 27.401738
38 27.397581
39 27.232913
40 27.212659
41 27.166427
42 27.136206
43 27.133154
44 27.109843
45 27.108490
46 27.102432
47 27.088271
48 27.062764
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #85 of 111
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #85 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.784 0.384 0.956 +24.93 4.59 0 2 34.09/ 34.09
2 4 0.467 0.313 0.591 +23.56 4.19 11 2 32.19/ 32.19
3 9 0.605 0.116 0.095 +23.29 4.10 7 2 31.76/ 31.76
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.930120 2
2 23.560298 2
3 23.287929 2
$$
SET #5 of 32 TRIAL #86 of 111
-----------------------------
Search Euler = 108.0 13.8 120.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6874
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0388 (4.57)
Highest Score (Z-score): 33.6816 (4.52)
Lowest Score (Z-score): -8.84924 (-4.79)
Finding symmetry equivalents...
Done
1084 unique interpolated peaks in FTF
Storing points...
Done
1084 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.460 0.102 0.236 33.8178 4.55
2 0.460 0.102 0.237 33.8112 4.54
3 0.299 0.135 0.091 33.6366 4.51
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.817840
2 33.811218
3 33.636647
4 32.252593
5 32.067147
6 31.592717
7 31.241084
8 30.883069
9 30.751905
10 30.390168
11 30.384434
12 29.958426
13 29.368730
14 29.175660
15 28.756320
16 28.602846
17 28.359307
18 28.353343
19 28.336105
20 28.293292
21 28.083523
22 28.045248
23 27.910049
24 27.867903
25 27.823129
26 27.804281
27 27.791098
28 27.776231
29 27.756980
30 27.485298
31 27.367833
32 27.336041
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #86 of 111
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #86 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.460 0.102 0.236 +24.99 4.55 0 2 33.82/ 33.82
2 3 0.299 0.135 0.091 +24.80 4.51 5 1 33.64/ 33.64
3 4 0.248 0.143 0.204 +23.38 4.20 5 1 32.25/ 32.25
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.990869 2
2 24.798898 1
3 23.375344 1
$$
SET #5 of 32 TRIAL #87 of 111
-----------------------------
Search Euler = 268.8 109.9 119.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.064
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9792 (4.66)
Highest Score (Z-score): 33.9355 (4.50)
Lowest Score (Z-score): -4.75983 (-3.81)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.677 0.876 0.954 34.0567 4.52
2 0.678 0.878 0.955 33.9939 4.51
3 0.665 0.870 0.945 33.6755 4.44
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.056697
2 33.993875
3 33.675532
4 33.085764
5 33.066893
6 32.304840
7 32.047113
8 31.795089
9 31.776951
10 31.449208
11 30.641784
12 30.581892
13 30.522569
14 30.286289
15 30.284484
16 30.246412
17 29.855489
18 29.730904
19 29.566619
20 29.526134
21 29.337431
22 29.254354
23 29.136933
24 29.099525
25 29.099250
26 29.098432
27 29.090972
28 29.056990
29 28.656464
30 28.557078
31 28.356441
32 28.316711
33 28.279034
34 28.274407
35 27.944815
36 27.892139
37 27.884804
38 27.876001
39 27.868036
40 27.607593
41 27.556857
42 27.530102
43 27.508363
44 27.500702
45 27.323365
46 27.305234
47 27.295417
48 27.268891
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #87 of 111
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #87 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.690 0.034 0.098 +23.91 4.31 0 2 33.07/ 33.09
2 1 0.677 0.876 0.954 +23.78 4.52 4 3 34.06/ 34.06
3 7 0.662 0.104 0.936 +23.57 4.09 5 1 32.05/ 32.05
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.908723 2
2 23.780898 3
3 23.572027 1
$$
SET #5 of 32 TRIAL #88 of 111
-----------------------------
Search Euler = 61.1 111.8 327.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2081
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0211 (4.77)
Highest Score (Z-score): 31.5147 (4.09)
Lowest Score (Z-score): -6.92187 (-3.97)
Finding symmetry equivalents...
Done
893 unique interpolated peaks in FTF
Storing points...
Done
893 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.570 0.794 0.892 31.5978 4.11
2 0.561 0.865 0.921 30.6505 3.91
3 0.560 0.862 0.920 30.6299 3.90
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.597780
2 30.650487
3 30.629873
4 30.138977
5 30.042404
6 29.858679
7 29.851967
8 29.827609
9 29.656297
10 29.652573
11 29.227003
12 28.962559
13 28.370112
14 28.109171
15 28.085012
16 28.064814
17 27.802252
18 27.757474
19 27.749018
20 27.496938
21 27.371059
22 27.271920
23 27.198542
24 27.091374
25 26.984598
26 26.923923
27 26.899351
28 26.892054
29 26.887121
30 26.885047
31 26.783496
32 26.765311
33 26.709664
34 26.691359
35 26.613646
36 26.503308
37 26.403876
38 26.201926
39 26.191536
40 26.185725
41 26.182587
42 26.161181
43 26.141190
44 26.137597
45 26.104715
46 26.058257
47 26.043751
48 26.040642
49 25.978644
50 25.962071
51 25.930719
52 25.900458
53 25.877292
54 25.637509
55 25.620908
56 25.581554
57 25.554616
58 25.534263
59 25.533969
60 25.515328
61 25.509640
62 25.496290
63 25.348493
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #88 of 111
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #88 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.570 0.794 0.892 +21.90 4.11 0 1 31.60/ 31.60
2 3 0.560 0.862 0.920 +21.37 3.90 2 3 30.63/ 30.65
3 11 0.752 0.909 0.638 +20.93 3.61 8 1 29.23/ 29.23
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.895578 1
2 21.370368 3
3 20.932964 1
$$
SET #5 of 32 TRIAL #89 of 111
-----------------------------
Search Euler = 75.9 72.0 336.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5762
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1674 (4.81)
Highest Score (Z-score): 33.2068 (4.38)
Lowest Score (Z-score): -8.41977 (-4.28)
Finding symmetry equivalents...
Done
894 unique interpolated peaks in FTF
Storing points...
Done
894 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.404 0.820 0.514 33.3663 4.41
2 0.327 0.480 0.108 31.3005 3.98
3 0.327 0.481 0.108 31.2767 3.97
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.366300
2 31.300515
3 31.276709
4 30.715374
5 30.714920
6 30.408588
7 30.399530
8 30.396872
9 30.363422
10 30.289446
11 30.253669
12 29.318721
13 29.252956
14 29.016338
15 29.014724
16 28.913455
17 28.833773
18 28.808924
19 28.643101
20 28.492671
21 28.393293
22 28.348183
23 28.345526
24 28.235004
25 28.136712
26 27.926792
27 27.911484
28 27.876661
29 27.844157
30 27.627089
31 27.621262
32 27.607426
33 27.397464
34 27.383697
35 27.342673
36 27.339524
37 27.300838
38 27.217206
39 27.214965
40 27.194998
41 27.181893
42 27.174506
43 27.051244
44 26.979072
45 26.973914
46 26.958457
47 26.948961
48 26.878485
49 26.841470
50 26.794979
51 26.698303
52 26.675805
53 26.648665
54 26.646108
55 26.637221
56 26.634034
57 26.617607
58 26.616956
59 26.573685
60 26.552043
61 26.536197
62 26.498407
63 26.493086
64 26.479122
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #89 of 111
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #89 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.404 0.820 0.514 +22.99 4.41 0 1 33.37/ 33.37
2 3 0.327 0.481 0.108 +22.82 3.97 11 2 31.28/ 31.30
3 5 0.612 0.878 0.028 +22.53 3.86 14 2 30.71/ 30.72
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.990149 1
2 22.823671 2
3 22.529989 2
$$
SET #5 of 32 TRIAL #90 of 111
-----------------------------
Search Euler = 245.4 84.2 354.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7393
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2535 (4.78)
Highest Score (Z-score): 35.059 (4.77)
Lowest Score (Z-score): -8.0399 (-4.25)
Finding symmetry equivalents...
Done
838 unique interpolated peaks in FTF
Storing points...
Done
838 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.592 0.226 0.292 35.1966 4.80
2 0.581 0.015 0.978 32.8046 4.30
3 0.653 0.506 0.131 32.7142 4.28
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.196642
2 32.804593
3 32.714193
4 32.256662
5 32.008475
6 31.980517
7 30.364701
8 30.360992
9 29.892032
10 29.875071
11 29.841630
12 29.840307
13 29.733996
14 29.730629
15 29.650629
16 29.373555
17 28.991811
18 28.705530
19 28.551016
20 28.550486
21 28.476755
22 28.468570
23 28.442162
24 28.424496
25 27.930738
26 27.874248
27 27.836130
28 27.835992
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #90 of 111
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #90 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.592 0.226 0.292 +26.00 4.80 0 1 35.20/ 35.20
2 4 0.640 0.497 0.129 +23.69 4.18 8 3 32.26/ 32.71
3 2 0.581 0.015 0.978 +22.49 4.30 9 1 32.80/ 32.80
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.998662 1
2 23.687079 3
3 22.491363 1
$$
SET #5 of 32 TRIAL #91 of 111
-----------------------------
Search Euler = 138.5 7.9 258.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6886
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2088 (4.68)
Highest Score (Z-score): 31.5298 (4.13)
Lowest Score (Z-score): -6.02692 (-3.90)
Finding symmetry equivalents...
Done
916 unique interpolated peaks in FTF
Storing points...
Done
916 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.747 0.958 0.507 31.6214 4.15
2 0.414 0.229 0.083 31.1028 4.04
3 0.665 0.799 0.947 30.2360 3.85
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.621427
2 31.102784
3 30.235993
4 29.333662
5 28.861839
6 28.835917
7 28.768793
8 28.687104
9 28.685197
10 28.622521
11 28.355404
12 28.191939
13 28.168881
14 28.134642
15 28.105482
16 28.069421
17 28.059894
18 28.027916
19 28.020635
20 27.841215
21 27.831827
22 27.787930
23 27.684839
24 27.633736
25 27.608736
26 27.449323
27 27.445591
28 27.426780
29 27.211230
30 27.166125
31 27.131614
32 26.950367
33 26.925437
34 26.921087
35 26.906401
36 26.862254
37 26.846389
38 26.730104
39 26.728735
40 26.704005
41 26.645745
42 26.640027
43 26.634664
44 26.558079
45 26.537959
46 26.488549
47 26.427932
48 26.384018
49 26.323652
50 26.323363
51 26.317407
52 26.311700
53 26.281117
54 26.279195
55 26.273487
56 26.273381
57 26.223141
58 26.124367
59 26.078609
60 26.075104
61 26.074815
62 26.061759
63 26.034959
64 25.976750
65 25.968842
66 25.814487
67 25.770803
68 25.765089
69 25.747410
70 25.688824
71 25.662478
72 25.660090
73 25.659161
74 25.635918
75 25.616545
76 25.600403
77 25.557970
78 25.556775
79 25.527063
80 25.405048
81 25.404735
82 25.399503
83 25.390752
84 25.383700
85 25.375455
86 25.353534
87 25.352712
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #91 of 111
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #91 of 111
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.747 0.958 0.507 +23.17 4.15 0 1 31.62/ 31.62
2 2 0.414 0.229 0.083 +21.86 4.04 15 1 31.10/ 31.10
3 3 0.665 0.799 0.947 +21.77 3.85 13 1 30.24/ 30.24
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.170905 1
2 21.860564 1
3 21.771073 1
$$
SET #5 of 32 TRIAL #92 of 111
-----------------------------
Search Euler = 23.5 171.1 265.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2541
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1315 (4.76)
Highest Score (Z-score): 33.5533 (4.50)
Lowest Score (Z-score): -8.54169 (-4.34)
Finding symmetry equivalents...
Done
996 unique interpolated peaks in FTF
Storing points...
Done
996 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.816 0.916 0.985 33.6658 4.52
2 0.817 0.917 0.986 33.6410 4.52
3 0.531 0.919 0.959 31.8562 4.14
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.665798
2 33.640957
3 31.856228
4 31.807032
5 30.225559
6 30.216999
7 30.103656
8 30.099645
9 30.082826
10 29.384343
11 29.329056
12 29.129772
13 29.074785
14 29.038208
15 28.993847
16 28.965456
17 28.963554
18 28.586099
19 28.407501
20 28.160974
21 28.063753
22 28.059203
23 28.022696
24 27.803943
25 27.792708
26 27.753229
27 27.727367
28 27.650831
29 27.646929
30 27.300883
31 27.265234
32 27.261373
33 27.255241
34 27.179064
35 27.169246
36 27.064998
37 26.882240
38 26.879946
39 26.851222
40 26.841429
41 26.830045
42 26.769279
43 26.768554
44 26.757437
45 26.745735
46 26.724647
47 26.715259
48 26.714821
49 26.685684
50 26.683372
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #92 of 111
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #92 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.816 0.916 0.985 +24.73 4.52 0 2 33.67/ 33.67
2 11 0.604 0.121 0.105 +21.28 3.61 8 3 29.33/ 29.38
3 3 0.531 0.919 0.959 +20.72 4.14 6 2 31.86/ 31.86
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.732043 2
2 21.276333 3
3 20.720987 2
$$
SET #5 of 32 TRIAL #93 of 111
-----------------------------
Search Euler = 235.8 87.0 359.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8594
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6362 (4.87)
Highest Score (Z-score): 30.7314 (3.92)
Lowest Score (Z-score): -7.41643 (-3.91)
Finding symmetry equivalents...
Done
759 unique interpolated peaks in FTF
Storing points...
Done
759 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 90 sites over 67.5% of top
90 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.352 0.845 0.975 30.7954 3.94
2 0.350 0.844 0.975 30.7495 3.93
3 0.352 0.005 0.082 29.8344 3.74
#SITES = 90: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.795436
2 30.749500
3 29.834432
4 29.217901
5 29.186310
6 29.157282
7 29.028184
8 28.992573
9 28.963965
10 28.946122
11 28.742828
12 28.422699
13 28.299988
14 28.241085
15 28.237803
16 28.148756
17 28.129107
18 28.013010
19 27.891152
20 27.886131
21 27.838574
22 27.725148
23 27.674113
24 27.602293
25 27.441402
26 27.370771
27 27.360546
28 27.344120
29 27.343379
30 27.298641
31 27.257108
32 27.234151
33 27.232044
34 27.199067
35 27.177156
36 27.110037
37 27.017471
38 27.014029
39 26.963586
40 26.943901
41 26.850665
42 26.828040
43 26.807233
44 26.775478
45 26.749354
46 26.446159
47 26.348482
48 26.248141
49 26.209953
50 26.105059
51 25.867849
52 25.826979
53 25.742640
54 25.724161
55 25.700844
56 25.673943
57 25.652412
58 25.620868
59 25.588062
60 25.582784
61 25.476684
62 25.467546
63 25.338361
64 25.329717
65 25.325072
66 25.278470
67 25.182281
68 25.176965
69 25.154964
70 25.124581
71 25.065217
72 25.025956
73 25.012787
74 24.998314
75 24.969762
76 24.968154
77 24.925425
78 24.908255
79 24.883085
80 24.856553
81 24.832682
82 24.830631
83 24.830381
84 24.817157
85 24.793272
86 24.780141
87 24.756188
88 24.675258
89 24.670871
90 24.634977
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #93 of 111
0% 100%
|==| DONE
Top 90 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #93 of 111
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.352 0.845 0.975 +21.15 3.94 0 2 30.80/ 30.80
2 10 0.022 0.973 0.881 +20.86 3.56 9 2 28.95/ 28.96
3 6 0.648 0.191 0.716 +20.20 3.60 11 1 29.16/ 29.16
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.146268 2
2 20.858350 2
3 20.196809 1
$$
SET #5 of 32 TRIAL #94 of 111
-----------------------------
Search Euler = 113.2 171.3 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7266
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8157 (4.59)
Highest Score (Z-score): 32.0364 (4.19)
Lowest Score (Z-score): -6.78908 (-4.27)
Finding symmetry equivalents...
Done
1061 unique interpolated peaks in FTF
Storing points...
Done
1061 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.084 0.860 0.872 32.1218 4.21
2 0.085 0.861 0.872 32.0715 4.20
3 0.994 0.572 0.055 32.0630 4.19
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.121843
2 32.071524
3 32.062969
4 32.044655
5 31.276192
6 31.211273
7 30.927993
8 30.847764
9 30.772199
10 30.645058
11 29.702035
12 29.579872
13 29.427934
14 29.191475
15 29.182501
16 28.876338
17 28.865641
18 28.793161
19 28.782272
20 28.374732
21 28.365513
22 28.360021
23 28.331240
24 28.261957
25 28.255320
26 28.214336
27 28.035594
28 27.978266
29 27.962284
30 27.884509
31 27.818390
32 27.816961
33 27.697547
34 27.693473
35 27.617894
36 27.567983
37 27.565387
38 27.510752
39 27.487600
40 27.455113
41 27.314018
42 27.112025
43 27.104452
44 27.059427
45 26.915550
46 26.876251
47 26.873864
48 26.770304
49 26.734584
50 26.579695
51 26.418653
52 26.361700
53 26.357568
54 26.340326
55 26.328704
56 26.323661
57 26.272041
58 26.237025
59 26.231556
60 26.214426
61 26.194439
62 26.147924
63 26.110636
64 26.088264
65 26.079044
66 26.075968
67 26.072162
68 26.011677
69 25.998183
70 25.929272
71 25.927832
72 25.877163
73 25.872295
74 25.859526
75 25.858782
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #94 of 111
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #94 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.994 0.571 0.055 +22.47 4.19 0 2 32.04/ 32.06
2 1 0.084 0.860 0.872 +22.07 4.21 8 2 32.12/ 32.12
3 6 0.069 0.759 0.819 +21.60 4.01 8 3 31.21/ 31.28
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.468087 2
2 22.065445 2
3 21.602046 3
$$
SET #5 of 32 TRIAL #95 of 111
-----------------------------
Search Euler = 242.5 80.3 357.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8307
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0775 (4.77)
Highest Score (Z-score): 33.4097 (4.47)
Lowest Score (Z-score): -9.95808 (-4.62)
Finding symmetry equivalents...
Done
880 unique interpolated peaks in FTF
Storing points...
Done
880 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.597 0.229 0.295 33.4701 4.48
2 0.342 0.847 0.987 31.3461 4.04
3 0.343 0.847 0.987 31.3024 4.03
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.470054
2 31.346084
3 31.302445
4 31.022355
5 31.018225
6 30.949454
7 30.931332
8 30.391684
9 29.582275
10 29.453908
11 29.424319
12 29.246010
13 29.004636
14 28.937869
15 28.810152
16 28.535486
17 28.522809
18 28.377479
19 28.240476
20 28.225978
21 28.163080
22 28.153670
23 28.138062
24 28.075478
25 27.966151
26 27.862650
27 27.828096
28 27.806980
29 27.598956
30 27.464198
31 27.432950
32 27.319961
33 27.293516
34 27.285574
35 27.257303
36 27.183488
37 27.167316
38 27.138608
39 27.019515
40 27.017534
41 26.898808
42 26.895155
43 26.869256
44 26.866439
45 26.800600
46 26.739569
47 26.728455
48 26.716272
49 26.700712
50 26.636134
51 26.519586
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #95 of 111
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #95 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.597 0.229 0.295 +24.59 4.48 0 1 33.47/ 33.47
2 3 0.343 0.847 0.987 +22.05 4.03 9 2 31.30/ 31.35
3 7 0.237 0.556 0.171 +21.72 3.95 12 1 30.93/ 30.93
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.592019 1
2 22.051213 2
3 21.721110 1
$$
SET #5 of 32 TRIAL #96 of 111
-----------------------------
Search Euler = 182.6 167.7 246.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7771
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2619 (4.70)
Highest Score (Z-score): 31.01 (3.99)
Lowest Score (Z-score): -5.47049 (-3.78)
Finding symmetry equivalents...
Done
1228 unique interpolated peaks in FTF
Storing points...
Done
1228 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 118 sites over 67.5% of top
118 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.365 0.065 0.113 31.1052 4.01
2 0.817 0.548 0.491 30.5003 3.88
3 0.817 0.548 0.491 30.4738 3.88
#SITES = 118: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.105157
2 30.500260
3 30.473769
4 30.429538
5 30.258103
6 30.155230
7 30.128973
8 30.062239
9 29.871519
10 29.818576
11 29.720107
12 29.682802
13 29.610993
14 29.576530
15 29.442222
16 29.415874
17 29.398937
18 29.343453
19 29.255905
20 29.218066
21 29.132426
22 29.089078
23 28.898818
24 28.853495
25 28.820200
26 28.807530
27 28.758439
28 28.619400
29 28.552182
30 28.546130
31 28.448946
32 28.414337
33 28.274869
34 28.257882
35 27.944142
36 27.874924
37 27.846349
38 27.821817
39 27.688482
40 27.557714
41 27.489282
42 27.393344
43 27.354753
44 27.343665
45 27.333648
46 27.303144
47 27.290513
48 27.098879
49 27.078070
50 27.074861
51 27.042770
52 27.038046
53 26.980032
54 26.961675
55 26.941522
56 26.938516
57 26.830561
58 26.825209
59 26.745667
60 26.566034
61 26.557459
62 26.382831
63 26.366462
64 26.348075
65 26.301734
66 26.289536
67 26.262364
68 26.261246
69 26.259757
70 26.258411
71 26.249269
72 26.220298
73 26.175219
74 26.144389
75 26.143396
76 26.111284
77 26.092675
78 26.022188
79 26.017962
80 25.955637
81 25.913563
82 25.862753
83 25.836370
84 25.834544
85 25.717278
86 25.713640
87 25.711027
88 25.657935
89 25.640635
90 25.629797
91 25.549564
92 25.490037
93 25.480943
94 25.463027
95 25.448777
96 25.432289
97 25.401985
98 25.321660
99 25.297625
100 25.275628
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #96 of 111
0% 100%
|==| DONE
Top 118 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #96 of 111
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.571 0.601 0.559 +22.26 3.87 0 2 30.43/ 30.43
2 7 0.960 0.120 0.541 +22.04 3.80 10 2 30.13/ 30.16
3 5 0.806 0.013 0.206 +21.74 3.83 14 3 30.26/ 30.26
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.263621 2
2 22.041297 2
3 21.739013 3
$$
SET #5 of 32 TRIAL #97 of 111
-----------------------------
Search Euler = 196.2 173.0 240.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7893
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9265 (4.62)
Highest Score (Z-score): 31.1497 (3.94)
Lowest Score (Z-score): -4.01488 (-3.66)
Finding symmetry equivalents...
Done
1156 unique interpolated peaks in FTF
Storing points...
Done
1156 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 103 sites over 67.5% of top
103 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.471 0.973 0.158 31.2669 3.97
2 0.954 0.917 0.419 31.0994 3.93
3 0.558 0.420 0.416 30.7794 3.86
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.266879
2 31.099401
3 30.779413
4 30.090124
5 30.024775
6 29.934161
7 29.917323
8 29.039237
9 29.034458
10 28.966430
11 28.822141
12 28.682597
13 28.679169
14 28.648577
15 28.631165
16 28.621509
17 28.555823
18 28.524862
19 28.470762
20 28.410953
21 28.408046
22 28.356788
23 28.246572
24 28.226572
25 28.215977
26 28.179870
27 28.174605
28 28.108164
29 28.021133
30 27.976395
31 27.836110
32 27.753077
33 27.743254
34 27.702021
35 27.695972
36 27.684687
37 27.638298
38 27.629101
39 27.586254
40 27.577038
41 27.499954
42 27.466032
43 27.457729
44 27.332282
45 27.297932
46 27.281280
47 27.273659
48 27.083641
49 27.077109
50 27.049833
51 27.025803
52 26.912539
53 26.910541
54 26.900085
55 26.896375
56 26.893607
57 26.885692
58 26.878084
59 26.867875
60 26.858164
61 26.830881
62 26.816656
63 26.710179
64 26.684000
65 26.661562
66 26.641386
67 26.612468
68 26.579133
69 26.574272
70 26.558281
71 26.552826
72 26.542262
73 26.464316
74 26.463271
75 26.435935
76 26.407060
77 26.304697
78 26.233936
79 26.200890
80 26.173286
81 26.164222
82 26.162330
83 26.140908
84 26.139818
85 26.097087
86 25.988460
87 25.985318
88 25.972018
89 25.949046
90 25.947241
91 25.934925
92 25.875995
93 25.579326
94 25.569755
95 25.522234
96 25.475972
97 25.469636
98 25.452952
99 25.448264
100 25.435094
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #97 of 111
0% 100%
|==| DONE
Top 103 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #97 of 111
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.471 0.973 0.158 +22.14 3.97 0 1 31.27/ 31.27
2 7 0.474 0.563 0.022 +21.54 3.67 9 1 29.92/ 29.92
3 3 0.558 0.420 0.416 +20.53 3.86 10 1 30.78/ 30.78
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.144141 1
2 21.541446 1
3 20.532076 1
$$
SET #5 of 32 TRIAL #98 of 111
-----------------------------
Search Euler = 240.6 85.6 356.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1056
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0943 (4.76)
Highest Score (Z-score): 32.5458 (4.29)
Lowest Score (Z-score): -6.65652 (-3.94)
Finding symmetry equivalents...
Done
799 unique interpolated peaks in FTF
Storing points...
Done
799 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.347 0.850 0.982 32.6733 4.32
2 0.347 0.850 0.982 32.6260 4.31
3 0.652 0.510 0.129 31.9009 4.16
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.673335
2 32.626006
3 31.900907
4 31.333690
5 31.300320
6 30.707108
7 30.023570
8 30.013606
9 29.631212
10 29.452508
11 29.278051
12 29.198611
13 28.906679
14 28.827112
15 28.825403
16 28.814181
17 28.807482
18 28.779464
19 28.265725
20 28.264043
21 27.913225
22 27.776085
23 27.730801
24 27.511616
25 27.504452
26 27.496476
27 27.430344
28 27.418166
29 27.357264
30 27.270848
31 27.240790
32 27.239425
33 27.197095
34 27.163620
35 27.143030
36 27.101706
37 27.007423
38 26.998942
39 26.994762
40 26.835709
41 26.814853
42 26.794827
43 26.646187
44 26.602577
45 26.601309
46 26.502652
47 26.493529
48 26.468919
49 26.359390
50 26.325518
51 26.300208
52 26.286898
53 26.175900
54 26.146199
55 26.058947
56 25.996518
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #98 of 111
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #98 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.652 0.510 0.129 +22.99 4.16 0 1 31.90/ 31.90
2 2 0.347 0.850 0.982 +22.98 4.31 11 2 32.63/ 32.67
3 4 0.587 0.227 0.289 +22.29 4.04 8 3 31.33/ 31.33
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.993616 1
2 22.983156 2
3 22.293579 3
$$
SET #5 of 32 TRIAL #99 of 111
-----------------------------
Search Euler = 133.0 28.2 114.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9709
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0603 (4.60)
Highest Score (Z-score): 31.0493 (4.12)
Lowest Score (Z-score): -7.84561 (-4.32)
Finding symmetry equivalents...
Done
1049 unique interpolated peaks in FTF
Storing points...
Done
1049 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 88 sites over 67.5% of top
88 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.405 0.078 0.199 31.0560 4.13
2 0.405 0.077 0.199 31.0493 4.12
3 0.416 0.089 0.199 30.5897 4.03
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.055969
2 31.049321
3 30.589706
4 30.093676
5 30.079712
6 29.220003
7 29.208330
8 28.699621
9 28.695429
10 28.403153
11 28.183402
12 28.167427
13 27.758507
14 27.751542
15 27.735044
16 27.730958
17 27.711851
18 27.671384
19 27.652427
20 27.470650
21 27.463978
22 27.438367
23 27.249896
24 27.227570
25 27.099130
26 27.066359
27 27.056173
28 27.036738
29 27.013782
30 26.888199
31 26.886777
32 26.790733
33 26.753602
34 26.723024
35 26.701604
36 26.695797
37 26.631314
38 26.518198
39 26.491009
40 26.346657
41 26.320314
42 26.318025
43 26.284705
44 26.259740
45 26.133246
46 26.077084
47 26.032828
48 26.003416
49 25.963507
50 25.944749
51 25.931908
52 25.778856
53 25.773983
54 25.690433
55 25.619557
56 25.606521
57 25.601106
58 25.559049
59 25.484152
60 25.441253
61 25.388216
62 25.371735
63 25.355348
64 25.349697
65 25.348989
66 25.347600
67 25.342844
68 25.325196
69 25.323013
70 25.289321
71 25.280870
72 25.261495
73 25.250753
74 25.242840
75 25.216315
76 25.198372
77 25.144567
78 25.122372
79 25.109304
80 25.068767
81 25.056584
82 25.015940
83 24.989593
84 24.957564
85 24.957215
86 24.926569
87 24.906494
88 24.892739
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #99 of 111
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #99 of 111
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.405 0.077 0.199 +21.88 4.12 0 3 31.05/ 31.06
2 5 0.004 0.116 0.529 +21.46 3.91 13 2 30.08/ 30.09
3 9 0.680 0.044 0.687 +20.18 3.61 14 3 28.70/ 28.70
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.881570 3
2 21.459118 2
3 20.179539 3
$$
SET #5 of 32 TRIAL #100 of 111
------------------------------
Search Euler = 94.4 130.7 133.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.7464
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6912 (4.71)
Highest Score (Z-score): 36.2228 (5.20)
Lowest Score (Z-score): -6.94912 (-3.95)
Finding symmetry equivalents...
Done
1039 unique interpolated peaks in FTF
Storing points...
Done
1039 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.399 0.954 0.924 36.3866 5.24
2 0.094 0.073 0.856 33.1985 4.56
3 0.092 0.072 0.856 33.1604 4.55
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.386586
2 33.198521
3 33.160360
4 33.053699
5 32.733021
6 30.802501
7 30.656329
8 30.617333
9 29.657859
10 29.175100
11 29.157695
12 29.111018
13 29.084762
14 29.079928
15 29.036063
16 28.566672
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #100 of 111
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #100 of 111
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.399 0.954 0.924 +26.67 5.24 0 1 36.39/ 36.39
2 4 0.697 0.835 0.019 +24.01 4.53 8 1 33.05/ 33.05
3 2 0.094 0.073 0.856 +23.63 4.56 8 3 33.20/ 33.20
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.668860 1
2 24.005790 1
3 23.628882 3
$$
SET #5 of 32 TRIAL #101 of 111
------------------------------
Search Euler = 112.0 33.5 120.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.8409
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1531 (4.53)
Highest Score (Z-score): 31.1515 (4.19)
Lowest Score (Z-score): -4.94186 (-3.77)
Finding symmetry equivalents...
Done
998 unique interpolated peaks in FTF
Storing points...
Done
998 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.424 0.080 0.188 31.1777 4.20
2 0.423 0.080 0.188 31.1627 4.20
3 0.425 0.072 0.180 30.8305 4.12
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.177669
2 31.162721
3 30.830462
4 29.994156
5 29.970705
6 29.490468
7 29.485787
8 29.477379
9 29.221582
10 28.819446
11 28.807169
12 28.479797
13 28.307335
14 28.256660
15 28.238363
16 28.236740
17 28.059908
18 27.785458
19 27.435090
20 27.431873
21 27.333382
22 27.323058
23 27.302348
24 27.273300
25 27.264311
26 27.193004
27 27.130926
28 27.127778
29 27.070091
30 27.018582
31 26.956174
32 26.640841
33 26.612983
34 26.594005
35 26.573822
36 26.399801
37 26.313394
38 26.306526
39 26.282333
40 26.215095
41 26.126657
42 26.110426
43 26.012847
44 25.824223
45 25.820779
46 25.803691
47 25.802568
48 25.783643
49 25.781908
50 25.781867
51 25.768275
52 25.742352
53 25.735153
54 25.735091
55 25.725692
56 25.567845
57 25.509302
58 25.500706
59 25.408091
60 25.358344
61 25.342445
62 25.252454
63 25.133715
64 25.119218
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #101 of 111
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #101 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.424 0.080 0.188 +22.61 4.20 0 3 31.18/ 31.18
2 4 0.493 0.295 0.941 +22.19 3.94 9 3 29.99/ 29.99
3 9 0.767 0.608 0.024 +21.47 3.77 12 1 29.22/ 29.22
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.609475 3
2 22.190117 3
3 21.471221 1
$$
SET #5 of 32 TRIAL #102 of 111
------------------------------
Search Euler = 198.4 122.6 24.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1333
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2258 (4.45)
Highest Score (Z-score): 33.4183 (4.76)
Lowest Score (Z-score): -6.40105 (-4.18)
Finding symmetry equivalents...
Done
1084 unique interpolated peaks in FTF
Storing points...
Done
1084 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.747 0.359 0.032 33.4618 4.77
2 0.274 0.064 0.918 30.9346 4.20
3 0.272 0.061 0.917 30.8947 4.19
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.461843
2 30.934594
3 30.894654
4 30.560717
5 30.091208
6 29.943803
7 29.115484
8 28.808281
9 28.802952
10 28.597808
11 28.573129
12 28.537045
13 28.500288
14 28.473331
15 28.424991
16 28.404462
17 28.281627
18 28.261885
19 28.064253
20 27.896710
21 27.700230
22 27.696019
23 27.572442
24 27.437740
25 27.423371
26 27.352787
27 27.150390
28 27.038884
29 27.026703
30 26.924515
31 26.867616
32 26.845735
33 26.843383
34 26.824138
35 26.786919
36 26.727422
37 26.713931
38 26.703252
39 26.612049
40 26.603717
41 26.588663
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #102 of 111
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #102 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.747 0.359 0.032 +25.71 4.77 0 1 33.46/ 33.46
2 5 0.873 0.161 0.887 +22.05 4.01 7 1 30.09/ 30.09
3 2 0.274 0.064 0.918 +22.04 4.20 8 7 30.93/ 30.93
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.708699 1
2 22.052865 1
3 22.043268 7
$$
SET #5 of 32 TRIAL #103 of 111
------------------------------
Search Euler = 175.3 172.7 44.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4617
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3165 (4.75)
Highest Score (Z-score): 33.9147 (4.76)
Lowest Score (Z-score): -9.74094 (-4.43)
Finding symmetry equivalents...
Done
1010 unique interpolated peaks in FTF
Storing points...
Done
1010 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.770 0.931 0.921 34.0399 4.78
2 0.500 0.301 0.991 33.0932 4.58
3 0.059 0.752 0.807 31.7121 4.29
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.039948
2 33.093216
3 31.712150
4 31.675637
5 31.298118
6 30.660071
7 30.655526
8 30.016564
9 29.951201
10 29.638149
11 29.591789
12 29.001861
13 28.509882
14 28.180455
15 28.161188
16 28.042189
17 27.963424
18 27.801210
19 27.486488
20 27.446320
21 27.394489
22 27.390436
23 27.390171
24 27.376525
25 27.375684
26 27.356633
27 27.256254
28 27.178329
29 27.132849
30 27.106024
31 27.094347
32 26.982339
33 26.953718
34 26.941982
35 26.871562
36 26.849222
37 26.836461
38 26.798952
39 26.740728
40 26.719645
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #103 of 111
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #103 of 111
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.770 0.931 0.921 +24.82 4.78 0 1 34.04/ 34.04
2 2 0.500 0.301 0.991 +24.75 4.58 12 1 33.09/ 33.09
3 5 0.478 0.349 0.004 +22.96 4.21 11 1 31.30/ 31.30
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.820262 1
2 24.749004 1
3 22.963606 1
$$
SET #5 of 32 TRIAL #104 of 111
------------------------------
Search Euler = 249.7 75.2 341.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8041
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.556 (4.65)
Highest Score (Z-score): 33.7818 (4.78)
Lowest Score (Z-score): -9.78402 (-4.59)
Finding symmetry equivalents...
Done
986 unique interpolated peaks in FTF
Storing points...
Done
986 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.623 0.232 0.286 33.8597 4.80
2 0.623 0.233 0.286 33.8531 4.80
3 0.816 0.354 0.020 30.6216 4.10
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.859682
2 33.853083
3 30.621616
4 30.507782
5 29.818310
6 29.801682
7 28.757687
8 28.690568
9 28.524995
10 28.498070
11 28.491781
12 28.360869
13 28.179515
14 27.988855
15 27.950607
16 27.836065
17 27.680477
18 27.535023
19 27.517802
20 27.452640
21 27.424720
22 27.390986
23 27.382702
24 27.133067
25 27.110329
26 27.084383
27 26.935708
28 26.917597
29 26.825290
30 26.688333
31 26.641069
32 26.637747
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #104 of 111
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #104 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.623 0.233 0.286 +25.00 4.80 0 2 33.85/ 33.86
2 5 0.339 0.028 0.036 +22.42 3.93 7 2 29.82/ 29.82
3 4 0.805 0.885 0.045 +22.08 4.08 11 1 30.51/ 30.51
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.003936 2
2 22.416450 2
3 22.082488 1
$$
SET #5 of 32 TRIAL #105 of 111
------------------------------
Search Euler = 197.1 121.2 19.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.901
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1147 (4.48)
Highest Score (Z-score): 32.1371 (4.47)
Lowest Score (Z-score): -6.11682 (-4.07)
Finding symmetry equivalents...
Done
1122 unique interpolated peaks in FTF
Storing points...
Done
1122 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.747 0.354 0.032 32.4080 4.53
2 0.747 0.354 0.032 32.3753 4.52
3 0.870 0.166 0.885 31.5895 4.35
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.407951
2 32.375306
3 31.589545
4 31.298477
5 30.735846
6 29.561246
7 29.536781
8 29.261110
9 29.256003
10 29.009810
11 28.892248
12 28.853767
13 28.722848
14 28.714191
15 28.491695
16 28.433652
17 28.417333
18 28.413696
19 28.412634
20 28.391742
21 28.383355
22 28.272132
23 28.128893
24 28.113545
25 28.093020
26 27.996448
27 27.985234
28 27.937654
29 27.933871
30 27.920579
31 27.890464
32 27.872922
33 27.851660
34 27.832317
35 27.598664
36 27.480646
37 27.328514
38 27.322825
39 27.309949
40 27.121954
41 26.849918
42 26.837749
43 26.830164
44 26.829965
45 26.752941
46 26.715974
47 26.712162
48 26.704081
49 26.646072
50 26.631343
51 26.600645
52 26.482891
53 26.137239
54 26.100996
55 26.092755
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #105 of 111
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #105 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.747 0.354 0.032 +24.26 4.52 0 2 32.38/ 32.41
2 3 0.870 0.166 0.885 +23.31 4.35 7 1 31.59/ 31.59
3 4 0.263 0.058 0.913 +22.55 4.28 9 2 31.30/ 31.30
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.263707 2
2 23.313126 1
3 22.550842 2
$$
SET #5 of 32 TRIAL #106 of 111
------------------------------
Search Euler = 287.7 94.8 158.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1431
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4312 (4.67)
Highest Score (Z-score): 30.3698 (4.05)
Lowest Score (Z-score): -7.49811 (-4.05)
Finding symmetry equivalents...
Done
1140 unique interpolated peaks in FTF
Storing points...
Done
1140 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 93 sites over 67.5% of top
93 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.906 0.539 0.103 30.3834 4.06
2 0.905 0.537 0.103 30.3557 4.05
3 0.996 0.430 0.656 30.0991 3.99
#SITES = 93: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.383363
2 30.355656
3 30.099052
4 29.924203
5 29.283686
6 28.850795
7 28.812656
8 28.799030
9 28.739114
10 28.395133
11 27.992565
12 27.870059
13 27.655819
14 27.608521
15 27.435862
16 27.418510
17 27.402747
18 27.386417
19 27.374261
20 27.176154
21 27.160725
22 27.046440
23 26.998472
24 26.877336
25 26.707202
26 26.677040
27 26.661801
28 26.643612
29 26.599740
30 26.587018
31 26.515993
32 26.454187
33 26.445001
34 26.416095
35 26.142368
36 26.140408
37 26.111296
38 26.071650
39 26.044262
40 26.003820
41 25.868057
42 25.801385
43 25.717825
44 25.658232
45 25.632482
46 25.630406
47 25.625479
48 25.616998
49 25.605807
50 25.545236
51 25.383448
52 25.367588
53 25.302445
54 25.274844
55 25.261482
56 25.211914
57 25.173358
58 25.126432
59 25.116906
60 25.111267
61 25.110979
62 25.099843
63 25.078346
64 25.057442
65 24.951908
66 24.932081
67 24.918843
68 24.915376
69 24.913912
70 24.872700
71 24.828790
72 24.785735
73 24.752257
74 24.709601
75 24.663250
76 24.645871
77 24.644286
78 24.632181
79 24.591549
80 24.543482
81 24.511133
82 24.481195
83 24.465732
84 24.465095
85 24.451850
86 24.421052
87 24.382580
88 24.349107
89 24.346298
90 24.340847
91 24.327698
92 24.295769
93 24.260795
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #106 of 111
0% 100%
|==| DONE
Top 93 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #106 of 111
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.906 0.539 0.103 +21.59 4.06 0 4 30.38/ 30.38
2 3 0.996 0.430 0.656 +21.06 3.99 12 1 30.10/ 30.10
3 8 0.656 0.947 0.490 +19.83 3.72 15 3 28.80/ 28.81
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.590869 4
2 21.063874 1
3 19.834136 3
$$
SET #5 of 32 TRIAL #107 of 111
------------------------------
Search Euler = 234.1 89.2 353.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9547
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.165 (4.87)
Highest Score (Z-score): 31.7371 (4.23)
Lowest Score (Z-score): -9.01246 (-4.14)
Finding symmetry equivalents...
Done
860 unique interpolated peaks in FTF
Storing points...
Done
860 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.345 0.004 0.079 31.7436 4.23
2 0.355 0.014 0.088 31.3294 4.14
3 0.645 0.201 0.717 30.4633 3.96
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.743578
2 31.329426
3 30.463339
4 30.447274
5 30.208426
6 29.860016
7 29.859449
8 29.763075
9 29.210339
10 28.771675
11 28.289996
12 28.196515
13 28.163668
14 28.070787
15 28.061158
16 28.036377
17 27.943986
18 27.827651
19 27.755544
20 27.547097
21 27.381004
22 26.916151
23 26.904169
24 26.818509
25 26.636709
26 26.625013
27 26.559644
28 26.554991
29 26.541508
30 26.538980
31 26.241601
32 26.123076
33 26.065921
34 26.007876
35 25.974693
36 25.840741
37 25.840210
38 25.838792
39 25.834674
40 25.822527
41 25.822398
42 25.816582
43 25.815720
44 25.791205
45 25.755308
46 25.659478
47 25.654190
48 25.483630
49 25.482352
50 25.461923
51 25.439928
52 25.419001
53 25.406840
54 25.157104
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #107 of 111
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #107 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.645 0.201 0.717 +21.77 3.96 0 2 30.45/ 30.46
2 2 0.355 0.014 0.088 +21.10 4.14 13 2 31.33/ 31.74
3 5 0.337 0.843 0.970 +20.16 3.91 11 1 30.21/ 30.21
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.769563 2
2 21.104665 2
3 20.159617 1
$$
SET #5 of 32 TRIAL #108 of 111
------------------------------
Search Euler = 209.0 104.3 13.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1254
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7606 (4.62)
Highest Score (Z-score): 33.8335 (4.78)
Lowest Score (Z-score): -7.90805 (-4.26)
Finding symmetry equivalents...
Done
1035 unique interpolated peaks in FTF
Storing points...
Done
1035 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.847 0.017 0.079 33.9498 4.81
2 0.867 0.870 0.433 29.9525 3.94
3 0.866 0.869 0.433 29.9435 3.94
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.949827
2 29.952463
3 29.943549
4 29.802485
5 29.623126
6 29.590417
7 29.343849
8 29.045057
9 29.040540
10 28.948085
11 28.843318
12 28.503973
13 28.122504
14 28.116609
15 27.912213
16 27.811398
17 27.796248
18 27.763743
19 27.722398
20 27.665300
21 27.518954
22 27.350667
23 26.900342
24 26.850101
25 26.768931
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #108 of 111
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #108 of 111
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.847 0.017 0.079 +25.49 4.81 0 1 33.95/ 33.95
2 4 0.616 0.260 0.225 +21.08 3.91 9 1 29.80/ 29.80
3 7 0.121 0.263 0.869 +20.91 3.81 9 1 29.34/ 29.34
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.487566 1
2 21.082397 1
3 20.909417 1
$$
SET #5 of 32 TRIAL #109 of 111
------------------------------
Search Euler = 66.0 111.2 326.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9943
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4016 (4.68)
Highest Score (Z-score): 29.7842 (3.93)
Lowest Score (Z-score): -5.44757 (-3.60)
Finding symmetry equivalents...
Done
889 unique interpolated peaks in FTF
Storing points...
Done
889 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.576 0.812 0.897 29.8975 3.95
2 0.594 0.498 0.089 29.5071 3.87
3 0.056 0.037 0.617 29.4239 3.85
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.897548
2 29.507137
3 29.423922
4 29.125048
5 29.109441
6 28.983043
7 28.959269
8 28.908837
9 28.832224
10 28.705073
11 28.438707
12 28.405655
13 28.345575
14 28.250380
15 28.246413
16 28.227970
17 28.140303
18 28.132716
19 27.866779
20 27.810604
21 27.267220
22 27.044943
23 26.989365
24 26.979288
25 26.685791
26 26.665843
27 26.631003
28 26.427764
29 26.327712
30 26.276334
31 26.135148
32 26.070059
33 26.066815
34 26.054473
35 26.019372
36 25.989936
37 25.757257
38 25.753503
39 25.709755
40 25.695714
41 25.694172
42 25.640095
43 25.627456
44 25.593336
45 25.592183
46 25.460898
47 25.459892
48 25.435287
49 25.412045
50 25.401332
51 25.362714
52 25.317790
53 25.307724
54 25.264860
55 25.253655
56 25.233658
57 25.097579
58 25.077265
59 25.059773
60 25.056362
61 25.047820
62 25.045500
63 24.916737
64 24.870860
65 24.833104
66 24.832231
67 24.810113
68 24.753037
69 24.682231
70 24.677655
71 24.433975
72 24.406975
73 24.390765
74 24.225881
75 24.086093
76 24.043249
77 24.002949
78 23.994997
79 23.962961
80 23.946801
81 23.940014
82 23.914538
83 23.909575
84 23.901675
85 23.895439
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #109 of 111
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #109 of 111
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.576 0.812 0.897 +20.42 3.95 0 1 29.90/ 29.90
2 2 0.594 0.498 0.089 +20.01 3.87 9 1 29.51/ 29.51
3 7 0.390 0.299 0.793 +19.94 3.75 9 1 28.96/ 28.96
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.424091 1
2 20.010578 1
3 19.935089 1
$$
SET #5 of 32 TRIAL #110 of 111
------------------------------
Search Euler = 210.8 101.3 19.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2298
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0285 (4.55)
Highest Score (Z-score): 31.5609 (4.29)
Lowest Score (Z-score): -7.86049 (-4.37)
Finding symmetry equivalents...
Done
1018 unique interpolated peaks in FTF
Storing points...
Done
1018 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.840 0.008 0.068 31.6566 4.31
2 0.847 0.021 0.074 31.4548 4.27
3 0.130 0.118 0.876 31.0061 4.17
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.656608
2 31.454750
3 31.006079
4 30.994920
5 30.563503
6 30.543679
7 30.243146
8 30.026052
9 30.004058
10 29.971398
11 29.625004
12 29.168412
13 29.158663
14 29.128286
15 27.769799
16 27.673928
17 27.669392
18 27.607583
19 27.581652
20 27.097996
21 27.067632
22 26.991756
23 26.986634
24 26.890119
25 26.880517
26 26.696588
27 26.440941
28 26.365531
29 26.346631
30 26.340720
31 26.312714
32 26.267648
33 26.144477
34 26.135124
35 26.001409
36 25.984674
37 25.983122
38 25.940030
39 25.704560
40 25.695809
41 25.663814
42 25.660594
43 25.650358
44 25.477082
45 25.473353
46 25.467496
47 25.448776
48 25.413869
49 25.360592
50 25.356005
51 25.353758
52 25.348294
53 25.329734
54 25.282736
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #110 of 111
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #110 of 111
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.840 0.008 0.068 +23.44 4.31 0 2 31.66/ 31.66
2 9 0.320 0.611 0.106 +21.57 3.95 10 2 30.00/ 30.03
3 3 0.130 0.118 0.876 +21.57 4.17 8 4 31.01/ 31.01
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.436754 2
2 21.569488 2
3 21.565046 4
$$
SET #5 of 32 TRIAL #111 of 111
------------------------------
Search Euler = 67.4 78.7 354.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=10
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 98.8 69.7 134.8 FRAC -0.01 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.54442
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9657
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2262 (4.56)
Highest Score (Z-score): 31.9576 (4.33)
Lowest Score (Z-score): -5.77898 (-3.95)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.298 0.176 0.904 32.1016 4.36
2 0.298 0.175 0.904 32.0965 4.36
3 0.647 0.117 0.053 30.9083 4.10
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.101565
2 32.096514
3 30.908250
4 30.883312
5 30.550960
6 30.353258
7 30.284126
8 30.124118
9 29.653695
10 29.622758
11 29.445044
12 29.325514
13 29.291522
14 29.172123
15 29.162194
16 29.027917
17 28.983439
18 28.969791
19 28.903151
20 28.859552
21 28.844973
22 28.710899
23 28.574364
24 28.562904
25 28.547905
26 28.265861
27 28.257463
28 28.158000
29 28.145192
30 28.141273
31 28.136358
32 28.121431
33 28.059937
34 28.004981
35 27.816767
36 27.814018
37 27.794983
38 27.767042
39 27.741784
40 27.708193
41 27.652938
42 27.626062
43 27.611512
44 27.406723
45 27.356220
46 27.323475
47 27.314718
48 27.273404
49 27.205414
50 27.204264
51 27.200035
52 26.952531
53 26.946926
54 26.834965
55 26.806124
56 26.768105
57 26.552015
58 26.532633
59 26.471371
60 26.323255
61 26.294498
62 26.278621
63 26.216888
64 26.212424
65 26.190459
66 26.185711
67 26.014625
68 25.959149
69 25.948758
70 25.933171
71 25.775387
72 25.757932
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #5 of 32 TRIAL #111 of 111
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #5 of 32 TRIAL #111 of 111
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.298 0.176 0.904 +23.59 4.36 0 2 32.10/ 32.10
2 4 0.647 0.116 0.053 +21.87 4.09 9 3 30.88/ 30.91
3 13 0.085 0.081 0.040 +21.49 3.74 6 3 29.29/ 29.33
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.588535 2
2 21.874225 3
3 21.488690 3
$$
-----------------------------
TRANSLATION FUNCTION #6 OF 32
-----------------------------
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Set #6: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
This TF set has 121 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 91.9 110.2 136.6 autoMR
3 272.3 113.4 140.5 autoMR
4 269.9 71.6 319.6 autoMR
5 319.7 14.8 102.0 autoMR
6 291.4 10.5 120.2 autoMR
7 332.7 8.4 79.3 autoMR
8 90.9 107.3 140.7 autoMR
9 89.0 67.2 321.7 autoMR
10 272.4 115.1 146.5 autoMR
11 294.5 14.5 120.8 autoMR
12 273.0 114.5 130.3 autoMR
13 268.2 66.7 321.1 autoMR
14 89.9 104.7 127.6 autoMR
15 87.3 80.5 137.5 autoMR
16 202.1 172.1 256.5 autoMR
17 91.7 61.9 322.9 autoMR
18 92.7 113.1 132.4 autoMR
19 81.2 71.9 328.2 autoMR
20 273.7 14.7 139.8 autoMR
21 93.9 69.4 316.4 autoMR
22 86.0 73.9 322.8 autoMR
23 341.4 14.4 78.6 autoMR
24 303.2 17.1 120.3 autoMR
25 90.8 117.9 142.8 autoMR
26 83.5 67.0 329.8 autoMR
27 345.0 2.4 63.7 autoMR
28 192.8 2.4 46.8 autoMR
29 199.7 172.7 248.8 autoMR
30 214.8 8.0 25.9 autoMR
31 100.4 66.8 131.8 autoMR
32 44.3 163.9 284.2 autoMR
33 273.4 117.3 125.9 autoMR
34 41.4 169.2 274.6 autoMR
35 52.4 166.1 281.8 autoMR
36 321.0 23.6 105.5 autoMR
37 271.3 112.3 150.4 autoMR
38 308.4 21.1 118.7 autoMR
39 75.9 72.0 336.5 autoMR
40 43.5 171.0 266.1 autoMR
41 273.2 82.4 310.1 autoMR
42 39.9 162.7 285.0 autoMR
43 86.4 75.4 136.4 autoMR
44 94.0 70.0 127.5 autoMR
45 267.2 111.2 126.6 autoMR
46 125.9 5.9 112.9 autoMR
47 73.4 164.9 301.6 autoMR
48 260.8 111.9 318.6 autoMR
49 21.7 165.1 262.0 autoMR
50 78.6 78.4 329.1 autoMR
51 62.4 163.0 301.1 autoMR
52 30.5 165.3 261.0 autoMR
53 150.1 10.3 91.3 autoMR
54 78.5 59.8 336.6 autoMR
55 203.3 171.5 263.0 autoMR
56 90.6 107.5 123.3 autoMR
57 81.7 77.8 320.1 autoMR
58 246.6 81.3 349.9 autoMR
59 84.0 171.3 300.2 autoMR
60 164.1 177.3 30.7 autoMR
61 236.1 89.9 354.6 autoMR
62 276.7 112.6 124.3 autoMR
63 249.8 82.3 342.8 autoMR
64 268.8 109.9 119.6 autoMR
65 196.2 173.0 240.0 autoMR
66 141.6 18.6 104.9 autoMR
67 193.5 7.3 216.1 autoMR
68 90.0 144.1 318.0 autoMR
69 16.9 162.8 267.8 autoMR
70 207.7 8.6 192.8 autoMR
71 66.2 4.5 170.0 autoMR
72 96.8 166.4 322.3 autoMR
73 90.5 165.7 321.4 autoMR
74 274.7 92.0 315.5 autoMR
75 245.4 84.2 354.4 autoMR
76 134.0 3.0 269.1 autoMR
77 116.8 108.7 155.2 autoMR
78 43.0 171.8 260.3 autoMR
79 192.7 16.6 52.3 autoMR
80 103.1 167.1 323.4 autoMR
81 123.9 174.7 346.6 autoMR
82 240.6 85.6 356.7 autoMR
83 358.2 162.8 244.2 autoMR
84 59.7 5.5 349.8 autoMR
85 273.4 110.7 118.2 autoMR
86 317.0 177.1 190.0 autoMR
87 235.8 87.0 359.1 autoMR
88 91.7 66.7 131.9 autoMR
89 231.1 88.3 1.4 autoMR
90 243.2 12.3 169.2 autoMR
91 10.5 161.1 252.7 autoMR
92 117.9 109.1 162.8 autoMR
93 275.2 132.5 140.0 autoMR
94 242.5 80.3 357.0 autoMR
95 95.5 144.3 318.2 autoMR
96 98.7 63.3 316.2 autoMR
97 229.7 176.2 100.1 autoMR
98 243.7 86.6 349.2 autoMR
99 278.1 111.5 116.8 autoMR
100 73.9 76.6 334.7 autoMR
101 329.7 17.9 257.1 autoMR
102 278.2 76.7 301.5 autoMR
103 182.6 167.7 246.4 autoMR
104 293.6 5.7 299.7 autoMR
105 84.0 101.0 133.1 autoMR
106 253.1 76.1 334.1 autoMR
107 267.5 104.3 128.3 autoMR
108 70.6 65.3 343.8 autoMR
109 273.6 120.1 121.4 autoMR
110 265.2 98.5 136.6 autoMR
111 74.0 75.2 340.9 autoMR
112 113.5 103.2 162.9 autoMR
113 24.8 7.5 208.9 autoMR
114 255.4 10.1 341.3 autoMR
115 248.9 75.6 349.9 autoMR
116 78.3 49.4 323.0 autoMR
117 210.8 101.3 19.0 autoMR
118 11.8 162.0 248.8 autoMR
119 246.3 73.7 338.8 autoMR
120 120.4 171.9 334.0 autoMR
121 235.6 98.9 351.2 autoMR
SET #6 of 32 TRIAL #1 of 121
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0977
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.1577 (4.68)
Highest Score (Z-score): 37.2574 (4.08)
Lowest Score (Z-score): -0.451429 (-3.97)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 84 sites over 67.5% of top
84 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.581 0.457 0.988 37.3834 4.10
2 0.590 0.242 0.012 37.1484 4.05
3 0.145 0.044 0.650 35.9399 3.80
#SITES = 84: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.383373
2 37.148398
3 35.939875
4 35.858518
5 35.852419
6 35.842552
7 35.227262
8 35.223490
9 35.058570
10 34.295768
11 34.229437
12 34.027831
13 34.019723
14 33.857790
15 33.728045
16 33.692090
17 33.583331
18 33.571792
19 33.499798
20 33.471370
21 33.343133
22 33.327932
23 33.308378
24 33.226614
25 33.224022
26 33.144877
27 33.058918
28 33.055427
29 33.045964
30 33.042349
31 33.024851
32 32.869471
33 32.755043
34 32.698543
35 32.509610
36 32.496518
37 32.483993
38 32.440996
39 32.205763
40 32.029772
41 32.026935
42 32.008785
43 32.005083
44 31.927863
45 31.919865
46 31.863217
47 31.857622
48 31.840856
49 31.833498
50 31.790503
51 31.776523
52 31.759523
53 31.735979
54 31.733790
55 31.648364
56 31.644026
57 31.621348
58 31.578109
59 31.567224
60 31.540071
61 31.525490
62 31.524873
63 31.518769
64 31.449201
65 31.446390
66 31.434067
67 31.430955
68 31.414594
69 31.367315
70 31.366795
71 31.335121
72 31.334424
73 31.312344
74 31.308108
75 31.304546
76 31.282228
77 31.281267
78 31.253718
79 31.242288
80 31.239610
81 31.237185
82 31.216820
83 31.204955
84 31.178744
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #1 of 121
0% 100%
|==| DONE
Top 84 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #1 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.581 0.457 0.988 +28.29 4.10 0 1 37.38/ 37.38
2 2 0.590 0.242 0.012 +27.84 4.05 5 1 37.15/ 37.15
3 3 0.145 0.044 0.650 +27.37 3.80 11 1 35.94/ 35.94
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.294815 1
2 27.837718 1
3 27.369400 1
$$
SET #6 of 32 TRIAL #2 of 121
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2777
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5961 (5.00)
Highest Score (Z-score): 37.7209 (4.22)
Lowest Score (Z-score): -3.54422 (-4.03)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.260 0.101 0.985 37.9286 4.26
2 0.260 0.101 0.985 37.8851 4.26
3 0.703 0.070 0.574 37.5995 4.20
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.928628
2 37.885118
3 37.599462
4 35.664935
5 35.637872
6 35.418558
7 35.414659
8 35.412109
9 35.125106
10 35.064848
11 34.880008
12 34.641603
13 34.533493
14 34.323976
15 34.310148
16 34.235230
17 34.205713
18 34.159758
19 34.137787
20 33.833991
21 33.833379
22 33.815345
23 33.795985
24 33.723476
25 33.555649
26 33.528899
27 33.384297
28 33.302663
29 33.292369
30 33.246801
31 33.189555
32 33.182841
33 33.168826
34 33.163668
35 33.148903
36 33.069283
37 33.067573
38 33.034534
39 33.002215
40 32.991398
41 32.969066
42 32.935618
43 32.853132
44 32.750278
45 32.719334
46 32.647614
47 32.644780
48 32.534232
49 32.521729
50 32.514431
51 32.510300
52 32.461560
53 32.439571
54 32.379512
55 32.282460
56 32.092927
57 31.811249
58 31.805081
59 31.796259
60 31.701735
61 31.698868
62 31.688224
63 31.642555
64 31.625545
65 31.621818
66 31.612980
67 31.608847
68 31.583560
69 31.574785
70 31.475115
71 31.468539
72 31.427457
73 31.251064
74 31.247253
75 31.215416
76 31.209910
77 31.206066
78 31.186972
79 31.065648
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #2 of 121
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #2 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.260 0.101 0.985 +27.15 4.26 0 2 37.89/ 37.93
2 3 0.703 0.070 0.574 +26.94 4.20 15 1 37.60/ 37.60
3 4 0.481 0.968 0.886 +26.75 3.81 7 5 35.66/ 35.66
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.146400 2
2 26.936582 1
3 26.745556 5
$$
SET #6 of 32 TRIAL #3 of 121
----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1289
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.769 (4.52)
Highest Score (Z-score): 36.735 (4.19)
Lowest Score (Z-score): -1.64652 (-4.29)
Finding symmetry equivalents...
Done
1052 unique interpolated peaks in FTF
Storing points...
Done
1052 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.273 0.224 0.015 36.8457 4.22
2 0.220 0.579 0.177 36.0783 4.05
3 0.808 0.487 0.950 34.3159 3.66
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.845667
2 36.078325
3 34.315886
4 34.275940
5 34.129484
6 34.083415
7 34.065171
8 34.004816
9 34.003293
10 33.945368
11 33.937853
12 33.887402
13 33.830928
14 33.698877
15 33.688481
16 33.666844
17 33.666157
18 33.488028
19 33.404517
20 33.275311
21 33.222719
22 33.083240
23 33.050363
24 32.951384
25 32.932965
26 32.888038
27 32.818364
28 32.787825
29 32.777234
30 32.769789
31 32.720635
32 32.657854
33 32.525336
34 32.447881
35 32.434302
36 32.296545
37 32.291009
38 32.287499
39 32.278310
40 32.250031
41 32.221257
42 32.208192
43 32.163725
44 32.162171
45 32.154862
46 32.110763
47 32.095826
48 32.089153
49 32.087058
50 31.900203
51 31.852696
52 31.832402
53 31.746593
54 31.745526
55 31.645711
56 31.626806
57 31.618256
58 31.594579
59 31.566487
60 31.522407
61 31.486733
62 31.454753
63 31.450560
64 31.446960
65 31.438784
66 31.424151
67 31.399976
68 31.243080
69 31.234475
70 31.222608
71 31.154618
72 31.069568
73 31.031940
74 31.017316
75 30.980250
76 30.979215
77 30.969063
78 30.949272
79 30.887164
80 30.880446
81 30.754371
82 30.740520
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #3 of 121
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #3 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.273 0.224 0.015 +28.66 4.22 0 1 36.85/ 36.85
2 2 0.220 0.579 0.177 +27.30 4.05 8 1 36.08/ 36.08
3 3 0.808 0.487 0.950 +26.26 3.66 10 2 34.32/ 34.32
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.657587 1
2 27.303739 1
3 26.257984 2
$$
SET #6 of 32 TRIAL #4 of 121
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2984
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4354 (4.88)
Highest Score (Z-score): 39.0524 (4.64)
Lowest Score (Z-score): -4.34838 (-4.26)
Finding symmetry equivalents...
Done
990 unique interpolated peaks in FTF
Storing points...
Done
990 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.588 0.248 0.011 39.0931 4.65
2 0.588 0.249 0.012 39.0658 4.64
3 0.972 0.272 0.314 36.1486 4.04
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.093125
2 39.065792
3 36.148646
4 36.112149
5 35.447276
6 35.241207
7 34.562294
8 34.547100
9 33.990145
10 33.970162
11 33.813272
12 33.626929
13 33.604167
14 33.598568
15 33.580579
16 33.567284
17 33.566882
18 33.505923
19 33.478305
20 33.474339
21 33.472999
22 33.462477
23 33.405380
24 33.218068
25 33.197544
26 33.177270
27 33.085595
28 32.986696
29 32.898788
30 32.848211
31 32.817191
32 32.722246
33 32.608819
34 32.583428
35 32.568608
36 32.567265
37 32.549466
38 32.544278
39 32.495444
40 32.441275
41 32.438179
42 32.435335
43 32.434885
44 32.433196
45 32.427784
46 32.362010
47 32.334924
48 32.264272
49 32.246701
50 32.141444
51 32.127814
52 32.055618
53 31.993938
54 31.957127
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #4 of 121
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #4 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.588 0.248 0.011 +29.79 4.65 0 2 39.09/ 39.09
2 3 0.972 0.272 0.314 +27.00 4.04 11 3 36.15/ 36.15
3 11 0.620 0.624 0.657 +25.85 3.56 14 2 33.81/ 33.81
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.789507 2
2 27.000743 3
3 25.848772 2
$$
SET #6 of 32 TRIAL #5 of 121
----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9807
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5261 (4.66)
Highest Score (Z-score): 38.213 (4.66)
Lowest Score (Z-score): -2.63144 (-4.11)
Finding symmetry equivalents...
Done
1066 unique interpolated peaks in FTF
Storing points...
Done
1066 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.745 0.058 0.966 38.2944 4.67
2 0.744 0.057 0.966 38.2642 4.67
3 0.891 0.004 0.572 35.6288 4.10
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.294409
2 38.264239
3 35.628772
4 35.625832
5 34.966521
6 34.950432
7 34.521510
8 33.695789
9 33.565118
10 33.546975
11 33.504875
12 33.344649
13 33.277371
14 33.159105
15 32.970956
16 32.948699
17 32.898427
18 32.548546
19 32.514975
20 32.367333
21 32.359532
22 32.258675
23 32.251428
24 32.059317
25 32.058118
26 32.017491
27 31.932054
28 31.796299
29 31.660762
30 31.400405
31 31.370112
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #5 of 121
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #5 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.744 0.057 0.966 +29.29 4.67 0 2 38.26/ 38.29
2 4 0.891 0.004 0.572 +27.25 4.10 11 2 35.63/ 35.63
3 7 0.493 0.141 0.049 +26.47 3.86 7 1 34.52/ 34.52
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.285670 2
2 27.248025 2
3 26.468251 1
$$
SET #6 of 32 TRIAL #6 of 121
----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0437
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4694 (4.90)
Highest Score (Z-score): 38.9463 (4.80)
Lowest Score (Z-score): -4.6055 (-4.10)
Finding symmetry equivalents...
Done
1065 unique interpolated peaks in FTF
Storing points...
Done
1065 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.730 0.045 0.967 38.9841 4.80
2 0.732 0.046 0.968 38.8830 4.78
3 0.720 0.032 0.958 38.3650 4.68
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.984092
2 38.883046
3 38.365006
4 37.297912
5 36.380967
6 36.359071
7 35.242048
8 34.849899
9 34.570063
10 34.130745
11 34.060974
12 34.048254
13 33.996382
14 33.797899
15 33.312260
16 32.979238
17 32.487754
18 32.022476
19 32.016993
20 31.947816
21 31.930380
22 31.925762
23 31.757434
24 31.732478
25 31.721338
26 31.677655
27 31.670360
28 31.665782
29 31.659704
30 31.653082
31 31.569707
32 31.514950
33 31.412198
34 31.390405
35 31.375389
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #6 of 121
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #6 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.730 0.045 0.967 +30.23 4.80 0 4 38.98/ 38.98
2 5 0.965 0.037 0.671 +26.86 4.27 10 2 36.38/ 36.38
3 7 0.479 0.131 0.047 +25.93 4.04 7 2 35.24/ 35.24
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.231636 4
2 26.857280 2
3 25.931236 2
$$
SET #6 of 32 TRIAL #7 of 121
----------------------------
Search Euler = 332.7 8.4 79.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8751
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6826 (4.77)
Highest Score (Z-score): 39.6891 (5.03)
Lowest Score (Z-score): -3.53828 (-4.03)
Finding symmetry equivalents...
Done
1077 unique interpolated peaks in FTF
Storing points...
Done
1077 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.722 0.033 0.965 39.7983 5.05
2 0.723 0.034 0.966 39.7642 5.04
3 0.720 0.030 0.964 39.6917 5.03
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.798347
2 39.764151
3 39.691706
4 38.901773
5 37.749652
6 36.093410
7 36.088923
8 36.038533
9 35.652988
10 35.592175
11 35.246218
12 35.106398
13 34.386917
14 34.372697
15 33.827232
16 33.802006
17 33.284865
18 33.244280
19 32.720780
20 32.674488
21 32.484468
22 32.214420
23 32.202450
24 32.144756
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #7 of 121
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #7 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.722 0.033 0.965 +30.89 5.05 0 5 39.80/ 39.80
2 6 0.486 0.136 0.045 +27.21 4.28 7 3 36.09/ 36.09
3 10 0.563 0.723 0.097 +26.97 4.17 8 3 35.59/ 35.65
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.893851 5
2 27.205782 3
3 26.967267 3
$$
SET #6 of 32 TRIAL #8 of 121
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1927
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6812 (4.91)
Highest Score (Z-score): 37.2946 (4.41)
Lowest Score (Z-score): -4.31174 (-4.08)
Finding symmetry equivalents...
Done
907 unique interpolated peaks in FTF
Storing points...
Done
907 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.262 0.106 0.994 37.3843 4.42
2 0.262 0.106 0.994 37.3564 4.42
3 0.405 0.517 0.087 35.6263 4.07
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.384350
2 37.356379
3 35.626304
4 35.619316
5 34.284499
6 34.278706
7 34.090030
8 34.080936
9 34.045125
10 34.018725
11 33.783839
12 33.782144
13 33.396504
14 33.111555
15 33.104602
16 33.037600
17 33.028935
18 33.005953
19 32.999565
20 32.703624
21 32.625605
22 32.455792
23 32.444158
24 32.436833
25 32.396430
26 32.361909
27 32.269060
28 32.189989
29 32.185929
30 32.099775
31 32.069551
32 32.057427
33 32.038859
34 32.032543
35 32.015339
36 32.009073
37 31.993599
38 31.993536
39 31.991688
40 31.949589
41 31.803187
42 31.790278
43 31.708253
44 31.693260
45 31.687372
46 31.651910
47 31.512084
48 31.507634
49 31.499938
50 31.391989
51 31.356962
52 31.330640
53 31.325478
54 31.264909
55 31.207484
56 31.187698
57 31.178979
58 31.116845
59 31.082781
60 31.068055
61 31.065184
62 31.053684
63 30.968826
64 30.927226
65 30.798537
66 30.706369
67 30.634649
68 30.554265
69 30.463104
70 30.431329
71 30.342509
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #8 of 121
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #8 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.262 0.106 0.994 +26.41 4.42 0 2 37.38/ 37.38
2 9 0.001 0.698 0.160 +26.08 3.74 10 2 34.05/ 34.05
3 4 0.405 0.517 0.087 +25.54 4.06 7 2 35.62/ 35.63
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.407558 2
2 26.080535 2
3 25.536021 2
$$
SET #6 of 32 TRIAL #9 of 121
----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7729
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6118 (4.49)
Highest Score (Z-score): 36.7437 (4.48)
Lowest Score (Z-score): -1.95285 (-4.13)
Finding symmetry equivalents...
Done
1038 unique interpolated peaks in FTF
Storing points...
Done
1038 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.684 0.788 0.890 36.9416 4.53
2 0.685 0.788 0.890 36.9248 4.52
3 0.740 0.607 0.969 36.1972 4.36
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.941634
2 36.924777
3 36.197227
4 35.722903
5 35.718515
6 34.063164
7 34.061005
8 33.572409
9 33.378493
10 33.332780
11 33.328153
12 33.287916
13 33.214203
14 32.650215
15 32.623856
16 32.535732
17 32.531470
18 32.162976
19 32.156581
20 32.153223
21 31.990226
22 31.918623
23 31.681896
24 31.656754
25 31.617625
26 31.461341
27 31.456735
28 31.418073
29 31.387316
30 31.368233
31 31.194342
32 31.113790
33 31.071035
34 31.028699
35 31.007193
36 31.004456
37 30.994234
38 30.992767
39 30.990336
40 30.941862
41 30.870317
42 30.804128
43 30.799988
44 30.770441
45 30.718047
46 30.689920
47 30.671857
48 30.632543
49 30.590797
50 30.531869
51 30.508721
52 30.422484
53 30.417940
54 30.394143
55 30.342192
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #9 of 121
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #9 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.684 0.788 0.890 +27.95 4.53 0 2 36.94/ 36.94
2 3 0.740 0.607 0.969 +27.19 4.36 5 1 36.20/ 36.20
3 5 0.002 0.609 0.060 +27.08 4.25 10 2 35.72/ 35.72
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.953830 2
2 27.185166 1
3 27.080626 2
$$
SET #6 of 32 TRIAL #10 of 121
-----------------------------
Search Euler = 272.4 115.1 146.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7947
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4398 (4.58)
Highest Score (Z-score): 35.8798 (4.25)
Lowest Score (Z-score): -3.27179 (-4.31)
Finding symmetry equivalents...
Done
1013 unique interpolated peaks in FTF
Storing points...
Done
1013 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.523 0.028 0.956 36.0434 4.28
2 0.523 0.028 0.957 36.0349 4.28
3 0.283 0.226 0.022 35.3123 4.12
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.043441
2 36.034926
3 35.312253
4 35.294837
5 34.758961
6 32.763555
7 32.724822
8 32.583391
9 32.539238
10 32.463904
11 32.359076
12 32.302252
13 32.291921
14 32.189937
15 32.186580
16 32.147191
17 32.078896
18 32.059745
19 32.042148
20 31.697919
21 31.531700
22 31.525464
23 31.206286
24 31.204152
25 31.186160
26 31.184379
27 31.161183
28 31.139253
29 31.116391
30 31.014145
31 31.003816
32 30.971572
33 30.954730
34 30.868298
35 30.809474
36 30.769069
37 30.749479
38 30.749033
39 30.696161
40 30.662001
41 30.634528
42 30.599268
43 30.597828
44 30.423554
45 30.409984
46 30.395429
47 30.251706
48 30.247592
49 30.176257
50 30.164937
51 30.153279
52 30.087308
53 30.075096
54 30.009897
55 29.955276
56 29.910043
57 29.858037
58 29.768149
59 29.763578
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #10 of 121
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #10 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.523 0.028 0.956 +27.40 4.28 0 2 36.04/ 36.04
2 4 0.283 0.225 0.022 +27.07 4.12 8 2 35.29/ 35.31
3 5 0.224 0.586 0.184 +25.65 4.00 12 1 34.76/ 34.76
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.395028 2
2 27.071793 2
3 25.652397 1
$$
SET #6 of 32 TRIAL #11 of 121
-----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7126
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1189 (4.82)
Highest Score (Z-score): 38.5997 (4.87)
Lowest Score (Z-score): -5.42865 (-4.26)
Finding symmetry equivalents...
Done
962 unique interpolated peaks in FTF
Storing points...
Done
962 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.740 0.055 0.967 38.7955 4.91
2 0.482 0.134 0.050 34.8308 4.09
3 0.642 0.189 0.877 34.1935 3.96
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.795550
2 34.830760
3 34.193541
4 34.044412
5 33.996447
6 33.558001
7 33.044092
8 33.020582
9 32.839551
10 32.714079
11 32.653782
12 32.630070
13 32.477937
14 31.967885
15 31.764327
16 31.614828
17 31.560275
18 31.417604
19 31.374118
20 31.317972
21 31.308422
22 31.197813
23 31.152801
24 31.151860
25 31.141060
26 31.123528
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #11 of 121
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #11 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.740 0.055 0.967 +30.06 4.91 0 1 38.80/ 38.80
2 2 0.482 0.134 0.050 +25.94 4.09 7 1 34.83/ 34.83
3 3 0.642 0.189 0.877 +25.45 3.96 5 1 34.19/ 34.19
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.061694 1
2 25.941351 1
3 25.454546 1
$$
SET #6 of 32 TRIAL #12 of 121
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0347
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.863 (4.70)
Highest Score (Z-score): 36.2941 (4.34)
Lowest Score (Z-score): -5.85867 (-4.62)
Finding symmetry equivalents...
Done
976 unique interpolated peaks in FTF
Storing points...
Done
976 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.256 0.231 0.994 36.4382 4.37
2 0.257 0.232 0.995 36.4069 4.37
3 0.885 0.087 0.510 35.4296 4.16
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.438202
2 36.406859
3 35.429589
4 35.399129
5 34.949337
6 34.927502
7 33.138259
8 32.840717
9 32.832683
10 32.357073
11 32.348956
12 32.066053
13 32.017208
14 31.998307
15 31.973885
16 31.930896
17 31.828682
18 31.801697
19 31.739737
20 31.665173
21 31.656274
22 31.620748
23 31.407436
24 31.380939
25 31.355140
26 31.276963
27 31.165785
28 31.163898
29 31.036445
30 31.018328
31 31.000798
32 30.984115
33 30.732373
34 30.546218
35 30.515341
36 30.200071
37 30.161122
38 30.095674
39 30.086363
40 30.051724
41 29.961733
42 29.933882
43 29.818900
44 29.796872
45 29.795053
46 29.782080
47 29.753966
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #12 of 121
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #12 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.257 0.232 0.995 +27.96 4.37 0 2 36.41/ 36.44
2 4 0.885 0.088 0.510 +25.00 4.15 13 2 35.40/ 35.43
3 5 0.521 0.961 0.947 +24.09 4.06 10 2 34.95/ 34.95
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.959825 2
2 25.003019 2
3 24.092034 2
$$
SET #6 of 32 TRIAL #13 of 121
-----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.967
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2789 (5.02)
Highest Score (Z-score): 37.0199 (4.53)
Lowest Score (Z-score): -5.81293 (-4.00)
Finding symmetry equivalents...
Done
975 unique interpolated peaks in FTF
Storing points...
Done
975 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.591 0.246 0.008 37.0759 4.54
2 0.979 0.279 0.311 34.2525 3.98
3 0.979 0.279 0.312 34.2418 3.97
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.075868
2 34.252467
3 34.241770
4 33.793705
5 33.761149
6 33.750220
7 33.342019
8 33.322148
9 33.320500
10 32.646184
11 32.627474
12 32.205992
13 32.112733
14 32.110424
15 31.726459
16 31.658900
17 31.467748
18 31.215968
19 31.209756
20 31.199562
21 30.962196
22 30.927366
23 30.922265
24 30.911429
25 30.908993
26 30.739302
27 30.698179
28 30.674116
29 30.497755
30 30.492350
31 30.489114
32 30.487741
33 30.486463
34 30.484079
35 30.479575
36 30.442502
37 30.404476
38 30.384211
39 30.249121
40 30.243225
41 30.231129
42 30.211912
43 30.200309
44 30.182399
45 30.174175
46 30.007674
47 29.984739
48 29.983352
49 29.977591
50 29.971748
51 29.960158
52 29.833196
53 29.814222
54 29.758926
55 29.736696
56 29.678918
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #13 of 121
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #13 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.591 0.246 0.008 +27.57 4.54 0 1 37.08/ 37.08
2 2 0.979 0.279 0.311 +25.01 3.98 11 2 34.25/ 34.25
3 7 0.071 0.295 0.699 +24.37 3.79 13 2 33.34/ 33.34
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.568364 1
2 25.007190 2
3 24.370125 2
$$
SET #6 of 32 TRIAL #14 of 121
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8873
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5577 (4.94)
Highest Score (Z-score): 35.6688 (4.28)
Lowest Score (Z-score): -4.15673 (-3.79)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.292 0.086 0.948 35.6988 4.28
2 0.368 0.046 0.079 34.8357 4.11
3 0.271 0.097 0.974 34.4537 4.03
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.698789
2 34.835749
3 34.453723
4 34.404215
5 34.382371
6 33.745818
7 33.485596
8 33.441101
9 33.092328
10 33.090453
11 33.033570
12 32.972339
13 32.967027
14 32.964305
15 32.405229
16 32.385444
17 32.366515
18 32.358557
19 32.327355
20 32.174681
21 31.976828
22 31.880194
23 31.847144
24 31.816718
25 31.716722
26 31.400156
27 31.174758
28 31.170755
29 31.024090
30 30.559567
31 30.542105
32 30.523161
33 30.510046
34 30.077329
35 30.061790
36 30.052266
37 30.046435
38 29.960443
39 29.540840
40 29.499134
41 29.482984
42 29.460184
43 29.441882
44 29.404193
45 29.397997
46 29.368625
47 29.330974
48 29.255921
49 29.226232
50 29.199927
51 29.190854
52 29.165502
53 29.128714
54 29.119729
55 29.046442
56 29.034215
57 28.995872
58 28.954893
59 28.917912
60 28.917560
61 28.913051
62 28.886528
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #14 of 121
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #14 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.368 0.046 0.079 +26.26 4.11 0 1 34.84/ 34.84
2 1 0.292 0.086 0.948 +25.09 4.28 4 1 35.70/ 35.70
3 6 0.478 0.963 0.867 +24.69 3.89 7 1 33.75/ 33.75
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.255245 1
2 25.093825 1
3 24.691157 1
$$
SET #6 of 32 TRIAL #15 of 121
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7755
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8524 (4.78)
Highest Score (Z-score): 40.7973 (5.43)
Lowest Score (Z-score): -7.625 (-4.71)
Finding symmetry equivalents...
Done
1136 unique interpolated peaks in FTF
Storing points...
Done
1136 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.570 0.958 0.996 40.9689 5.47
2 0.335 0.096 0.040 36.3046 4.49
3 0.298 0.425 0.984 33.7134 3.95
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.968876
2 36.304621
3 33.713392
4 33.705204
5 32.667581
6 32.563349
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #15 of 121
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #15 of 121
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.570 0.958 0.996 +31.33 5.47 0 1 40.97/ 40.97
2 2 0.335 0.096 0.040 +27.17 4.49 7 1 36.30/ 36.30
3 5 0.914 0.219 0.814 +24.07 3.73 9 2 32.67/ 32.67
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.334511 1
2 27.168196 1
3 24.068000 2
$$
SET #6 of 32 TRIAL #16 of 121
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3664
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9766 (4.85)
Highest Score (Z-score): 40.7463 (5.31)
Lowest Score (Z-score): -6.39499 (-4.41)
Finding symmetry equivalents...
Done
1052 unique interpolated peaks in FTF
Storing points...
Done
1052 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.847 0.004 0.541 40.9006 5.35
2 0.755 0.047 0.430 37.4988 4.64
3 0.717 0.493 0.044 35.5096 4.23
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.900578
2 37.498810
3 35.509555
4 35.496787
5 35.349516
6 35.343386
7 34.747254
8 34.539335
9 34.533497
10 34.508137
11 33.431744
12 33.200415
13 33.199685
14 33.103414
15 33.053165
16 33.048351
17 32.860041
18 32.622489
19 32.619054
20 32.588920
21 32.544007
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #16 of 121
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #16 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.847 0.004 0.541 +28.95 5.35 0 1 40.90/ 40.90
2 2 0.755 0.047 0.430 +27.30 4.64 4 1 37.50/ 37.50
3 6 0.004 0.545 0.958 +25.46 4.20 13 3 35.34/ 35.35
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.946166 1
2 27.304203 1
3 25.461112 3
$$
SET #6 of 32 TRIAL #17 of 121
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4262
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6389 (4.46)
Highest Score (Z-score): 35.9019 (4.55)
Lowest Score (Z-score): -3.43895 (-4.28)
Finding symmetry equivalents...
Done
1119 unique interpolated peaks in FTF
Storing points...
Done
1119 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.742 0.605 0.969 36.0217 4.57
2 0.742 0.605 0.970 36.0117 4.57
3 0.784 0.086 0.476 33.2465 3.95
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.021679
2 36.011712
3 33.246495
4 33.245072
5 32.757384
6 32.716199
7 32.131332
8 32.056440
9 32.040689
10 32.022357
11 31.892662
12 31.886385
13 31.435419
14 31.415009
15 31.154711
16 31.012286
17 30.938669
18 30.664290
19 30.654935
20 30.618154
21 30.587497
22 30.579538
23 30.541716
24 30.536855
25 30.536467
26 30.492730
27 30.491532
28 30.430814
29 30.335530
30 30.216234
31 30.201016
32 30.101842
33 30.090291
34 30.074083
35 30.048831
36 30.036635
37 30.033679
38 30.033460
39 29.976642
40 29.916301
41 29.909341
42 29.861579
43 29.775306
44 29.708748
45 29.700760
46 29.595655
47 29.584220
48 29.580419
49 29.550901
50 29.506056
51 29.488105
52 29.401925
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #17 of 121
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #17 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.742 0.605 0.970 +27.21 4.57 0 2 36.01/ 36.02
2 3 0.784 0.086 0.476 +24.98 3.95 15 2 33.25/ 33.25
3 5 0.008 0.600 0.049 +24.38 3.84 6 2 32.76/ 32.76
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.205617 2
2 24.979374 2
3 24.380221 2
$$
SET #6 of 32 TRIAL #18 of 121
-----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.805
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7222 (5.11)
Highest Score (Z-score): 36.8504 (4.52)
Lowest Score (Z-score): -4.82231 (-3.63)
Finding symmetry equivalents...
Done
889 unique interpolated peaks in FTF
Storing points...
Done
889 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.696 0.063 0.569 36.9411 4.54
2 0.696 0.063 0.569 36.9167 4.54
3 0.473 0.952 0.876 34.1822 4.00
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.941145
2 36.916684
3 34.182233
4 33.869889
5 33.508713
6 33.441741
7 33.293677
8 33.219171
9 33.188127
10 32.898619
11 32.876163
12 32.818345
13 32.393837
14 31.916802
15 31.630818
16 31.501907
17 31.216367
18 31.160272
19 31.153512
20 31.153412
21 30.882773
22 30.820295
23 30.739689
24 30.729104
25 30.688406
26 30.687123
27 30.577513
28 30.538213
29 30.333056
30 30.191131
31 30.052936
32 29.789928
33 29.785610
34 29.783871
35 29.750733
36 29.738871
37 29.558509
38 29.491928
39 29.464319
40 29.452908
41 29.404228
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #18 of 121
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #18 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.696 0.063 0.569 +26.18 4.54 0 2 36.94/ 36.94
2 3 0.473 0.952 0.876 +25.07 4.00 10 3 34.18/ 34.18
3 6 0.968 0.200 0.874 +24.44 3.86 9 1 33.44/ 33.44
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.175926 2
2 25.070637 3
3 24.436609 1
$$
SET #6 of 32 TRIAL #19 of 121
-----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1501
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5502 (4.50)
Highest Score (Z-score): 33.2536 (3.93)
Lowest Score (Z-score): -3.62293 (-4.26)
Finding symmetry equivalents...
Done
1062 unique interpolated peaks in FTF
Storing points...
Done
1062 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 132 sites over 67.5% of top
132 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.498 0.961 0.201 33.3861 3.96
2 0.501 0.964 0.202 33.3775 3.96
3 0.513 0.981 0.206 33.0536 3.89
#SITES = 132: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.386129
2 33.377480
3 33.053641
4 32.751299
5 32.672391
6 32.669786
7 32.544597
8 32.447141
9 32.278375
10 32.259274
11 32.077004
12 32.047477
13 31.866356
14 31.625704
15 31.543465
16 31.137801
17 31.110729
18 30.769009
19 30.739830
20 30.665505
21 30.657326
22 30.576561
23 30.543356
24 30.417383
25 30.402306
26 30.396038
27 30.363479
28 30.069094
29 30.042885
30 30.042709
31 30.038237
32 30.037860
33 29.952025
34 29.847622
35 29.720155
36 29.679830
37 29.651184
38 29.645774
39 29.615102
40 29.476314
41 29.432161
42 29.392470
43 29.306114
44 29.292055
45 29.257374
46 29.217639
47 29.159919
48 29.085687
49 29.073794
50 29.041559
51 29.011984
52 28.883231
53 28.870324
54 28.867410
55 28.852255
56 28.830346
57 28.819144
58 28.798468
59 28.798079
60 28.767663
61 28.723284
62 28.721144
63 28.703544
64 28.666954
65 28.626387
66 28.556280
67 28.555160
68 28.518396
69 28.516161
70 28.505350
71 28.463657
72 28.400926
73 28.390904
74 28.380668
75 28.311865
76 28.267102
77 28.256774
78 28.254161
79 28.247548
80 28.240818
81 28.240341
82 28.229778
83 28.224468
84 28.131249
85 28.129529
86 28.117245
87 28.114846
88 28.113943
89 28.111220
90 28.086201
91 28.077337
92 28.053229
93 28.039404
94 28.038611
95 28.018630
96 27.994840
97 27.989997
98 27.980752
99 27.965219
100 27.964992
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #19 of 121
0% 100%
|==| DONE
Top 132 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #19 of 121
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.498 0.961 0.201 +24.60 3.96 0 5 33.39/ 33.39
2 5 0.010 0.612 0.062 +24.33 3.80 9 3 32.67/ 32.67
3 4 0.982 0.919 0.814 +24.25 3.82 14 1 32.75/ 32.75
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.603414 5
2 24.333730 3
3 24.245747 1
$$
SET #6 of 32 TRIAL #20 of 121
-----------------------------
Search Euler = 273.7 14.7 139.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4619
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1314 (4.90)
Highest Score (Z-score): 35.0714 (4.27)
Lowest Score (Z-score): -6.72255 (-4.26)
Finding symmetry equivalents...
Done
996 unique interpolated peaks in FTF
Storing points...
Done
996 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.739 0.057 0.972 35.2938 4.32
2 0.740 0.058 0.973 35.2391 4.31
3 0.972 0.041 0.673 34.4866 4.15
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.293800
2 35.239104
3 34.486572
4 34.284930
5 34.280155
6 34.152764
7 34.119790
8 34.103183
9 33.948465
10 33.655448
11 33.131691
12 32.289036
13 32.241920
14 32.145613
15 32.120704
16 32.060638
17 32.040785
18 32.014885
19 31.923977
20 31.545743
21 31.539126
22 31.382368
23 31.182087
24 30.961802
25 30.844494
26 30.575356
27 30.559329
28 30.551565
29 29.797283
30 29.773894
31 29.634716
32 29.564163
33 29.557354
34 29.540186
35 29.485552
36 29.444473
37 29.413808
38 29.323052
39 29.309553
40 29.274486
41 29.254235
42 29.240561
43 29.217605
44 29.113552
45 29.084659
46 29.083878
47 29.050694
48 28.932006
49 28.926855
50 28.735602
51 28.735306
52 28.727243
53 28.570477
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #20 of 121
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #20 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.739 0.057 0.972 +26.50 4.32 0 2 35.29/ 35.29
2 4 0.647 0.183 0.867 +25.15 4.11 5 2 34.28/ 34.28
3 3 0.972 0.041 0.673 +25.08 4.15 10 2 34.49/ 34.49
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.503361 2
2 25.153601 2
3 25.078225 2
$$
SET #6 of 32 TRIAL #21 of 121
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.312
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.689 (4.49)
Highest Score (Z-score): 36.9879 (4.74)
Lowest Score (Z-score): -2.36963 (-4.02)
Finding symmetry equivalents...
Done
991 unique interpolated peaks in FTF
Storing points...
Done
991 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.689 0.793 0.893 37.1357 4.78
2 0.738 0.612 0.971 34.9320 4.29
3 0.737 0.612 0.971 34.9232 4.28
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.135704
2 34.932006
3 34.923241
4 33.702309
5 33.697897
6 33.404342
7 32.800468
8 32.482830
9 32.340996
10 32.172104
11 32.167795
12 32.061088
13 32.046015
14 31.992377
15 31.933826
16 31.742142
17 31.710286
18 31.505126
19 31.352594
20 31.342496
21 31.253019
22 31.214278
23 31.170067
24 31.101269
25 30.886771
26 30.788838
27 30.765930
28 30.594400
29 30.549157
30 30.528875
31 30.375498
32 30.334430
33 30.320175
34 30.318735
35 30.274722
36 30.263993
37 30.202197
38 30.173312
39 30.167165
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #21 of 121
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #21 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.689 0.793 0.893 +27.60 4.78 0 1 37.14/ 37.14
2 3 0.737 0.612 0.971 +25.65 4.28 5 2 34.92/ 34.93
3 4 0.025 0.148 0.486 +24.96 4.01 15 2 33.70/ 33.70
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.597687 1
2 25.653573 2
3 24.959852 2
$$
SET #6 of 32 TRIAL #22 of 121
-----------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7667
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4727 (4.49)
Highest Score (Z-score): 35.665 (4.50)
Lowest Score (Z-score): -3.41953 (-4.21)
Finding symmetry equivalents...
Done
1058 unique interpolated peaks in FTF
Storing points...
Done
1058 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.684 0.787 0.894 35.7384 4.52
2 0.523 0.997 0.215 34.0267 4.13
3 0.524 0.998 0.216 33.9762 4.12
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.738378
2 34.026689
3 33.976217
4 33.672191
5 33.638399
6 33.322523
7 33.314778
8 33.062071
9 33.033809
10 32.392074
11 32.088904
12 32.072266
13 31.915985
14 31.774499
15 31.508599
16 31.507606
17 31.408115
18 31.348611
19 30.593174
20 30.576430
21 30.393290
22 30.392830
23 30.300625
24 30.190512
25 30.187895
26 30.183927
27 30.182950
28 30.111894
29 29.966875
30 29.760796
31 29.706095
32 29.671787
33 29.656023
34 29.523604
35 29.516133
36 29.511528
37 29.506771
38 29.332623
39 29.331560
40 29.283504
41 29.250784
42 29.173158
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #22 of 121
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #22 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.684 0.787 0.894 +26.97 4.52 0 1 35.74/ 35.74
2 7 0.008 0.615 0.066 +25.10 3.98 10 2 33.31/ 33.32
3 4 0.934 0.687 0.865 +24.81 4.06 7 2 33.67/ 33.67
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.974405 1
2 25.096331 2
3 24.809176 2
$$
SET #6 of 32 TRIAL #23 of 121
-----------------------------
Search Euler = 341.4 14.4 78.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.538
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7272 (4.63)
Highest Score (Z-score): 35.6182 (4.51)
Lowest Score (Z-score): -4.01576 (-4.05)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.893 0.006 0.573 35.6322 4.51
2 0.027 0.078 0.475 34.8878 4.35
3 0.031 0.080 0.476 34.8533 4.34
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.632197
2 34.887788
3 34.853338
4 34.528924
5 34.464705
6 34.451256
7 34.077916
8 33.965932
9 32.237960
10 31.937287
11 31.818615
12 31.637233
13 31.634459
14 31.464019
15 31.412029
16 31.235345
17 31.194851
18 30.851720
19 30.798341
20 30.241339
21 30.238048
22 30.108838
23 30.078402
24 30.046713
25 29.889573
26 29.829614
27 29.759669
28 29.743895
29 29.731054
30 29.692691
31 29.689233
32 29.586614
33 29.523416
34 29.522166
35 29.485319
36 29.485198
37 29.471657
38 29.448915
39 29.245612
40 29.212505
41 29.164923
42 29.160694
43 29.135106
44 29.130042
45 29.111468
46 29.085911
47 29.053793
48 29.041696
49 28.953572
50 28.900369
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #23 of 121
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #23 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.893 0.006 0.573 +27.52 4.51 0 1 35.63/ 35.63
2 2 0.027 0.078 0.475 +26.48 4.35 4 2 34.89/ 34.89
3 4 0.594 0.735 0.096 +26.20 4.27 13 1 34.53/ 34.53
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.515284 1
2 26.475058 2
3 26.199737 1
$$
SET #6 of 32 TRIAL #24 of 121
-----------------------------
Search Euler = 303.2 17.1 120.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5686
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5792 (4.74)
Highest Score (Z-score): 36.8553 (4.70)
Lowest Score (Z-score): -5.83865 (-4.31)
Finding symmetry equivalents...
Done
1038 unique interpolated peaks in FTF
Storing points...
Done
1038 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.750 0.064 0.966 37.0605 4.74
2 0.749 0.064 0.966 37.0523 4.74
3 0.694 0.128 0.217 32.0662 3.69
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.060468
2 37.052269
3 32.066245
4 32.037440
5 31.698340
6 31.695246
7 31.365044
8 31.364850
9 31.348739
10 31.193727
11 31.140561
12 31.038296
13 30.994181
14 30.978256
15 30.737687
16 30.709008
17 30.488096
18 30.475904
19 30.447554
20 30.269504
21 30.252080
22 30.217862
23 30.203454
24 30.185603
25 30.180287
26 30.134424
27 30.110075
28 30.107646
29 30.018376
30 29.881467
31 29.768101
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #24 of 121
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #24 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.749 0.064 0.966 +27.87 4.74 0 2 37.05/ 37.06
2 3 0.694 0.128 0.217 +23.65 3.69 7 2 32.07/ 32.07
3 9 0.497 0.150 0.052 +23.27 3.54 7 2 31.35/ 31.36
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.873712 2
2 23.649240 2
3 23.269346 2
$$
SET #6 of 32 TRIAL #25 of 121
-----------------------------
Search Euler = 90.8 117.9 142.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2788
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7542 (4.99)
Highest Score (Z-score): 34.0035 (4.06)
Lowest Score (Z-score): -7.05192 (-4.17)
Finding symmetry equivalents...
Done
824 unique interpolated peaks in FTF
Storing points...
Done
824 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 93 sites over 67.5% of top
93 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.254 0.100 0.980 34.1427 4.09
2 0.409 0.522 0.082 34.1274 4.08
3 0.408 0.522 0.082 34.1269 4.08
#SITES = 93: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.142657
2 34.127392
3 34.126879
4 34.080638
5 33.996538
6 32.281459
7 31.501022
8 30.971159
9 30.935837
10 30.921485
11 30.910729
12 30.893741
13 30.859805
14 30.562844
15 30.557561
16 30.504341
17 30.484099
18 30.416822
19 30.415125
20 30.366031
21 30.183349
22 30.068757
23 30.035490
24 30.004390
25 29.862017
26 29.854261
27 29.768359
28 29.620325
29 29.618630
30 29.548784
31 29.546267
32 29.538933
33 29.467067
34 29.463197
35 29.459367
36 29.420447
37 29.417545
38 29.292886
39 29.271748
40 29.265895
41 29.256624
42 29.230148
43 29.221248
44 29.198658
45 29.185121
46 29.020093
47 29.017838
48 28.996437
49 28.841982
50 28.819173
51 28.690533
52 28.542631
53 28.517518
54 28.431755
55 28.408777
56 28.357437
57 28.324540
58 28.322295
59 28.292907
60 28.290258
61 28.288607
62 28.284873
63 28.241560
64 28.225426
65 28.216288
66 28.205902
67 28.171809
68 28.158535
69 28.057364
70 28.048585
71 28.023224
72 28.010294
73 28.007056
74 28.000245
75 27.986915
76 27.951818
77 27.950737
78 27.925836
79 27.913542
80 27.904805
81 27.865127
82 27.855071
83 27.847802
84 27.750815
85 27.709310
86 27.709095
87 27.633398
88 27.620499
89 27.582576
90 27.575107
91 27.571870
92 27.568163
93 27.527906
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #25 of 121
0% 100%
|==| DONE
Top 93 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #25 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.408 0.522 0.082 +24.66 4.08 0 2 34.13/ 34.13
2 5 0.704 0.076 0.578 +24.08 4.06 14 1 34.00/ 34.00
3 4 0.254 0.101 0.980 +23.45 4.07 7 2 34.08/ 34.14
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.655404 2
2 24.082726 1
3 23.446524 2
$$
SET #6 of 32 TRIAL #26 of 121
-----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.124
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0759 (4.52)
Highest Score (Z-score): 35.4193 (4.50)
Lowest Score (Z-score): -3.48113 (-4.11)
Finding symmetry equivalents...
Done
1098 unique interpolated peaks in FTF
Storing points...
Done
1098 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.008 0.605 0.057 35.5530 4.53
2 0.505 0.978 0.204 33.0670 3.98
3 0.508 0.981 0.205 33.0334 3.97
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.553040
2 33.067040
3 33.033425
4 32.592381
5 32.484790
6 32.051255
7 31.356282
8 31.336014
9 31.187119
10 31.182457
11 30.942584
12 30.893949
13 30.890290
14 30.886373
15 30.878132
16 30.560346
17 30.489442
18 30.323524
19 30.208285
20 30.186549
21 30.143506
22 30.004963
23 29.991891
24 29.906590
25 29.725891
26 29.657845
27 29.588811
28 29.577719
29 29.560981
30 29.549303
31 29.517873
32 29.442620
33 29.406555
34 29.378400
35 29.369736
36 29.269398
37 29.245127
38 29.241068
39 29.228588
40 29.218844
41 29.207344
42 29.147178
43 29.142789
44 29.107015
45 29.091416
46 29.005717
47 29.005289
48 28.996861
49 28.992714
50 28.975809
51 28.970648
52 28.963635
53 28.949775
54 28.933891
55 28.912460
56 28.904236
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #26 of 121
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #26 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.008 0.605 0.057 +27.07 4.53 0 1 35.55/ 35.55
2 2 0.505 0.978 0.204 +24.33 3.98 9 4 33.07/ 33.07
3 6 0.680 0.794 0.891 +23.23 3.76 11 1 32.05/ 32.05
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.071502 1
2 24.325617 4
3 23.231497 1
$$
SET #6 of 32 TRIAL #27 of 121
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4832
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7178 (4.94)
Highest Score (Z-score): 35.9325 (4.50)
Lowest Score (Z-score): -5.84749 (-3.96)
Finding symmetry equivalents...
Done
1128 unique interpolated peaks in FTF
Storing points...
Done
1128 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.713 0.023 0.964 36.0178 4.52
2 0.715 0.025 0.967 35.9912 4.51
3 0.729 0.042 0.980 35.1612 4.34
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.017817
2 35.991230
3 35.161225
4 34.409123
5 34.163489
6 33.423260
7 33.292282
8 32.902449
9 32.883221
10 32.849758
11 32.319623
12 32.016497
13 31.657725
14 31.543139
15 31.379997
16 31.336486
17 31.191921
18 31.165155
19 31.153258
20 30.737785
21 30.705912
22 30.682849
23 30.645927
24 30.574973
25 30.523664
26 30.495105
27 30.461220
28 30.225923
29 30.065444
30 29.837327
31 29.666423
32 29.654124
33 29.511007
34 29.485735
35 29.477995
36 29.387822
37 29.335947
38 29.300484
39 29.299333
40 29.269938
41 29.216772
42 29.180295
43 29.164075
44 29.152083
45 29.101118
46 29.038468
47 29.034884
48 29.022225
49 29.021295
50 29.008172
51 28.959224
52 28.779894
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #27 of 121
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #27 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.713 0.023 0.964 +26.55 4.52 0 5 36.02/ 36.02
2 5 0.482 0.124 0.039 +24.66 4.14 6 1 34.16/ 34.16
3 8 0.576 0.023 0.157 +23.58 3.89 6 2 32.90/ 32.90
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.547842 5
2 24.655795 1
3 23.581589 2
$$
SET #6 of 32 TRIAL #28 of 121
-----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8941
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.948 (4.68)
Highest Score (Z-score): 34.2689 (4.13)
Lowest Score (Z-score): -5.81596 (-4.43)
Finding symmetry equivalents...
Done
1143 unique interpolated peaks in FTF
Storing points...
Done
1143 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.633 0.343 0.940 34.3495 4.14
2 0.632 0.342 0.939 34.3293 4.14
3 0.420 0.030 0.522 33.9803 4.06
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.349517
2 34.329279
3 33.980263
4 33.938592
5 33.916061
6 33.844618
7 33.575689
8 33.197625
9 32.871603
10 31.971049
11 31.609494
12 31.598012
13 31.438408
14 31.424005
15 31.229445
16 31.134450
17 31.125583
18 30.825185
19 30.781155
20 30.607684
21 30.604471
22 30.602180
23 30.555743
24 30.555057
25 30.230238
26 30.199598
27 29.709298
28 29.549735
29 29.537366
30 29.529380
31 29.504430
32 29.494332
33 29.435678
34 29.320882
35 29.320727
36 29.073235
37 29.061634
38 29.055134
39 28.973885
40 28.961560
41 28.876475
42 28.847755
43 28.843200
44 28.775506
45 28.774891
46 28.764823
47 28.743918
48 28.727138
49 28.621929
50 28.617522
51 28.588603
52 28.580585
53 28.542092
54 28.532798
55 28.513234
56 28.475442
57 28.465565
58 28.452304
59 28.442547
60 28.429332
61 28.423901
62 28.413396
63 28.389899
64 28.388783
65 28.383738
66 28.338271
67 28.335396
68 28.309394
69 28.258733
70 28.253600
71 28.164904
72 28.148270
73 28.140372
74 28.119425
75 28.114622
76 28.104348
77 28.102572
78 28.099089
79 28.079734
80 28.073040
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #28 of 121
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #28 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.633 0.343 0.940 +25.61 4.14 0 4 34.35/ 34.35
2 4 0.938 0.609 0.773 +24.99 4.05 9 2 33.94/ 33.94
3 7 0.114 0.114 0.062 +23.67 3.98 11 1 33.58/ 33.58
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.606712 4
2 24.994744 2
3 23.671156 1
$$
SET #6 of 32 TRIAL #29 of 121
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7617
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.616 (4.80)
Highest Score (Z-score): 38.0669 (4.89)
Lowest Score (Z-score): -4.80261 (-4.05)
Finding symmetry equivalents...
Done
1007 unique interpolated peaks in FTF
Storing points...
Done
1007 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.847 0.000 0.540 38.2095 4.92
2 0.750 0.038 0.428 36.0866 4.48
3 0.751 0.039 0.428 36.0554 4.47
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.209454
2 36.086621
3 36.055411
4 34.416025
5 34.410400
6 34.032308
7 34.021685
8 33.151734
9 33.089712
10 33.077922
11 33.023978
12 32.391779
13 32.271801
14 32.170970
15 32.139089
16 32.126776
17 31.620956
18 31.409519
19 30.975369
20 30.918111
21 30.894436
22 30.786163
23 30.648007
24 30.619490
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #29 of 121
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #29 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.847 0.000 0.540 +26.37 4.92 0 1 38.21/ 38.21
2 2 0.750 0.038 0.428 +26.16 4.48 4 2 36.09/ 36.09
3 10 0.009 0.543 0.958 +23.73 3.85 13 3 33.08/ 33.09
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.372037 1
2 26.159281 2
3 23.726443 3
$$
SET #6 of 32 TRIAL #30 of 121
-----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.874
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5637 (4.70)
Highest Score (Z-score): 35.2898 (4.41)
Lowest Score (Z-score): -8.05443 (-4.81)
Finding symmetry equivalents...
Done
1170 unique interpolated peaks in FTF
Storing points...
Done
1170 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.642 0.352 0.943 35.3746 4.43
2 0.641 0.351 0.943 35.3702 4.43
3 0.904 0.835 0.369 33.5458 4.04
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.374618
2 35.370237
3 33.545754
4 33.031949
5 32.603115
6 32.577279
7 31.066286
8 31.026768
9 30.915928
10 30.902869
11 30.586105
12 30.581699
13 30.575041
14 30.563559
15 30.545831
16 30.323151
17 29.861865
18 29.833165
19 29.827181
20 29.824456
21 29.797625
22 29.792463
23 29.782614
24 29.776631
25 29.773753
26 29.767353
27 29.763218
28 29.749828
29 29.744139
30 29.713775
31 29.639020
32 29.634343
33 29.580753
34 29.559389
35 29.526196
36 29.518560
37 29.327257
38 29.279609
39 29.270276
40 29.214718
41 29.206727
42 29.196184
43 29.176001
44 29.171078
45 29.155887
46 29.150041
47 29.106969
48 29.086656
49 29.071276
50 29.071031
51 29.066467
52 29.022760
53 29.015540
54 28.999998
55 28.963155
56 28.930109
57 28.916949
58 28.883257
59 28.803599
60 28.797824
61 28.786422
62 28.756347
63 28.614117
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #30 of 121
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #30 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.642 0.352 0.943 +26.86 4.43 0 2 35.37/ 35.37
2 3 0.904 0.835 0.369 +24.53 4.04 12 1 33.55/ 33.55
3 5 0.940 0.605 0.775 +23.60 3.84 8 2 32.60/ 32.60
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.860817 2
2 24.533022 1
3 23.604875 2
$$
SET #6 of 32 TRIAL #31 of 121
-----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8562
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4131 (4.95)
Highest Score (Z-score): 39.9917 (5.17)
Lowest Score (Z-score): -7.41483 (-4.41)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.601 0.571 0.997 40.0168 5.18
2 0.601 0.571 0.998 39.9713 5.17
3 0.027 0.035 0.610 35.3982 4.24
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.016831
2 39.971306
3 35.398242
4 35.369382
5 33.773558
6 33.762727
7 33.742953
8 33.723730
9 33.684530
10 33.280606
11 33.209833
12 33.039308
13 32.671391
14 32.654038
15 32.629422
16 32.604625
17 32.479731
18 32.458639
19 32.381874
20 32.200539
21 32.166545
22 32.117941
23 32.054003
24 32.027437
25 31.839152
26 31.825909
27 31.805520
28 31.777684
29 31.769270
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #31 of 121
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #31 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.601 0.571 0.997 +29.72 5.18 0 2 40.02/ 40.02
2 4 0.027 0.035 0.610 +24.99 4.24 13 2 35.37/ 35.40
3 8 0.547 0.931 0.990 +24.52 3.90 8 6 33.72/ 33.77
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.719716 2
2 24.992145 2
3 24.523957 6
$$
SET #6 of 32 TRIAL #32 of 121
-----------------------------
Search Euler = 44.3 163.9 284.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7237
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3565 (4.75)
Highest Score (Z-score): 36.5753 (4.67)
Lowest Score (Z-score): -6.0997 (-4.30)
Finding symmetry equivalents...
Done
1083 unique interpolated peaks in FTF
Storing points...
Done
1083 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.629 0.150 0.042 36.7836 4.72
2 0.629 0.149 0.042 36.7339 4.71
3 0.614 0.064 0.986 33.9770 4.13
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.783636
2 36.733856
3 33.976951
4 33.976320
5 33.763052
6 33.757738
7 33.506243
8 33.502920
9 32.708392
10 32.707198
11 32.270792
12 32.132790
13 32.113454
14 31.813756
15 31.793127
16 31.784857
17 31.362187
18 31.033378
19 31.021893
20 30.658186
21 30.101807
22 30.062548
23 30.022401
24 30.009837
25 30.005807
26 30.003860
27 29.968147
28 29.952845
29 29.919428
30 29.826601
31 29.599648
32 29.571803
33 29.503521
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #32 of 121
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #32 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.629 0.149 0.042 +26.89 4.71 0 2 36.73/ 36.78
2 3 0.614 0.064 0.986 +24.15 4.13 2 2 33.98/ 33.98
3 8 0.897 0.994 0.953 +23.43 4.03 8 2 33.50/ 33.51
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.891995 2
2 24.151984 2
3 23.434021 2
$$
SET #6 of 32 TRIAL #33 of 121
-----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1643
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3819 (4.74)
Highest Score (Z-score): 35.5251 (4.46)
Lowest Score (Z-score): -7.24651 (-4.56)
Finding symmetry equivalents...
Done
955 unique interpolated peaks in FTF
Storing points...
Done
955 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.248 0.236 0.986 35.6799 4.49
2 0.249 0.237 0.987 35.6632 4.49
3 0.265 0.242 0.998 34.8484 4.32
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.679923
2 35.663232
3 34.848404
4 34.225691
5 33.814468
6 33.325788
7 33.112049
8 33.106853
9 31.660506
10 31.266201
11 30.825973
12 30.822612
13 30.692813
14 30.690597
15 30.688873
16 30.534013
17 30.492529
18 30.433178
19 30.421859
20 30.399516
21 30.287329
22 30.009280
23 30.004917
24 29.954420
25 29.948504
26 29.905290
27 29.786332
28 29.666812
29 29.660293
30 29.634131
31 29.549510
32 29.543188
33 29.520955
34 29.386091
35 29.366172
36 29.285726
37 29.253008
38 28.999932
39 28.953887
40 28.935023
41 28.928151
42 28.880542
43 28.858633
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #33 of 121
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #33 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.249 0.237 0.987 +26.52 4.49 0 3 35.66/ 35.68
2 5 0.260 0.679 0.931 +24.34 4.10 10 2 33.81/ 33.81
3 4 0.517 0.963 0.940 +23.93 4.19 10 1 34.23/ 34.23
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.516367 3
2 24.336697 2
3 23.926741 1
$$
SET #6 of 32 TRIAL #34 of 121
-----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7477
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3187 (4.78)
Highest Score (Z-score): 36.3825 (4.62)
Lowest Score (Z-score): -6.41953 (-4.34)
Finding symmetry equivalents...
Done
1097 unique interpolated peaks in FTF
Storing points...
Done
1097 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.605 0.057 0.986 36.5209 4.65
2 0.899 0.009 0.951 34.7412 4.28
3 0.613 0.131 0.035 33.9924 4.12
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.520932
2 34.741246
3 33.992351
4 33.965172
5 33.044675
6 33.034127
7 33.011522
8 32.803586
9 32.791822
10 32.351511
11 32.114174
12 31.969597
13 31.962850
14 31.449145
15 31.441051
16 31.395682
17 31.381367
18 31.222551
19 31.162211
20 31.161679
21 30.924237
22 30.650559
23 30.630933
24 30.629121
25 30.619918
26 30.488227
27 30.456705
28 30.376506
29 30.355432
30 30.311495
31 30.308900
32 30.276317
33 30.255832
34 30.230650
35 29.683822
36 29.680243
37 29.678326
38 29.661890
39 29.654805
40 29.641610
41 29.579535
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #34 of 121
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #34 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.605 0.057 0.986 +26.90 4.65 0 1 36.52/ 36.52
2 2 0.899 0.009 0.951 +24.59 4.28 7 1 34.74/ 34.74
3 9 0.310 0.506 0.020 +24.33 3.87 10 2 32.79/ 32.80
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.899631 1
2 24.591781 1
3 24.327410 2
$$
SET #6 of 32 TRIAL #35 of 121
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7135
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5494 (4.70)
Highest Score (Z-score): 35.4821 (4.46)
Lowest Score (Z-score): -4.25656 (-4.00)
Finding symmetry equivalents...
Done
1094 unique interpolated peaks in FTF
Storing points...
Done
1094 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.597 0.045 0.986 35.5018 4.46
2 0.598 0.047 0.986 35.4460 4.45
3 0.868 0.029 0.418 34.2513 4.19
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.501759
2 35.445984
3 34.251307
4 33.432295
5 33.418233
6 32.656353
7 32.654762
8 32.276187
9 32.267759
10 32.124626
11 32.067251
12 32.065073
13 32.063046
14 31.849012
15 31.815973
16 31.530729
17 31.518763
18 31.169903
19 31.161244
20 30.862832
21 30.825374
22 30.815056
23 30.749981
24 30.749754
25 30.615769
26 30.582701
27 30.568169
28 30.313751
29 30.175197
30 30.083336
31 29.950293
32 29.898077
33 29.803402
34 29.717813
35 29.706029
36 29.696595
37 29.681192
38 29.669761
39 29.575409
40 29.569963
41 29.525886
42 29.480308
43 29.468395
44 29.468060
45 29.410745
46 29.355372
47 29.330560
48 29.258727
49 29.253946
50 29.233673
51 29.194457
52 29.164197
53 29.046984
54 28.895166
55 28.848353
56 28.759570
57 28.750261
58 28.748311
59 28.738666
60 28.738030
61 28.730894
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #35 of 121
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #35 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.597 0.045 0.986 +25.65 4.46 0 2 35.50/ 35.50
2 3 0.868 0.029 0.418 +24.51 4.19 13 1 34.25/ 34.25
3 7 0.302 0.514 0.032 +23.88 3.85 10 2 32.65/ 32.66
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.647686 2
2 24.509764 1
3 23.877137 2
$$
SET #6 of 32 TRIAL #36 of 121
-----------------------------
Search Euler = 321.0 23.6 105.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2672
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2501 (4.65)
Highest Score (Z-score): 32.8985 (4.01)
Lowest Score (Z-score): -7.2936 (-4.63)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.265 0.831 0.506 33.1145 4.05
2 0.933 0.472 0.932 32.4157 3.90
3 0.932 0.471 0.932 32.3979 3.90
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.114452
2 32.415748
3 32.397854
4 31.937444
5 31.930438
6 31.919895
7 31.902633
8 31.897233
9 31.709677
10 31.679820
11 31.371602
12 31.359310
13 31.249459
14 31.112680
15 31.103560
16 31.085749
17 30.981607
18 30.614667
19 30.523844
20 30.472813
21 30.180666
22 30.158102
23 29.995908
24 29.972260
25 29.805002
26 29.684320
27 29.537863
28 29.537400
29 29.503795
30 29.406123
31 29.147749
32 29.031272
33 28.925573
34 28.676589
35 28.659361
36 28.502853
37 28.441618
38 28.436144
39 28.432093
40 28.407444
41 28.385503
42 28.368909
43 28.363256
44 28.307975
45 28.289313
46 28.262625
47 28.256959
48 28.210780
49 28.137637
50 28.133791
51 28.069496
52 28.037149
53 27.998491
54 27.957607
55 27.926200
56 27.908372
57 27.844407
58 27.747174
59 27.732672
60 27.679791
61 27.663108
62 27.507548
63 27.493267
64 27.486896
65 27.414014
66 27.313951
67 27.286918
68 27.278498
69 27.277124
70 27.276309
71 27.247955
72 27.242298
73 27.124264
74 27.110708
75 27.035341
76 26.990816
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #36 of 121
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #36 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.265 0.831 0.506 +24.22 4.05 0 1 33.11/ 33.11
2 5 0.598 0.743 0.092 +23.62 3.80 14 2 31.93/ 31.94
3 10 0.906 0.982 0.555 +23.16 3.75 10 2 31.68/ 31.71
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.218399 1
2 23.622410 2
3 23.160859 2
$$
SET #6 of 32 TRIAL #37 of 121
-----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4917
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3463 (4.60)
Highest Score (Z-score): 35.5058 (4.60)
Lowest Score (Z-score): -4.36006 (-4.06)
Finding symmetry equivalents...
Done
1107 unique interpolated peaks in FTF
Storing points...
Done
1107 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.524 0.033 0.963 35.6668 4.63
2 0.525 0.033 0.964 35.6262 4.62
3 0.782 0.135 0.595 32.4803 3.94
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.666756
2 35.626205
3 32.480341
4 31.686703
5 31.669835
6 31.559226
7 31.428465
8 31.406364
9 31.394573
10 31.372617
11 30.696397
12 30.562324
13 30.111828
14 29.810530
15 29.761777
16 29.758474
17 29.740791
18 29.651408
19 29.643620
20 29.633260
21 29.591818
22 29.575271
23 29.486322
24 29.463715
25 29.398500
26 29.364561
27 29.337961
28 29.190968
29 29.168834
30 29.007988
31 29.006012
32 28.994186
33 28.986881
34 28.882905
35 28.865473
36 28.856557
37 28.839869
38 28.811133
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #37 of 121
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #37 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.524 0.033 0.963 +26.39 4.63 0 2 35.67/ 35.67
2 3 0.782 0.135 0.595 +23.43 3.94 12 1 32.48/ 32.48
3 4 0.229 0.558 0.214 +22.91 3.77 13 2 31.69/ 31.69
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.393504 2
2 23.425761 1
3 22.914409 2
$$
SET #6 of 32 TRIAL #38 of 121
-----------------------------
Search Euler = 308.4 21.1 118.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2971
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8724 (4.69)
Highest Score (Z-score): 34.1867 (4.33)
Lowest Score (Z-score): -7.16798 (-4.48)
Finding symmetry equivalents...
Done
1000 unique interpolated peaks in FTF
Storing points...
Done
1000 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.753 0.066 0.966 34.3797 4.37
2 0.754 0.067 0.966 34.3577 4.37
3 0.702 0.129 0.213 32.6034 3.99
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.379711
2 34.357683
3 32.603434
4 31.095428
5 30.852638
6 30.744786
7 30.714962
8 30.635874
9 30.541655
10 30.474019
11 30.302579
12 30.190396
13 30.186069
14 29.675243
15 29.609708
16 29.485124
17 29.454916
18 29.382600
19 29.335135
20 29.279033
21 29.232228
22 29.146038
23 29.142769
24 29.101002
25 28.914980
26 28.902221
27 28.803804
28 28.764652
29 28.678311
30 28.668041
31 28.544068
32 28.284816
33 28.174715
34 28.160775
35 28.126718
36 28.105064
37 28.102242
38 28.095865
39 27.932152
40 27.836395
41 27.835518
42 27.829651
43 27.796313
44 27.793615
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #38 of 121
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #38 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.753 0.066 0.966 +24.99 4.37 0 2 34.38/ 34.38
2 3 0.702 0.129 0.213 +24.29 3.99 7 1 32.60/ 32.60
3 5 0.539 0.833 0.494 +22.42 3.62 12 2 30.85/ 30.85
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.993555 2
2 24.293660 1
3 22.423096 2
$$
SET #6 of 32 TRIAL #39 of 121
-----------------------------
Search Euler = 75.9 72.0 336.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8908
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9439 (4.62)
Highest Score (Z-score): 33.0753 (4.14)
Lowest Score (Z-score): -6.59553 (-4.44)
Finding symmetry equivalents...
Done
1039 unique interpolated peaks in FTF
Storing points...
Done
1039 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.895 0.700 0.034 33.2006 4.17
2 0.896 0.701 0.034 33.1826 4.16
3 0.494 0.940 0.188 32.6339 4.04
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.200636
2 33.182576
3 32.633898
4 32.623130
5 32.316139
6 31.976506
7 31.511014
8 31.469681
9 30.975567
10 30.957717
11 30.915325
12 30.583059
13 30.567729
14 30.413342
15 30.359270
16 29.353458
17 29.339959
18 29.339915
19 29.335365
20 29.061062
21 29.049605
22 29.007897
23 28.957711
24 28.950540
25 28.927649
26 28.907414
27 28.708999
28 28.662336
29 28.597298
30 28.548204
31 28.479819
32 28.406394
33 28.384358
34 28.374136
35 28.356066
36 28.336548
37 28.315315
38 28.250898
39 28.250879
40 28.226283
41 28.197757
42 28.185400
43 28.182464
44 28.114117
45 28.066392
46 28.004229
47 28.003797
48 27.991072
49 27.965194
50 27.958497
51 27.914731
52 27.913948
53 27.912265
54 27.894926
55 27.894205
56 27.873328
57 27.852794
58 27.847800
59 27.845768
60 27.838654
61 27.828312
62 27.824545
63 27.811362
64 27.788972
65 27.738610
66 27.726739
67 27.719477
68 27.699098
69 27.691682
70 27.680561
71 27.678088
72 27.621286
73 27.598151
74 27.521112
75 27.518490
76 27.515420
77 27.504632
78 27.483006
79 27.472962
80 27.429748
81 27.391516
82 27.362226
83 27.353804
84 27.288222
85 27.151428
86 27.114330
87 27.111763
88 27.018475
89 26.976743
90 26.962968
91 26.960688
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #39 of 121
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #39 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.493 0.940 0.187 +24.59 4.04 0 3 32.62/ 32.63
2 1 0.895 0.700 0.034 +23.67 4.17 11 3 33.20/ 33.20
3 7 0.472 0.750 0.044 +23.33 3.80 5 2 31.51/ 31.51
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.587364 3
2 23.670038 3
3 23.326342 2
$$
SET #6 of 32 TRIAL #40 of 121
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7185
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1151 (4.76)
Highest Score (Z-score): 34.384 (4.26)
Lowest Score (Z-score): -4.37566 (-3.89)
Finding symmetry equivalents...
Done
1097 unique interpolated peaks in FTF
Storing points...
Done
1097 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.585 0.035 0.009 34.4562 4.28
2 0.592 0.045 0.007 34.1313 4.21
3 0.864 0.026 0.421 33.2941 4.03
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.456181
2 34.131252
3 33.294141
4 33.270426
5 32.866917
6 32.857287
7 32.701236
8 32.687460
9 32.630747
10 32.614923
11 32.517812
12 32.481526
13 32.217891
14 32.169249
15 32.028641
16 31.835229
17 31.713954
18 31.415408
19 31.373928
20 31.168840
21 30.961891
22 30.819766
23 30.807490
24 30.750323
25 30.689921
26 30.328769
27 30.184458
28 30.145690
29 29.967616
30 29.832733
31 29.827954
32 29.820768
33 29.808177
34 29.731687
35 29.623040
36 29.605724
37 29.566084
38 29.533744
39 29.474342
40 29.434253
41 29.414551
42 29.396597
43 29.349445
44 29.345137
45 29.338566
46 29.305103
47 29.269503
48 29.199196
49 29.138757
50 29.120697
51 29.103961
52 29.046783
53 28.937177
54 28.824768
55 28.817846
56 28.772264
57 28.744626
58 28.671858
59 28.648719
60 28.624021
61 28.548578
62 28.501664
63 28.469187
64 28.436791
65 28.176631
66 28.169529
67 28.091335
68 28.028001
69 27.960921
70 27.896135
71 27.869374
72 27.854151
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #40 of 121
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #40 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.585 0.035 0.009 +25.42 4.28 0 2 34.46/ 34.46
2 8 0.533 0.447 0.029 +24.47 3.91 9 2 32.69/ 32.70
3 12 0.605 0.744 0.890 +23.43 3.86 6 2 32.48/ 32.48
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.421184 2
2 24.470455 2
3 23.425959 2
$$
SET #6 of 32 TRIAL #41 of 121
-----------------------------
Search Euler = 273.2 82.4 310.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2574
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5901 (4.57)
Highest Score (Z-score): 34.5098 (4.36)
Lowest Score (Z-score): -6.13165 (-4.53)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.590 0.452 0.998 34.6170 4.38
2 0.446 0.878 0.083 32.8448 3.99
3 0.446 0.878 0.083 32.8338 3.99
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.617038
2 32.844832
3 32.833838
4 32.068868
5 31.313700
6 31.265373
7 30.893856
8 30.789132
9 30.689724
10 30.680634
11 30.554264
12 30.517996
13 30.473191
14 30.401107
15 30.372444
16 30.267972
17 30.036975
18 30.024128
19 30.011599
20 29.847769
21 29.647793
22 29.646202
23 29.630410
24 29.531547
25 29.486597
26 29.396020
27 29.322352
28 29.313909
29 29.262040
30 29.104410
31 29.019488
32 28.972636
33 28.843157
34 28.783028
35 28.775315
36 28.757952
37 28.650037
38 28.648716
39 28.640510
40 28.487157
41 28.457599
42 28.406073
43 28.401918
44 28.373353
45 28.339340
46 28.264294
47 28.241609
48 28.225763
49 28.209593
50 28.114763
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #41 of 121
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #41 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.590 0.452 0.998 +25.44 4.38 0 1 34.62/ 34.62
2 2 0.446 0.878 0.083 +23.56 3.99 11 2 32.84/ 32.84
3 4 0.450 0.657 0.133 +22.65 3.82 7 1 32.07/ 32.07
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.444849 1
2 23.557017 2
3 22.652964 1
$$
SET #6 of 32 TRIAL #42 of 121
-----------------------------
Search Euler = 39.9 162.7 285.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3488
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7518 (4.80)
Highest Score (Z-score): 36.1627 (4.67)
Lowest Score (Z-score): -5.08946 (-3.93)
Finding symmetry equivalents...
Done
1074 unique interpolated peaks in FTF
Storing points...
Done
1074 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.632 0.153 0.038 36.2073 4.68
2 0.966 0.942 0.517 33.9000 4.20
3 0.897 0.983 0.955 33.8821 4.20
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.207266
2 33.899974
3 33.882053
4 32.085865
5 32.084461
6 31.360679
7 31.341336
8 30.963913
9 30.960906
10 30.813422
11 30.461074
12 30.458518
13 30.383142
14 30.363402
15 30.324017
16 30.250668
17 30.224456
18 30.161126
19 30.129639
20 30.120518
21 30.048259
22 30.037328
23 29.972718
24 29.964350
25 29.881989
26 29.879619
27 29.870406
28 29.864612
29 29.787309
30 29.774348
31 29.639315
32 29.544035
33 29.534118
34 29.520309
35 29.509430
36 29.268282
37 29.258035
38 29.168131
39 29.146366
40 29.127240
41 29.043855
42 28.983451
43 28.976248
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #42 of 121
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #42 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.632 0.153 0.038 +26.19 4.68 0 1 36.21/ 36.21
2 3 0.897 0.983 0.955 +23.91 4.20 8 1 33.88/ 33.88
3 2 0.966 0.942 0.517 +23.04 4.20 16 1 33.90/ 33.90
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.185986 1
2 23.907336 1
3 23.043885 1
$$
SET #6 of 32 TRIAL #43 of 121
-----------------------------
Search Euler = 86.4 75.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3981
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2977 (4.82)
Highest Score (Z-score): 39.4883 (5.44)
Lowest Score (Z-score): -10.9546 (-5.03)
Finding symmetry equivalents...
Done
1101 unique interpolated peaks in FTF
Storing points...
Done
1101 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.578 0.970 0.996 39.5863 5.46
2 0.577 0.969 0.996 39.5721 5.45
3 0.336 0.105 0.039 35.1697 4.54
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.586321
2 39.572138
3 35.169652
4 31.272572
5 31.221597
6 31.217216
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #43 of 121
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #43 of 121
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.578 0.970 0.996 +30.50 5.46 0 2 39.59/ 39.59
2 3 0.336 0.105 0.039 +25.99 4.54 7 1 35.17/ 35.17
3 4 0.296 0.424 0.983 +22.14 3.73 10 1 31.27/ 31.27
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.502969 2
2 25.986458 1
3 22.141622 1
$$
SET #6 of 32 TRIAL #44 of 121
-----------------------------
Search Euler = 94.0 70.0 127.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0787
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3149 (5.03)
Highest Score (Z-score): 37.6447 (4.84)
Lowest Score (Z-score): -10.7427 (-4.78)
Finding symmetry equivalents...
Done
1074 unique interpolated peaks in FTF
Storing points...
Done
1074 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.586 0.971 0.984 37.8294 4.87
2 0.587 0.972 0.985 37.8104 4.87
3 0.336 0.118 0.030 36.3071 4.57
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.829387
2 37.810400
3 36.307136
4 36.295732
5 35.794680
6 34.682031
7 34.322781
8 34.283265
9 33.058722
10 32.640556
11 32.620580
12 32.177156
13 31.857885
14 31.827325
15 31.818248
16 31.749196
17 31.725690
18 31.681337
19 31.669128
20 31.609654
21 31.553130
22 31.540376
23 31.530496
24 31.307793
25 31.296038
26 31.211218
27 31.163486
28 30.905061
29 30.747452
30 30.195351
31 30.190632
32 30.177124
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #44 of 121
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #44 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.587 0.972 0.985 +26.80 4.87 0 2 37.81/ 37.83
2 4 0.337 0.118 0.031 +26.52 4.57 7 3 36.30/ 36.31
3 7 0.596 0.564 0.996 +24.29 4.18 9 1 34.32/ 34.32
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.802240 2
2 26.520776 3
3 24.289299 1
$$
SET #6 of 32 TRIAL #45 of 121
-----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5201
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1735 (4.70)
Highest Score (Z-score): 33.3253 (4.08)
Lowest Score (Z-score): -7.65096 (-4.65)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.882 0.090 0.513 33.3589 4.08
2 0.254 0.229 0.984 33.1644 4.04
3 0.255 0.229 0.985 33.1464 4.04
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.358934
2 33.164378
3 33.146365
4 32.403131
5 32.221434
6 31.607153
7 31.512016
8 31.182574
9 31.174195
10 31.104596
11 31.059288
12 31.013859
13 30.533709
14 30.397896
15 30.184071
16 29.895684
17 29.840269
18 29.811519
19 29.482295
20 29.461828
21 29.416413
22 29.406607
23 29.207035
24 29.193419
25 29.160848
26 29.117987
27 29.074495
28 29.059489
29 29.048755
30 28.988549
31 28.801028
32 28.760300
33 28.756643
34 28.725796
35 28.710079
36 28.468926
37 28.427703
38 28.417827
39 28.396469
40 28.361447
41 28.340974
42 28.333632
43 28.248771
44 28.231921
45 28.228531
46 28.227132
47 28.135776
48 28.126190
49 28.094068
50 28.040568
51 27.977472
52 27.966400
53 27.965006
54 27.920893
55 27.914560
56 27.910097
57 27.898721
58 27.883019
59 27.876866
60 27.807470
61 27.805195
62 27.790114
63 27.780796
64 27.760865
65 27.758630
66 27.748306
67 27.664361
68 27.657764
69 27.646923
70 27.603299
71 27.598033
72 27.578739
73 27.555540
74 27.509370
75 27.461943
76 27.411779
77 27.387657
78 27.361718
79 27.347012
80 27.306436
81 27.284411
82 27.210960
83 27.153646
84 27.150859
85 27.150786
86 27.135367
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #45 of 121
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #45 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.255 0.229 0.985 +24.13 4.04 0 2 33.15/ 33.16
2 4 0.458 0.139 0.912 +23.31 3.88 6 1 32.40/ 32.40
3 10 0.685 0.126 0.540 +22.81 3.60 15 2 31.10/ 31.10
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.134793 2
2 23.312893 1
3 22.813920 2
$$
SET #6 of 32 TRIAL #46 of 121
-----------------------------
Search Euler = 125.9 5.9 112.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1504
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8355 (4.79)
Highest Score (Z-score): 34.1528 (4.24)
Lowest Score (Z-score): -8.57306 (-4.68)
Finding symmetry equivalents...
Done
1026 unique interpolated peaks in FTF
Storing points...
Done
1026 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.099 0.102 0.059 34.2006 4.25
2 0.098 0.101 0.059 34.1513 4.24
3 0.427 0.028 0.523 33.7751 4.16
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.200631
2 34.151269
3 33.775095
4 33.772514
5 33.652747
6 32.670957
7 31.962470
8 31.946335
9 31.874528
10 31.844366
11 31.812740
12 31.497394
13 31.227026
14 31.205131
15 30.897672
16 30.848617
17 30.847729
18 30.538794
19 30.411122
20 30.197693
21 29.971850
22 29.971619
23 29.956735
24 29.665835
25 29.612197
26 29.596873
27 29.407810
28 29.385076
29 29.343142
30 29.316549
31 29.293171
32 29.241969
33 29.124541
34 29.122560
35 29.122098
36 28.953604
37 28.933401
38 28.910408
39 28.905425
40 28.816278
41 28.761059
42 28.758695
43 28.755118
44 28.651025
45 28.540054
46 28.518920
47 28.491399
48 28.468494
49 28.443922
50 28.441422
51 28.397737
52 28.353689
53 28.314782
54 28.312267
55 28.278911
56 28.236860
57 28.037913
58 28.027949
59 28.016585
60 27.986737
61 27.956857
62 27.955526
63 27.931581
64 27.859984
65 27.678197
66 27.670568
67 27.663872
68 27.599909
69 27.595801
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #46 of 121
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #46 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.098 0.101 0.059 +24.03 4.24 0 3 34.15/ 34.20
2 8 0.631 0.337 0.938 +22.99 3.78 11 3 31.95/ 31.96
3 11 0.944 0.606 0.775 +22.65 3.75 10 1 31.81/ 31.81
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.028503 3
2 22.987986 3
3 22.645145 1
$$
SET #6 of 32 TRIAL #47 of 121
-----------------------------
Search Euler = 73.4 164.9 301.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6508
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1408 (4.66)
Highest Score (Z-score): 33.7697 (4.21)
Lowest Score (Z-score): -5.45059 (-4.20)
Finding symmetry equivalents...
Done
995 unique interpolated peaks in FTF
Storing points...
Done
995 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.872 0.031 0.420 33.8658 4.23
2 0.600 0.111 0.047 33.0591 4.06
3 0.600 0.112 0.047 33.0474 4.06
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.865764
2 33.059101
3 33.047401
4 32.694489
5 32.679178
6 32.569088
7 32.323790
8 32.319545
9 32.247605
10 32.227740
11 32.205214
12 31.938910
13 31.928455
14 31.765054
15 31.676479
16 31.525939
17 31.411705
18 31.197626
19 30.913245
20 30.874259
21 30.670856
22 30.669345
23 30.667380
24 30.646096
25 30.528588
26 30.399538
27 30.360101
28 30.352258
29 30.321008
30 30.302821
31 30.212478
32 30.158372
33 30.092163
34 29.947315
35 29.929602
36 29.856286
37 29.639441
38 29.524835
39 29.516090
40 29.333771
41 29.315741
42 29.306321
43 29.185819
44 28.970220
45 28.936813
46 28.926191
47 28.925626
48 28.676469
49 28.562584
50 28.461887
51 28.436034
52 28.404267
53 28.397218
54 28.296170
55 28.291033
56 28.232608
57 28.196639
58 27.972368
59 27.957551
60 27.835845
61 27.830338
62 27.818691
63 27.763322
64 27.580171
65 27.572343
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #47 of 121
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #47 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.872 0.031 0.420 +24.20 4.23 0 1 33.87/ 33.87
2 2 0.600 0.111 0.047 +24.19 4.06 12 2 33.06/ 33.06
3 7 0.599 0.738 0.883 +23.45 3.90 14 2 32.32/ 32.32
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.200522 1
2 24.192159 2
3 23.453370 2
$$
SET #6 of 32 TRIAL #48 of 121
-----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6191
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0105 (4.81)
Highest Score (Z-score): 34.5828 (4.28)
Lowest Score (Z-score): -7.24254 (-4.42)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.611 0.082 0.201 34.6899 4.30
2 0.611 0.083 0.201 34.6519 4.29
3 0.603 0.344 0.223 33.3575 4.02
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.689921
2 34.651903
3 33.357478
4 33.329606
5 32.929372
6 32.697209
7 32.697009
8 32.668429
9 32.668294
10 32.561549
11 32.530640
12 32.498665
13 32.260875
14 32.054030
15 31.865307
16 31.820884
17 31.812984
18 31.694392
19 31.446010
20 31.222822
21 31.107700
22 31.082855
23 31.028348
24 31.000727
25 30.674879
26 30.594831
27 30.578102
28 30.527845
29 30.427229
30 30.425339
31 30.351314
32 30.240267
33 30.217358
34 30.099192
35 30.049709
36 30.002151
37 30.001498
38 29.927903
39 29.892889
40 29.878697
41 29.830763
42 29.602284
43 29.588032
44 29.564043
45 29.530699
46 29.382974
47 29.375110
48 29.366336
49 29.223274
50 29.175370
51 29.131443
52 29.098647
53 28.869020
54 28.850054
55 28.779996
56 28.697347
57 28.675373
58 28.670470
59 28.436711
60 28.401487
61 28.301321
62 28.255429
63 28.253790
64 28.250077
65 28.238729
66 28.217959
67 28.090064
68 28.035483
69 28.011412
70 28.010394
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #48 of 121
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #48 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.611 0.083 0.201 +24.81 4.29 0 2 34.65/ 34.69
2 7 0.421 0.517 0.948 +23.95 3.88 11 2 32.70/ 32.70
3 4 0.603 0.344 0.223 +23.75 4.02 5 2 33.33/ 33.36
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.809868 2
2 23.952825 2
3 23.745987 2
$$
SET #6 of 32 TRIAL #49 of 121
-----------------------------
Search Euler = 21.7 165.1 262.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9899
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0504 (4.92)
Highest Score (Z-score): 34.7242 (4.41)
Lowest Score (Z-score): -8.63031 (-4.41)
Finding symmetry equivalents...
Done
1063 unique interpolated peaks in FTF
Storing points...
Done
1063 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.626 0.149 0.030 34.9110 4.45
2 0.627 0.150 0.031 34.9059 4.45
3 0.618 0.079 0.990 34.6153 4.39
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.910962
2 34.905929
3 34.615318
4 34.265031
5 34.247291
6 33.654852
7 33.157796
8 32.959282
9 32.941406
10 32.128500
11 32.120353
12 31.183272
13 31.174953
14 30.938381
15 30.639040
16 30.600572
17 30.381169
18 30.365355
19 29.828679
20 29.777463
21 29.646304
22 29.642194
23 29.544186
24 29.481859
25 29.181533
26 29.145006
27 29.118647
28 28.994783
29 28.974624
30 28.763667
31 28.627926
32 28.412679
33 28.333693
34 28.291400
35 28.282731
36 28.248636
37 28.228539
38 28.186343
39 28.071800
40 28.061072
41 27.982872
42 27.928288
43 27.908716
44 27.842716
45 27.828919
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #49 of 121
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #49 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.626 0.149 0.030 +24.45 4.45 0 2 34.91/ 34.91
2 4 0.904 0.000 0.957 +24.41 4.32 8 2 34.27/ 34.27
3 3 0.618 0.079 0.990 +24.36 4.39 2 1 34.62/ 34.62
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.452440 2
2 24.405145 2
3 24.364339 1
$$
SET #6 of 32 TRIAL #50 of 121
-----------------------------
Search Euler = 78.6 78.4 329.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.311
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5963 (4.65)
Highest Score (Z-score): 31.9061 (3.94)
Lowest Score (Z-score): -5.67825 (-4.15)
Finding symmetry equivalents...
Done
1060 unique interpolated peaks in FTF
Storing points...
Done
1060 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 103 sites over 67.5% of top
103 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.512 0.965 0.203 32.0538 3.97
2 0.511 0.964 0.203 32.0272 3.97
3 0.482 0.757 0.049 31.5725 3.87
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.053826
2 32.027197
3 31.572498
4 31.414378
5 31.406863
6 30.411603
7 30.404830
8 30.275270
9 30.028771
10 29.995661
11 29.741503
12 29.715756
13 29.528323
14 29.517256
15 29.506338
16 29.478008
17 29.402145
18 29.375718
19 29.359113
20 29.166641
21 29.140229
22 29.133392
23 29.128027
24 29.120514
25 29.066388
26 28.848288
27 28.827533
28 28.822253
29 28.815995
30 28.797081
31 28.782857
32 28.775364
33 28.769106
34 28.767797
35 28.688324
36 28.677722
37 28.656993
38 28.653710
39 28.635787
40 28.607341
41 28.584946
42 28.545713
43 28.504893
44 28.468684
45 28.463326
46 28.404705
47 28.253433
48 28.080905
49 28.074583
50 28.068534
51 28.005941
52 27.935696
53 27.877161
54 27.810380
55 27.583301
56 27.570759
57 27.286970
58 27.238052
59 27.086864
60 27.054306
61 26.981433
62 26.960165
63 26.877994
64 26.869995
65 26.867762
66 26.741530
67 26.740033
68 26.733574
69 26.725041
70 26.716480
71 26.652237
72 26.648192
73 26.610609
74 26.599628
75 26.573411
76 26.558283
77 26.551912
78 26.529983
79 26.521602
80 26.509356
81 26.461411
82 26.456884
83 26.431789
84 26.423439
85 26.420143
86 26.413847
87 26.390710
88 26.370240
89 26.357304
90 26.349180
91 26.299653
92 26.257731
93 26.245469
94 26.237242
95 26.235552
96 26.220417
97 26.164400
98 26.134937
99 26.123486
100 26.119317
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #50 of 121
0% 100%
|==| DONE
Top 103 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #50 of 121
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.511 0.964 0.203 +23.20 3.97 0 2 32.03/ 32.05
2 5 0.428 0.126 0.620 +23.17 3.83 12 2 31.41/ 31.41
3 3 0.482 0.757 0.049 +23.00 3.87 5 1 31.57/ 31.57
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.200687 2
2 23.166668 2
3 23.000011 1
$$
SET #6 of 32 TRIAL #51 of 121
-----------------------------
Search Euler = 62.4 163.0 301.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3132
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5883 (4.68)
Highest Score (Z-score): 36.125 (4.81)
Lowest Score (Z-score): -6.30693 (-4.25)
Finding symmetry equivalents...
Done
1018 unique interpolated peaks in FTF
Storing points...
Done
1018 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.633 0.138 0.051 36.2964 4.85
2 0.633 0.139 0.051 36.2882 4.85
3 0.967 0.948 0.510 32.0719 3.95
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.296408
2 36.288161
3 32.071917
4 31.992820
5 31.991293
6 31.695741
7 31.641999
8 31.247074
9 30.835426
10 30.831071
11 30.659795
12 30.460152
13 30.433461
14 30.330245
15 29.879408
16 29.818133
17 29.798682
18 29.729935
19 29.703516
20 29.650919
21 29.512700
22 29.174703
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #51 of 121
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #51 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.633 0.138 0.051 +26.71 4.85 0 2 36.30/ 36.30
2 4 0.792 0.880 0.234 +23.05 3.93 10 2 31.99/ 31.99
3 6 0.895 0.025 0.430 +22.86 3.87 12 2 31.70/ 31.70
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.713223 2
2 23.050917 2
3 22.864817 2
$$
SET #6 of 32 TRIAL #52 of 121
-----------------------------
Search Euler = 30.5 165.3 261.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6115
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5325 (4.76)
Highest Score (Z-score): 37.6233 (5.06)
Lowest Score (Z-score): -6.9563 (-4.31)
Finding symmetry equivalents...
Done
1068 unique interpolated peaks in FTF
Storing points...
Done
1068 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.601 0.056 0.989 37.8555 5.11
2 0.601 0.056 0.990 37.8460 5.11
3 0.897 0.007 0.952 32.8624 4.06
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.855501
2 37.845981
3 32.862361
4 32.154946
5 32.115227
6 32.110639
7 32.095535
8 31.572496
9 31.567318
10 31.522656
11 31.459692
12 31.105749
13 31.011176
14 30.998018
15 30.778470
16 30.280408
17 30.257139
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #52 of 121
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #52 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.601 0.056 0.990 +28.01 5.11 0 2 37.85/ 37.86
2 9 0.109 0.191 0.112 +23.20 3.79 10 2 31.57/ 31.57
3 6 0.827 0.507 0.296 +23.08 3.90 10 3 32.11/ 32.12
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.007350 2
2 23.198772 2
3 23.084577 3
$$
SET #6 of 32 TRIAL #53 of 121
-----------------------------
Search Euler = 150.1 10.3 91.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9341
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1911 (4.81)
Highest Score (Z-score): 33.9767 (4.32)
Lowest Score (Z-score): -9.77402 (-4.77)
Finding symmetry equivalents...
Done
1090 unique interpolated peaks in FTF
Storing points...
Done
1090 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.065 0.184 0.571 34.1851 4.36
2 0.639 0.340 0.939 32.9708 4.11
3 0.637 0.339 0.939 32.9222 4.10
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.185104
2 32.970810
3 32.922167
4 32.484245
5 32.472392
6 32.205212
7 32.183394
8 31.922400
9 31.892871
10 31.626224
11 31.305409
12 30.617023
13 29.694804
14 29.681574
15 29.511904
16 29.166558
17 29.124387
18 29.112965
19 29.044928
20 29.011220
21 28.939016
22 28.821650
23 28.798885
24 28.786178
25 28.690379
26 28.637320
27 28.635489
28 28.625741
29 28.531306
30 28.400944
31 28.389066
32 28.234643
33 28.208492
34 28.074370
35 28.066644
36 28.022296
37 27.994146
38 27.981351
39 27.972192
40 27.886742
41 27.878896
42 27.868512
43 27.843843
44 27.791675
45 27.748258
46 27.711783
47 27.706408
48 27.684617
49 27.674989
50 27.674855
51 27.649640
52 27.644291
53 27.632044
54 27.627995
55 27.623224
56 27.552133
57 27.546752
58 27.529127
59 27.515960
60 27.501334
61 27.457294
62 27.433745
63 27.412089
64 27.400481
65 27.376178
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #53 of 121
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #53 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.065 0.184 0.571 +24.26 4.36 0 1 34.19/ 34.19
2 2 0.639 0.340 0.939 +24.26 4.11 13 2 32.97/ 32.97
3 8 0.778 0.287 0.480 +22.88 3.89 8 1 31.92/ 31.92
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.260900 1
2 24.258165 2
3 22.884015 1
$$
SET #6 of 32 TRIAL #54 of 121
-----------------------------
Search Euler = 78.5 59.8 336.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7099
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4762 (4.60)
Highest Score (Z-score): 32.3489 (4.11)
Lowest Score (Z-score): -4.72623 (-3.96)
Finding symmetry equivalents...
Done
1144 unique interpolated peaks in FTF
Storing points...
Done
1144 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 101 sites over 67.5% of top
101 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.974 0.613 0.993 32.5261 4.15
2 0.973 0.613 0.993 32.4766 4.13
3 0.745 0.622 0.989 31.3708 3.89
#SITES = 101: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.526139
2 32.476608
3 31.370798
4 31.364035
5 31.093108
6 30.585439
7 30.560845
8 30.268159
9 30.245284
10 30.017524
11 29.720109
12 29.661483
13 29.597322
14 29.566217
15 29.511761
16 29.469904
17 29.242874
18 29.216447
19 29.183051
20 29.150282
21 29.140681
22 28.824223
23 28.812849
24 28.785280
25 28.601675
26 28.492455
27 28.491757
28 28.457425
29 28.404850
30 28.392255
31 28.381390
32 28.238966
33 28.113168
34 28.103748
35 28.066071
36 28.049426
37 28.025529
38 28.002246
39 27.991171
40 27.970160
41 27.966836
42 27.962309
43 27.950408
44 27.913230
45 27.897224
46 27.817161
47 27.809997
48 27.798911
49 27.704072
50 27.689128
51 27.612046
52 27.602154
53 27.583171
54 27.506403
55 27.466925
56 27.298979
57 27.265922
58 27.205655
59 27.122548
60 27.109228
61 27.082041
62 27.046418
63 27.044576
64 27.035050
65 27.031481
66 26.992052
67 26.990081
68 26.979427
69 26.957613
70 26.931462
71 26.926616
72 26.907248
73 26.896021
74 26.885377
75 26.837208
76 26.815273
77 26.810064
78 26.796538
79 26.731431
80 26.672117
81 26.670563
82 26.665514
83 26.664765
84 26.645548
85 26.594723
86 26.565153
87 26.555525
88 26.553335
89 26.540594
90 26.540555
91 26.538677
92 26.524262
93 26.513824
94 26.490118
95 26.481024
96 26.474841
97 26.461398
98 26.409088
99 26.348558
100 26.346388
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #54 of 121
0% 100%
|==| DONE
Top 101 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #54 of 121
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.974 0.613 0.993 +24.19 4.15 0 2 32.53/ 32.53
2 4 0.744 0.622 0.989 +22.77 3.89 5 2 31.36/ 31.37
3 7 0.473 0.924 0.189 +22.62 3.72 9 2 30.56/ 30.59
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.191914 2
2 22.773994 2
3 22.616768 2
$$
SET #6 of 32 TRIAL #55 of 121
-----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.004
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1082 (4.86)
Highest Score (Z-score): 38.7755 (5.29)
Lowest Score (Z-score): -7.96731 (-4.34)
Finding symmetry equivalents...
Done
1042 unique interpolated peaks in FTF
Storing points...
Done
1042 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.846 0.009 0.543 38.8844 5.31
2 0.760 0.058 0.431 34.3390 4.37
3 0.721 0.500 0.041 33.9256 4.29
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.884430
2 34.339043
3 33.925626
4 33.246269
5 32.858143
6 32.833062
7 32.674209
8 32.091489
9 32.061593
10 31.933006
11 31.834022
12 31.529468
13 30.688054
14 30.677068
15 30.532984
16 30.516351
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #55 of 121
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #55 of 121
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.846 0.009 0.543 +27.15 5.31 0 1 38.88/ 38.88
2 6 0.039 0.042 0.444 +24.47 4.06 5 2 32.83/ 32.86
3 2 0.760 0.058 0.431 +24.37 4.37 4 1 34.34/ 34.34
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.147366 1
2 24.466157 2
3 24.371211 1
$$
SET #6 of 32 TRIAL #56 of 121
-----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4733
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.21 (5.04)
Highest Score (Z-score): 35.2442 (4.57)
Lowest Score (Z-score): -6.8024 (-3.78)
Finding symmetry equivalents...
Done
919 unique interpolated peaks in FTF
Storing points...
Done
919 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.690 0.056 0.561 35.3047 4.59
2 0.294 0.083 0.947 34.9410 4.51
3 0.376 0.046 0.087 32.8503 4.10
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.304717
2 34.940994
3 32.850256
4 32.140047
5 31.666243
6 31.503026
7 31.035197
8 31.010098
9 30.698915
10 30.672011
11 30.551804
12 30.233402
13 30.224275
14 29.998900
15 29.887904
16 29.831880
17 29.652649
18 29.614044
19 29.561495
20 29.517960
21 29.423135
22 29.408434
23 29.001782
24 28.836719
25 28.818286
26 28.764843
27 28.616767
28 28.536255
29 28.285648
30 28.262130
31 28.251495
32 28.131239
33 28.127406
34 28.103846
35 28.049066
36 28.030840
37 28.013321
38 28.008548
39 28.002052
40 27.888102
41 27.869154
42 27.853753
43 27.839816
44 27.829425
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #56 of 121
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #56 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.690 0.056 0.561 +25.17 4.59 0 1 35.30/ 35.30
2 3 0.376 0.046 0.087 +24.27 4.10 14 1 32.85/ 32.85
3 2 0.294 0.083 0.947 +24.24 4.51 14 1 34.94/ 34.94
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.170053 1
2 24.272843 1
3 24.238072 1
$$
SET #6 of 32 TRIAL #57 of 121
-----------------------------
Search Euler = 81.7 77.8 320.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1449
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8249 (4.49)
Highest Score (Z-score): 32.9004 (4.25)
Lowest Score (Z-score): -6.4035 (-4.51)
Finding symmetry equivalents...
Done
1096 unique interpolated peaks in FTF
Storing points...
Done
1096 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.680 0.780 0.902 32.9280 4.26
2 0.227 0.122 0.159 32.7919 4.22
3 0.932 0.686 0.863 32.5011 4.16
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.928036
2 32.791924
3 32.501099
4 32.493586
5 31.086218
6 31.080775
7 30.655573
8 30.616153
9 30.585532
10 30.332210
11 30.316541
12 30.285152
13 30.245029
14 30.222859
15 30.141250
16 30.081842
17 29.956339
18 29.775629
19 29.741614
20 29.651644
21 29.650291
22 29.630099
23 29.474054
24 29.465880
25 29.449345
26 29.446722
27 29.397183
28 29.047214
29 29.028691
30 29.005584
31 28.903447
32 28.874349
33 28.642500
34 28.641428
35 28.620069
36 28.364624
37 28.311922
38 28.177563
39 28.072445
40 28.071751
41 28.063579
42 28.061430
43 28.014148
44 27.775650
45 27.732981
46 27.688381
47 27.683374
48 27.538088
49 27.483504
50 27.478251
51 27.433800
52 27.414185
53 27.409888
54 27.401996
55 27.368650
56 27.313373
57 27.234202
58 27.214674
59 27.017821
60 26.982435
61 26.959412
62 26.956239
63 26.954016
64 26.925680
65 26.852716
66 26.852435
67 26.789761
68 26.786244
69 26.780158
70 26.770640
71 26.752251
72 26.749221
73 26.747753
74 26.719963
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #57 of 121
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #57 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.680 0.780 0.902 +24.55 4.26 0 1 32.93/ 32.93
2 2 0.227 0.122 0.159 +24.27 4.22 11 1 32.79/ 32.79
3 4 0.932 0.686 0.863 +24.09 4.16 7 2 32.49/ 32.50
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.545976 1
2 24.266949 1
3 24.093566 2
$$
SET #6 of 32 TRIAL #58 of 121
-----------------------------
Search Euler = 246.6 81.3 349.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0681
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3746 (4.89)
Highest Score (Z-score): 33.2757 (4.28)
Lowest Score (Z-score): -7.84826 (-4.14)
Finding symmetry equivalents...
Done
900 unique interpolated peaks in FTF
Storing points...
Done
900 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.153 0.940 0.041 33.3330 4.29
2 0.041 0.575 0.127 31.4593 3.91
3 0.041 0.575 0.126 31.4415 3.90
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.332973
2 31.459325
3 31.441502
4 31.440121
5 31.010721
6 30.963208
7 30.858448
8 30.686988
9 29.552780
10 29.325057
11 29.277599
12 29.145899
13 29.144690
14 28.688854
15 28.354494
16 28.248004
17 28.241241
18 28.135061
19 28.133389
20 28.052978
21 27.945663
22 27.898382
23 27.894786
24 27.869712
25 27.819170
26 27.807433
27 27.797802
28 27.774484
29 27.750958
30 27.742419
31 27.677845
32 27.649894
33 27.641087
34 27.628165
35 27.412551
36 27.400721
37 27.399455
38 27.396414
39 27.357023
40 27.113515
41 27.102282
42 27.098537
43 27.095240
44 27.086982
45 27.057763
46 27.043928
47 27.039981
48 26.898014
49 26.829946
50 26.808333
51 26.724577
52 26.704223
53 26.671255
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #58 of 121
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #58 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.153 0.940 0.041 +24.31 4.29 0 1 33.33/ 33.33
2 4 0.965 0.012 0.368 +22.91 3.90 10 1 31.44/ 31.44
3 2 0.041 0.575 0.127 +22.13 3.91 8 3 31.46/ 31.46
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.308556 1
2 22.914628 1
3 22.130901 3
$$
SET #6 of 32 TRIAL #59 of 121
-----------------------------
Search Euler = 84.0 171.3 300.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1709
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6721 (4.60)
Highest Score (Z-score): 36.0696 (4.87)
Lowest Score (Z-score): -5.28227 (-4.12)
Finding symmetry equivalents...
Done
1019 unique interpolated peaks in FTF
Storing points...
Done
1019 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.636 0.872 0.125 36.1341 4.88
2 0.307 0.074 0.578 34.6447 4.56
3 0.307 0.074 0.579 34.6054 4.55
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.134095
2 34.644706
3 34.605427
4 33.886481
5 31.449510
6 31.426903
7 31.233750
8 31.176378
9 31.150635
10 31.033998
11 31.006673
12 30.983873
13 30.955909
14 30.834947
15 30.174100
16 30.169165
17 30.165122
18 30.113658
19 30.108656
20 30.045254
21 29.815666
22 29.766662
23 29.766362
24 29.734139
25 29.731265
26 29.685631
27 29.584070
28 29.475853
29 29.464578
30 29.355252
31 29.334496
32 29.303117
33 29.221319
34 29.212880
35 29.206396
36 29.177413
37 29.119339
38 29.093436
39 29.086443
40 28.912260
41 28.889606
42 28.871155
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #59 of 121
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #59 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.636 0.872 0.125 +27.05 4.88 0 1 36.13/ 36.13
2 2 0.307 0.074 0.578 +25.66 4.56 15 2 34.64/ 34.64
3 4 0.627 0.149 0.173 +24.66 4.39 6 1 33.89/ 33.89
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.054633 1
2 25.663992 2
3 24.656902 1
$$
SET #6 of 32 TRIAL #60 of 121
-----------------------------
Search Euler = 164.1 177.3 30.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.779
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5857 (4.90)
Highest Score (Z-score): 36.3139 (4.84)
Lowest Score (Z-score): -11.9903 (-5.01)
Finding symmetry equivalents...
Done
1038 unique interpolated peaks in FTF
Storing points...
Done
1038 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.903 0.041 0.432 36.4385 4.87
2 0.903 0.041 0.432 36.4091 4.86
3 0.301 0.067 0.579 33.1132 4.19
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.438502
2 36.409102
3 33.113178
4 32.358463
5 32.307566
6 32.120383
7 32.088636
8 32.046276
9 32.012545
10 31.599727
11 31.372672
12 31.371330
13 31.234378
14 31.056792
15 31.022812
16 30.649830
17 30.060885
18 30.003855
19 29.776669
20 29.747548
21 29.559632
22 29.411608
23 29.408316
24 29.053152
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #60 of 121
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #60 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.903 0.041 0.432 +28.40 4.86 0 2 36.41/ 36.44
2 7 0.548 0.447 0.026 +24.05 3.98 13 3 32.09/ 32.12
3 3 0.301 0.067 0.579 +23.91 4.19 9 1 33.11/ 33.11
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.398936 2
2 24.049859 3
3 23.912686 1
$$
SET #6 of 32 TRIAL #61 of 121
-----------------------------
Search Euler = 236.1 89.9 354.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.314
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3269 (4.83)
Highest Score (Z-score): 30.699 (3.80)
Lowest Score (Z-score): -6.77147 (-3.95)
Finding symmetry equivalents...
Done
871 unique interpolated peaks in FTF
Storing points...
Done
871 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 108 sites over 67.5% of top
108 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.391 0.993 0.988 30.7463 3.81
2 0.284 0.978 0.488 30.4961 3.76
3 0.270 0.971 0.479 30.1217 3.68
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.746338
2 30.496052
3 30.121727
4 29.968414
5 29.942716
6 29.938002
7 29.495704
8 29.346834
9 28.952732
10 28.837440
11 28.827353
12 28.569050
13 28.541032
14 28.438075
15 28.267531
16 28.225967
17 28.201699
18 28.143341
19 27.909858
20 27.887278
21 27.758117
22 27.722746
23 27.714905
24 27.704873
25 27.697229
26 27.686532
27 27.664656
28 27.628782
29 27.600556
30 27.577500
31 27.577422
32 27.571610
33 27.558478
34 27.549108
35 27.532091
36 27.463016
37 27.358803
38 27.354602
39 27.263964
40 27.256824
41 27.237043
42 26.882311
43 26.769473
44 26.702047
45 26.407124
46 26.384487
47 26.305786
48 26.221662
49 26.199883
50 26.185556
51 26.178279
52 26.176589
53 26.057418
54 26.033495
55 26.031435
56 25.974905
57 25.931832
58 25.831249
59 25.801844
60 25.779724
61 25.774691
62 25.774659
63 25.763710
64 25.719820
65 25.718454
66 25.696061
67 25.692009
68 25.663734
69 25.627355
70 25.603215
71 25.561456
72 25.555446
73 25.554953
74 25.512477
75 25.501512
76 25.464282
77 25.439537
78 25.409514
79 25.402421
80 25.386506
81 25.374165
82 25.354489
83 25.353438
84 25.335039
85 25.319056
86 25.316078
87 25.305767
88 25.299733
89 25.298614
90 25.288864
91 25.280559
92 25.272187
93 25.251441
94 25.232186
95 25.175405
96 25.166602
97 25.121464
98 25.099618
99 25.079354
100 25.071079
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #61 of 121
0% 100%
|==| DONE
Top 108 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #61 of 121
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 65 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.554 0.810 0.180 +21.26 3.65 0 2 29.94/ 29.94
2 9 0.439 0.356 0.781 +20.87 3.44 12 1 28.95/ 28.95
3 2 0.284 0.978 0.488 +20.86 3.76 11 4 30.50/ 30.50
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.259270 2
2 20.868003 1
3 20.857406 4
$$
SET #6 of 32 TRIAL #62 of 121
-----------------------------
Search Euler = 276.7 112.6 124.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7826
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7319 (4.79)
Highest Score (Z-score): 31.8011 (3.98)
Lowest Score (Z-score): -10.2992 (-4.81)
Finding symmetry equivalents...
Done
991 unique interpolated peaks in FTF
Storing points...
Done
991 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.873 0.086 0.505 31.8784 4.00
2 0.232 0.229 0.972 31.5421 3.93
3 0.233 0.230 0.973 31.5212 3.92
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.878442
2 31.542096
3 31.521162
4 31.449965
5 31.427705
6 31.183933
7 30.955899
8 30.949899
9 30.306709
10 29.824180
11 29.809790
12 29.781637
13 29.764059
14 29.553079
15 29.451283
16 29.397963
17 29.391786
18 29.376539
19 29.253624
20 29.134448
21 29.130165
22 29.072761
23 28.989009
24 28.869235
25 28.816042
26 28.701358
27 28.499672
28 28.279112
29 28.265317
30 28.175317
31 28.134556
32 28.133177
33 27.964498
34 27.822941
35 27.781103
36 27.582609
37 27.572406
38 27.394772
39 27.375535
40 27.227889
41 27.122124
42 27.109514
43 27.105237
44 27.078027
45 27.040999
46 27.026772
47 27.003770
48 26.935532
49 26.932564
50 26.872311
51 26.827398
52 26.808437
53 26.807198
54 26.612279
55 26.579991
56 26.525077
57 26.454159
58 26.430983
59 26.367298
60 26.342879
61 26.328389
62 26.317759
63 26.282511
64 26.275281
65 26.215752
66 26.214146
67 26.201979
68 26.185365
69 26.183024
70 26.137933
71 26.121223
72 26.057722
73 26.042824
74 26.014309
75 26.003880
76 25.930155
77 25.867591
78 25.794303
79 25.780857
80 25.715830
81 25.714912
82 25.706776
83 25.677222
84 25.676924
85 25.658877
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #62 of 121
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #62 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.247 0.666 0.932 +22.42 3.91 0 2 31.43/ 31.45
2 2 0.232 0.229 0.972 +22.07 3.93 9 4 31.54/ 31.54
3 14 0.242 0.331 0.210 +21.20 3.51 11 1 29.55/ 29.55
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.420256 2
2 22.072935 4
3 21.195107 1
$$
SET #6 of 32 TRIAL #63 of 121
-----------------------------
Search Euler = 249.8 82.3 342.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0962
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1644 (4.86)
Highest Score (Z-score): 33.2154 (4.33)
Lowest Score (Z-score): -8.08279 (-4.16)
Finding symmetry equivalents...
Done
909 unique interpolated peaks in FTF
Storing points...
Done
909 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.379 0.163 0.204 33.3215 4.35
2 0.051 0.579 0.137 32.2102 4.12
3 0.153 0.951 0.041 32.0687 4.09
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.321459
2 32.210174
3 32.068688
4 31.694032
5 30.663159
6 30.087280
7 29.863887
8 29.721100
9 29.701625
10 29.684280
11 28.763589
12 28.761230
13 28.655527
14 28.378624
15 27.968602
16 27.926066
17 27.673996
18 27.382423
19 27.343447
20 27.335196
21 27.314599
22 27.313094
23 27.189665
24 27.179433
25 27.153621
26 27.105871
27 27.011415
28 26.994454
29 26.949383
30 26.946617
31 26.944188
32 26.941947
33 26.941718
34 26.909206
35 26.901551
36 26.769781
37 26.758416
38 26.743817
39 26.669522
40 26.668747
41 26.667974
42 26.667036
43 26.660781
44 26.654981
45 26.608627
46 26.547269
47 26.529762
48 26.490757
49 26.489679
50 26.486867
51 26.483839
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #63 of 121
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #63 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.379 0.163 0.204 +24.01 4.35 0 1 33.32/ 33.32
2 2 0.051 0.579 0.137 +23.54 4.12 10 2 32.21/ 32.21
3 3 0.153 0.951 0.041 +23.06 4.09 5 1 32.07/ 32.07
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.010635 1
2 23.536729 2
3 23.058902 1
$$
SET #6 of 32 TRIAL #64 of 121
-----------------------------
Search Euler = 268.8 109.9 119.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6979
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8926 (4.79)
Highest Score (Z-score): 32.3164 (4.06)
Lowest Score (Z-score): -5.86353 (-3.92)
Finding symmetry equivalents...
Done
955 unique interpolated peaks in FTF
Storing points...
Done
955 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.424 0.175 0.919 32.3792 4.07
2 0.227 0.223 0.968 32.1947 4.03
3 0.226 0.223 0.967 32.1303 4.02
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.379198
2 32.194685
3 32.130252
4 31.878227
5 31.746064
6 31.653752
7 31.327944
8 31.213515
9 30.759593
10 30.744625
11 30.733792
12 30.409227
13 30.146298
14 30.119509
15 29.859696
16 29.773528
17 29.524711
18 29.064389
19 28.841455
20 28.574351
21 28.557576
22 28.379921
23 28.275835
24 28.209035
25 28.196643
26 28.072544
27 28.066049
28 27.990650
29 27.952191
30 27.951450
31 27.946259
32 27.941100
33 27.918081
34 27.898693
35 27.864809
36 27.801620
37 27.789641
38 27.781048
39 27.657885
40 27.625916
41 27.606477
42 27.553691
43 27.522599
44 27.516296
45 27.514591
46 27.513415
47 27.492785
48 27.476851
49 27.441763
50 27.419284
51 27.306899
52 27.298568
53 27.218707
54 27.217052
55 27.077019
56 27.014788
57 26.944406
58 26.930944
59 26.918448
60 26.907767
61 26.773662
62 26.772398
63 26.763386
64 26.761165
65 26.755327
66 26.719446
67 26.687345
68 26.649330
69 26.490520
70 26.447282
71 26.440913
72 26.411800
73 26.397944
74 26.393498
75 26.368820
76 26.352385
77 26.338002
78 26.325321
79 26.155588
80 26.154295
81 26.088469
82 26.048154
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #64 of 121
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #64 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.424 0.175 0.919 +23.15 4.07 0 1 32.38/ 32.38
2 3 0.226 0.223 0.967 +22.64 4.02 5 3 32.13/ 32.19
3 4 0.245 0.666 0.947 +22.58 3.97 10 2 31.88/ 31.88
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.145683 1
2 22.644247 3
3 22.584906 2
$$
SET #6 of 32 TRIAL #65 of 121
-----------------------------
Search Euler = 196.2 173.0 240.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2155
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0464 (4.73)
Highest Score (Z-score): 32.7236 (4.16)
Lowest Score (Z-score): -4.73256 (-3.76)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.611 0.965 0.538 32.8756 4.19
2 0.846 0.986 0.536 32.6942 4.15
3 0.841 0.951 0.527 32.5064 4.12
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.875629
2 32.694179
3 32.506380
4 32.498833
5 32.461117
6 32.350950
7 32.158636
8 30.775112
9 30.748549
10 30.736943
11 30.531659
12 30.520505
13 30.081816
14 30.055859
15 29.998227
16 29.611497
17 29.597996
18 29.591247
19 29.590623
20 29.379195
21 29.193953
22 29.154874
23 28.809916
24 28.760010
25 28.656151
26 28.579879
27 28.537151
28 28.492424
29 28.484692
30 28.427596
31 28.385777
32 28.382708
33 28.345991
34 28.271537
35 28.268476
36 28.212756
37 28.173324
38 28.019495
39 28.008162
40 27.997535
41 27.551354
42 27.550013
43 27.539912
44 27.484009
45 27.322611
46 27.307246
47 27.255117
48 27.165049
49 27.152939
50 27.140262
51 27.127928
52 27.039290
53 26.937045
54 26.918166
55 26.903070
56 26.886108
57 26.879591
58 26.866584
59 26.862296
60 26.861892
61 26.858767
62 26.858225
63 26.841993
64 26.808918
65 26.787548
66 26.763197
67 26.726066
68 26.725637
69 26.722326
70 26.715458
71 26.713910
72 26.653013
73 26.642203
74 26.622377
75 26.610563
76 26.546653
77 26.543214
78 26.534469
79 26.458529
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #65 of 121
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #65 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.828 0.929 0.522 +22.16 4.04 0 3 32.16/ 32.51
2 6 0.101 0.945 0.522 +22.07 4.08 6 1 32.35/ 32.35
3 1 0.611 0.965 0.538 +21.73 4.19 5 1 32.88/ 32.88
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.164808 3
2 22.065985 1
3 21.732723 1
$$
SET #6 of 32 TRIAL #66 of 121
-----------------------------
Search Euler = 141.6 18.6 104.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3967
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0783 (4.94)
Highest Score (Z-score): 33.8889 (4.42)
Lowest Score (Z-score): -9.38993 (-4.35)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.064 0.182 0.562 33.9701 4.43
2 0.781 0.173 0.566 31.8933 4.01
3 0.782 0.173 0.566 31.8566 4.00
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.970056
2 31.893290
3 31.856562
4 31.207787
5 30.321275
6 30.204633
7 29.705377
8 29.399847
9 29.279683
10 29.273439
11 29.260527
12 29.253728
13 29.216131
14 29.158169
15 29.130720
16 28.971143
17 28.956155
18 28.758453
19 28.213768
20 28.178865
21 28.101827
22 28.092039
23 28.069321
24 28.060548
25 28.057330
26 28.049641
27 27.983695
28 27.961594
29 27.838277
30 27.827803
31 27.799481
32 27.713302
33 27.580181
34 27.481783
35 27.447607
36 27.438283
37 27.410159
38 27.409597
39 27.401242
40 27.377587
41 27.368644
42 27.363288
43 27.308843
44 27.301703
45 27.284118
46 27.270309
47 27.254187
48 27.236383
49 27.214047
50 27.210516
51 27.150626
52 27.131163
53 27.130178
54 27.068156
55 27.062576
56 27.052617
57 26.901672
58 26.891474
59 26.882484
60 26.860078
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #66 of 121
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #66 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.064 0.182 0.562 +24.29 4.43 0 1 33.97/ 33.97
2 4 0.637 0.334 0.940 +22.89 3.87 14 1 31.21/ 31.21
3 2 0.781 0.173 0.566 +21.95 4.01 6 2 31.89/ 31.89
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.290496 1
2 22.892354 1
3 21.948604 2
$$
SET #6 of 32 TRIAL #67 of 121
-----------------------------
Search Euler = 193.5 7.3 216.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8264
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.243 (4.84)
Highest Score (Z-score): 32.42 (4.17)
Lowest Score (Z-score): -6.63962 (-3.90)
Finding symmetry equivalents...
Done
1020 unique interpolated peaks in FTF
Storing points...
Done
1020 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.658 0.188 0.861 32.4993 4.19
2 0.648 0.179 0.857 31.9183 4.07
3 0.485 0.356 0.052 30.9883 3.88
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.499261
2 31.918339
3 30.988316
4 30.957770
5 30.954487
6 30.738010
7 30.168903
8 30.161004
9 29.417683
10 29.320355
11 29.281426
12 29.196258
13 29.194379
14 29.191760
15 29.165236
16 29.108748
17 28.664506
18 28.662346
19 28.661353
20 28.350479
21 28.330642
22 28.310330
23 28.220393
24 28.210722
25 28.191772
26 28.182599
27 28.129924
28 28.122515
29 27.999592
30 27.999134
31 27.977058
32 27.926243
33 27.904306
34 27.819760
35 27.783562
36 27.753148
37 27.737502
38 27.709056
39 27.462254
40 27.418787
41 27.411338
42 27.391864
43 27.385562
44 27.376484
45 27.167107
46 27.122578
47 27.083884
48 27.063919
49 27.060891
50 26.884794
51 26.824285
52 26.811424
53 26.800378
54 26.668223
55 26.665105
56 26.663810
57 26.622973
58 26.607527
59 26.451902
60 26.450374
61 26.414009
62 26.405729
63 26.338954
64 26.322643
65 26.288046
66 26.262270
67 26.242081
68 26.236800
69 26.183448
70 26.180476
71 26.179765
72 26.178030
73 26.162143
74 26.146410
75 26.114396
76 26.092454
77 26.091885
78 26.077627
79 26.069902
80 26.051019
81 26.033475
82 26.013092
83 25.964994
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #67 of 121
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #67 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.658 0.188 0.861 +24.08 4.19 0 2 32.50/ 32.50
2 5 0.300 0.552 0.524 +21.62 3.87 12 1 30.95/ 30.95
3 3 0.485 0.356 0.052 +21.40 3.88 8 2 30.99/ 30.99
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.082493 2
2 21.618527 1
3 21.404938 2
$$
SET #6 of 32 TRIAL #68 of 121
-----------------------------
Search Euler = 90.0 144.1 318.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7293
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9225 (4.67)
Highest Score (Z-score): 33.9137 (4.49)
Lowest Score (Z-score): -8.75003 (-4.64)
Finding symmetry equivalents...
Done
983 unique interpolated peaks in FTF
Storing points...
Done
983 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.854 0.135 0.132 34.0707 4.53
2 0.877 0.266 0.918 31.6113 4.00
3 0.876 0.258 0.911 31.3996 3.96
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.070677
2 31.611297
3 31.399612
4 31.271060
5 31.176008
6 30.912840
7 30.893716
8 30.432061
9 30.425825
10 30.164761
11 30.162945
12 29.991686
13 29.756017
14 29.651592
15 29.637344
16 29.623046
17 29.500119
18 29.468067
19 29.458244
20 29.447158
21 29.388988
22 29.367608
23 29.333219
24 29.178071
25 29.176453
26 29.175456
27 29.160884
28 29.095023
29 29.088388
30 29.051827
31 28.787971
32 28.639903
33 28.192958
34 27.875193
35 27.834859
36 27.796696
37 27.784792
38 27.600174
39 27.567343
40 27.300638
41 27.245521
42 27.234707
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #68 of 121
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #68 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.854 0.135 0.132 +25.35 4.53 0 1 34.07/ 34.07
2 9 0.276 0.547 0.071 +22.66 3.75 9 1 30.43/ 30.43
3 2 0.877 0.266 0.918 +22.53 4.00 7 4 31.61/ 31.61
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.346121 1
2 22.655329 1
3 22.534181 4
$$
SET #6 of 32 TRIAL #69 of 121
-----------------------------
Search Euler = 16.9 162.8 267.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7952
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.744 (4.98)
Highest Score (Z-score): 33.49 (4.37)
Lowest Score (Z-score): -10.8786 (-4.54)
Finding symmetry equivalents...
Done
964 unique interpolated peaks in FTF
Storing points...
Done
964 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.141 0.090 0.648 33.7358 4.42
2 0.633 0.150 0.026 32.9430 4.26
3 0.961 0.939 0.521 32.4313 4.16
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.735778
2 32.942972
3 32.431284
4 31.222511
5 31.220845
6 30.001737
7 29.680382
8 29.584004
9 29.546151
10 29.275170
11 28.731292
12 28.716556
13 28.663943
14 28.504902
15 28.376673
16 28.376649
17 28.314780
18 28.256485
19 28.199370
20 28.188823
21 28.101971
22 27.995598
23 27.946272
24 27.922176
25 27.905591
26 27.847644
27 27.847128
28 27.817794
29 27.811497
30 27.783133
31 27.769850
32 27.756350
33 27.748724
34 27.697882
35 27.570268
36 27.516422
37 27.475090
38 27.454571
39 27.390135
40 27.263718
41 27.241279
42 27.096613
43 27.095799
44 26.812712
45 26.779504
46 26.754434
47 26.753712
48 26.746074
49 26.742257
50 26.599497
51 26.594895
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #69 of 121
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #69 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.141 0.090 0.648 +24.78 4.42 0 1 33.74/ 33.74
2 2 0.633 0.150 0.026 +22.53 4.26 13 1 32.94/ 32.94
3 3 0.961 0.939 0.521 +21.78 4.16 4 1 32.43/ 32.43
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.783889 1
2 22.534161 1
3 21.779954 1
$$
SET #6 of 32 TRIAL #70 of 121
-----------------------------
Search Euler = 207.7 8.6 192.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3685
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7506 (4.77)
Highest Score (Z-score): 33.9038 (4.44)
Lowest Score (Z-score): -8.06252 (-4.37)
Finding symmetry equivalents...
Done
966 unique interpolated peaks in FTF
Storing points...
Done
966 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.472 0.329 0.039 33.9344 4.44
2 0.642 0.179 0.845 33.7779 4.41
3 0.643 0.180 0.846 33.7570 4.41
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.934384
2 33.777872
3 33.756966
4 30.302377
5 29.094701
6 29.082010
7 28.901263
8 28.869986
9 28.817364
10 28.802126
11 28.784412
12 28.628618
13 28.588138
14 28.512369
15 28.511100
16 28.479618
17 28.390377
18 28.340534
19 28.274458
20 28.086828
21 28.071051
22 28.070986
23 28.058475
24 28.016840
25 27.988488
26 27.908334
27 27.856165
28 27.843742
29 27.839015
30 27.827721
31 27.811792
32 27.808119
33 27.797565
34 27.746552
35 27.701557
36 27.635706
37 27.619235
38 27.613860
39 27.604953
40 27.576856
41 27.441296
42 27.269803
43 27.226401
44 27.214597
45 27.211148
46 27.189460
47 27.156775
48 27.115197
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #70 of 121
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #70 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.472 0.329 0.039 +24.97 4.44 0 1 33.93/ 33.93
2 3 0.643 0.180 0.846 +24.92 4.41 8 2 33.76/ 33.78
3 4 0.715 0.040 0.017 +21.66 3.68 10 1 30.30/ 30.30
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.968598 1
2 24.917644 2
3 21.662716 1
$$
SET #6 of 32 TRIAL #71 of 121
-----------------------------
Search Euler = 66.2 4.5 170.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4413
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8776 (4.72)
Highest Score (Z-score): 35.2828 (4.75)
Lowest Score (Z-score): -9.63505 (-4.77)
Finding symmetry equivalents...
Done
955 unique interpolated peaks in FTF
Storing points...
Done
955 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.455 0.500 0.496 35.3850 4.77
2 0.091 0.090 0.055 35.0555 4.70
3 0.091 0.090 0.054 35.0298 4.69
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.385004
2 35.055471
3 35.029818
4 32.457808
5 31.242589
6 31.235080
7 30.588036
8 30.322355
9 30.309912
10 30.101647
11 30.043624
12 29.988052
13 29.801300
14 29.476309
15 29.439046
16 29.425089
17 29.406435
18 29.404772
19 29.274277
20 29.256891
21 28.857417
22 28.826619
23 28.805198
24 28.072574
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #71 of 121
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #71 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.091 0.090 0.054 +25.73 4.69 0 2 35.03/ 35.06
2 4 0.109 0.366 0.958 +23.78 4.15 7 1 32.46/ 32.46
3 1 0.455 0.500 0.496 +23.70 4.77 12 1 35.39/ 35.39
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.731508 2
2 23.775167 1
3 23.702499 1
$$
SET #6 of 32 TRIAL #72 of 121
-----------------------------
Search Euler = 96.8 166.4 322.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.394
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1758 (4.64)
Highest Score (Z-score): 34.1861 (4.53)
Lowest Score (Z-score): -5.56177 (-4.04)
Finding symmetry equivalents...
Done
1023 unique interpolated peaks in FTF
Storing points...
Done
1023 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.296 0.060 0.574 34.3495 4.57
2 0.645 0.148 0.174 33.3218 4.35
3 0.644 0.147 0.173 33.2920 4.34
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.349524
2 33.321840
3 33.292025
4 33.283769
5 32.409966
6 32.138534
7 32.130818
8 31.187908
9 30.716537
10 30.666683
11 30.622751
12 30.404729
13 30.272718
14 30.268708
15 29.961912
16 29.910845
17 29.883945
18 29.838317
19 29.795779
20 29.495539
21 29.453207
22 29.333365
23 29.166834
24 29.163665
25 29.145603
26 29.106948
27 29.033160
28 29.006186
29 28.998294
30 28.957603
31 28.914391
32 28.786454
33 28.632663
34 28.591047
35 28.565995
36 28.563102
37 28.314141
38 28.030022
39 27.991843
40 27.958179
41 27.758831
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #72 of 121
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #72 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.296 0.060 0.574 +25.46 4.57 0 1 34.35/ 34.35
2 2 0.645 0.148 0.174 +24.30 4.35 14 3 33.32/ 33.32
3 5 0.630 0.856 0.118 +23.01 4.15 16 1 32.41/ 32.41
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.456032 1
2 24.304686 3
3 23.013864 1
$$
SET #6 of 32 TRIAL #73 of 121
-----------------------------
Search Euler = 90.5 165.7 321.4, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5009
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8996 (4.68)
Highest Score (Z-score): 32.2847 (4.15)
Lowest Score (Z-score): -7.00805 (-4.26)
Finding symmetry equivalents...
Done
976 unique interpolated peaks in FTF
Storing points...
Done
976 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.296 0.057 0.573 32.5038 4.19
2 0.295 0.057 0.573 32.4984 4.19
3 0.895 0.039 0.431 31.9981 4.08
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.503796
2 32.498388
3 31.998067
4 31.984647
5 31.981789
6 31.961289
7 31.883876
8 31.704813
9 31.180856
10 31.172869
11 30.979308
12 30.917167
13 30.789761
14 30.785524
15 30.581940
16 30.536387
17 30.528224
18 30.490504
19 30.385166
20 30.191957
21 30.075444
22 29.984506
23 29.969201
24 29.902383
25 29.869031
26 29.724327
27 29.713981
28 29.481792
29 29.265763
30 29.255555
31 29.119960
32 29.114725
33 29.012488
34 28.867640
35 28.747994
36 28.382801
37 28.358338
38 28.302999
39 28.263872
40 28.173471
41 28.116821
42 27.800534
43 27.772719
44 27.739862
45 27.702674
46 27.688267
47 27.680846
48 27.667317
49 27.663010
50 27.579146
51 27.462870
52 27.402533
53 27.269023
54 27.196531
55 27.183052
56 27.101180
57 27.058953
58 27.021833
59 26.998371
60 26.989054
61 26.951704
62 26.800472
63 26.772774
64 26.723881
65 26.673644
66 26.645391
67 26.594966
68 26.441270
69 26.439955
70 26.144827
71 26.134641
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #73 of 121
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #73 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.901 0.043 0.436 +24.05 4.08 0 5 31.96/ 32.00
2 2 0.295 0.057 0.573 +23.45 4.19 9 2 32.50/ 32.50
3 9 0.919 0.062 0.451 +23.16 3.91 0 1 31.18/ 31.18
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.052473 5
2 23.451182 2
3 23.164165 1
$$
SET #6 of 32 TRIAL #74 of 121
-----------------------------
Search Euler = 274.7 92.0 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9834
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8677 (4.63)
Highest Score (Z-score): 33.0739 (4.36)
Lowest Score (Z-score): -5.88096 (-4.05)
Finding symmetry equivalents...
Done
1066 unique interpolated peaks in FTF
Storing points...
Done
1066 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.432 0.461 0.964 33.1886 4.38
2 0.222 0.517 0.944 32.3573 4.21
3 0.883 0.338 0.125 32.0774 4.14
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.188576
2 32.357315
3 32.077383
4 32.045265
5 31.400238
6 31.385788
7 30.469416
8 30.246756
9 29.995979
10 29.994765
11 29.724049
12 29.587369
13 29.585431
14 29.560749
15 29.551588
16 29.528211
17 29.506761
18 29.404868
19 29.209278
20 29.196732
21 29.193679
22 29.172142
23 29.146111
24 29.117348
25 28.976871
26 28.951983
27 28.947981
28 28.945875
29 28.607273
30 28.547571
31 28.483257
32 28.437158
33 28.423419
34 28.349221
35 28.337255
36 27.968440
37 27.937633
38 27.806922
39 27.769308
40 27.747705
41 27.716330
42 27.712180
43 27.700620
44 27.683642
45 27.665235
46 27.656208
47 27.633823
48 27.621298
49 27.621259
50 27.589703
51 27.534721
52 27.498382
53 27.452209
54 27.362273
55 27.361044
56 27.240206
57 27.191673
58 27.161728
59 27.079612
60 27.034111
61 27.012020
62 26.951069
63 26.934652
64 26.894527
65 26.892571
66 26.867332
67 26.842063
68 26.805388
69 26.802660
70 26.786091
71 26.768149
72 26.765896
73 26.676156
74 26.628958
75 26.622085
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #74 of 121
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #74 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.432 0.461 0.964 +24.90 4.38 0 1 33.19/ 33.19
2 2 0.222 0.517 0.944 +23.95 4.21 5 1 32.36/ 32.36
3 6 0.646 0.012 0.921 +22.94 4.00 11 2 31.39/ 31.40
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.898336 1
2 23.950621 1
3 22.937103 2
$$
SET #6 of 32 TRIAL #75 of 121
-----------------------------
Search Euler = 245.4 84.2 354.4, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9505
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0994 (4.87)
Highest Score (Z-score): 32.4109 (4.17)
Lowest Score (Z-score): -8.83479 (-4.30)
Finding symmetry equivalents...
Done
813 unique interpolated peaks in FTF
Storing points...
Done
813 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.146 0.918 0.037 32.4923 4.19
2 0.145 0.917 0.036 32.4819 4.19
3 0.161 0.935 0.046 31.8863 4.07
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.492310
2 32.481869
3 31.886250
4 31.483472
5 31.414710
6 30.314274
7 30.304756
8 29.557896
9 29.555096
10 29.296977
11 28.689130
12 28.667314
13 28.636515
14 28.378810
15 28.378630
16 28.365912
17 28.360995
18 28.358696
19 28.344571
20 28.342144
21 28.342060
22 28.335611
23 28.138578
24 28.109534
25 28.073108
26 28.071944
27 28.030804
28 27.977839
29 27.969167
30 27.728421
31 27.728276
32 27.652077
33 27.647126
34 27.643814
35 27.532641
36 27.428637
37 27.341879
38 27.331596
39 27.327396
40 27.132391
41 27.131407
42 27.089056
43 27.043496
44 27.001808
45 26.976671
46 26.933198
47 26.920910
48 26.826406
49 26.809800
50 26.767642
51 26.696699
52 26.676509
53 26.529619
54 26.498554
55 26.396039
56 26.333145
57 26.264338
58 26.189291
59 26.047128
60 26.015920
61 25.998516
62 25.993964
63 25.959045
64 25.899518
65 25.887378
66 25.883368
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #75 of 121
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #75 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.146 0.918 0.037 +23.40 4.19 0 3 32.49/ 32.49
2 4 0.950 0.019 0.367 +21.90 3.98 10 1 31.48/ 31.48
3 9 0.968 0.097 0.759 +20.57 3.59 10 2 29.56/ 29.56
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.397503 3
2 21.901077 1
3 20.567627 2
$$
SET #6 of 32 TRIAL #76 of 121
-----------------------------
Search Euler = 134.0 3.0 269.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9245
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8572 (4.95)
Highest Score (Z-score): 31.8798 (4.05)
Lowest Score (Z-score): -7.87612 (-3.99)
Finding symmetry equivalents...
Done
957 unique interpolated peaks in FTF
Storing points...
Done
957 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.754 0.170 0.303 32.1432 4.10
2 0.754 0.170 0.303 32.1273 4.10
3 0.481 0.335 0.037 31.8801 4.05
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.143154
2 32.127274
3 31.880061
4 31.867791
5 31.666516
6 31.646961
7 31.310449
8 31.300118
9 31.296263
10 30.875294
11 30.805090
12 29.707542
13 29.706582
14 29.506172
15 29.363212
16 29.351826
17 29.311601
18 28.941124
19 28.806721
20 28.616009
21 28.505184
22 28.491650
23 28.316603
24 28.169845
25 28.041581
26 27.913259
27 27.884628
28 27.843585
29 27.621837
30 27.606748
31 27.606240
32 27.603881
33 27.592986
34 27.585042
35 27.573638
36 27.569899
37 27.562018
38 27.522760
39 27.407407
40 27.400776
41 27.400635
42 27.390764
43 27.321362
44 27.321013
45 27.136987
46 27.134022
47 27.122279
48 27.116910
49 27.111796
50 27.065359
51 27.035904
52 27.013832
53 26.872550
54 26.863709
55 26.767134
56 26.723698
57 26.654278
58 26.634042
59 26.501767
60 26.494607
61 26.490655
62 26.438170
63 26.327540
64 26.268686
65 26.268606
66 26.251619
67 26.244990
68 26.200816
69 26.198422
70 26.097731
71 26.081980
72 26.074667
73 26.029044
74 25.983062
75 25.882084
76 25.871129
77 25.870148
78 25.868713
79 25.864892
80 25.859846
81 25.815467
82 25.737864
83 25.725710
84 25.688666
85 25.677122
86 25.597998
87 25.596725
88 25.569159
89 25.563026
90 25.559499
91 25.550459
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #76 of 121
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #76 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.754 0.170 0.303 +23.02 4.10 0 2 32.13/ 32.14
2 4 0.481 0.335 0.037 +22.48 4.04 11 2 31.87/ 31.88
3 7 0.565 0.021 0.161 +22.24 3.93 4 3 31.31/ 31.31
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.019866 2
2 22.484056 2
3 22.238672 3
$$
SET #6 of 32 TRIAL #77 of 121
-----------------------------
Search Euler = 116.8 108.7 155.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7504
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5843 (4.91)
Highest Score (Z-score): 31.5304 (4.06)
Lowest Score (Z-score): -6.99908 (-3.79)
Finding symmetry equivalents...
Done
809 unique interpolated peaks in FTF
Storing points...
Done
809 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.689 0.072 0.113 31.6097 4.08
2 0.689 0.072 0.113 31.5843 4.07
3 0.676 0.057 0.105 31.1140 3.98
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.609674
2 31.584271
3 31.113955
4 30.551196
5 30.532891
6 29.355082
7 29.052169
8 29.035445
9 28.888152
10 28.828913
11 28.726644
12 28.680967
13 28.618498
14 28.497859
15 28.483284
16 28.431568
17 28.261526
18 28.254193
19 28.238351
20 28.219497
21 28.200262
22 28.158757
23 28.124954
24 27.935530
25 27.809205
26 27.806506
27 27.721264
28 27.715158
29 27.710564
30 27.695045
31 27.581485
32 27.532717
33 27.383245
34 27.239632
35 27.197705
36 27.173039
37 27.172681
38 26.941962
39 26.721776
40 26.608354
41 26.587793
42 26.567729
43 26.562470
44 26.408934
45 26.292954
46 26.275100
47 26.101247
48 26.082604
49 25.930719
50 25.930060
51 25.927480
52 25.911718
53 25.884186
54 25.878517
55 25.757770
56 25.746386
57 25.730014
58 25.727834
59 25.683557
60 25.585526
61 25.571898
62 25.388590
63 25.380383
64 25.337354
65 25.302875
66 25.274331
67 25.262713
68 25.252825
69 25.229369
70 25.209029
71 25.176081
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #77 of 121
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #77 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.617 0.875 0.441 +22.36 3.86 0 2 30.55/ 30.55
2 2 0.689 0.072 0.113 +22.12 4.07 10 3 31.58/ 31.61
3 12 0.459 0.508 0.096 +20.13 3.48 10 3 28.68/ 28.68
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.360871 2
2 22.119396 3
3 20.134698 3
$$
SET #6 of 32 TRIAL #78 of 121
-----------------------------
Search Euler = 43.0 171.8 260.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9575
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0679 (4.66)
Highest Score (Z-score): 33.2162 (4.32)
Lowest Score (Z-score): -5.35727 (-3.95)
Finding symmetry equivalents...
Done
1053 unique interpolated peaks in FTF
Storing points...
Done
1053 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.629 0.873 0.123 33.3573 4.35
2 0.610 0.859 0.115 32.6393 4.20
3 0.610 0.748 0.892 32.2998 4.12
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.357332
2 32.639257
3 32.299837
4 32.078991
5 31.834052
6 31.808044
7 31.799606
8 31.692815
9 31.670439
10 31.525605
11 31.235998
12 31.224058
13 31.176902
14 31.134302
15 31.013098
16 31.010771
17 30.818736
18 30.804795
19 30.279486
20 29.855927
21 29.840077
22 29.639341
23 29.409817
24 29.405171
25 29.333376
26 29.326333
27 29.232189
28 29.193576
29 28.835273
30 28.816362
31 28.814353
32 28.796403
33 28.782671
34 28.748707
35 28.725598
36 28.629542
37 28.600316
38 28.493079
39 28.404799
40 28.394509
41 28.239849
42 28.133894
43 28.092172
44 28.086092
45 28.079137
46 28.076320
47 27.861966
48 27.797491
49 27.780021
50 27.756426
51 27.632570
52 27.531945
53 27.467055
54 27.285381
55 27.230057
56 27.216061
57 27.199391
58 27.193705
59 27.167535
60 27.161787
61 27.143213
62 27.132544
63 27.127708
64 27.121480
65 27.109072
66 27.108068
67 27.104304
68 27.079256
69 27.034441
70 27.012716
71 26.997749
72 26.860675
73 26.854928
74 26.837725
75 26.834291
76 26.824181
77 26.778689
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #78 of 121
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #78 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.629 0.873 0.123 +23.99 4.35 0 2 33.36/ 33.36
2 3 0.610 0.748 0.892 +23.23 4.12 6 1 32.30/ 32.30
3 6 0.520 0.448 0.027 +23.00 4.02 8 2 31.81/ 31.83
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.985163 2
2 23.234170 1
3 23.000397 2
$$
SET #6 of 32 TRIAL #79 of 121
-----------------------------
Search Euler = 192.7 16.6 52.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2874
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9077 (4.82)
Highest Score (Z-score): 32.9828 (4.37)
Lowest Score (Z-score): -10.1877 (-4.58)
Finding symmetry equivalents...
Done
1034 unique interpolated peaks in FTF
Storing points...
Done
1034 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.225 0.058 0.120 33.0484 4.38
2 0.235 0.070 0.125 32.5093 4.27
3 0.435 0.363 0.389 30.9460 3.95
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.048364
2 32.509279
3 30.945964
4 30.923103
5 30.194834
6 30.179658
7 30.149946
8 30.114975
9 30.111230
10 29.847822
11 29.749056
12 29.722955
13 29.550856
14 29.412844
15 29.360377
16 29.256640
17 29.254776
18 29.205983
19 29.192570
20 29.078837
21 29.075575
22 29.051841
23 29.009020
24 28.954676
25 28.890749
26 28.810717
27 28.559382
28 28.489882
29 28.486882
30 28.334854
31 28.321888
32 27.903285
33 27.899507
34 27.863325
35 27.799082
36 27.789639
37 27.628556
38 27.598957
39 27.500214
40 27.153388
41 27.116908
42 26.858200
43 26.841207
44 26.827843
45 26.789584
46 26.740871
47 26.726444
48 26.716803
49 26.680515
50 26.653070
51 26.628260
52 26.577436
53 26.531614
54 26.440795
55 26.433086
56 26.424395
57 26.424151
58 26.410887
59 26.409067
60 26.314276
61 26.256723
62 26.248718
63 26.199105
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #79 of 121
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #79 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.225 0.058 0.120 +24.65 4.38 0 2 33.05/ 33.05
2 4 0.436 0.364 0.389 +22.67 3.94 8 3 30.92/ 30.95
3 9 0.454 0.008 0.163 +21.48 3.77 5 5 30.11/ 30.18
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.651840 2
2 22.668499 3
3 21.475857 5
$$
SET #6 of 32 TRIAL #80 of 121
-----------------------------
Search Euler = 103.1 167.1 323.4, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3263
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3387 (4.59)
Highest Score (Z-score): 34.6419 (4.64)
Lowest Score (Z-score): -5.32721 (-4.07)
Finding symmetry equivalents...
Done
1050 unique interpolated peaks in FTF
Storing points...
Done
1050 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.634 0.863 0.122 34.8594 4.69
2 0.637 0.148 0.174 34.6291 4.64
3 0.299 0.061 0.573 34.4243 4.60
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.859375
2 34.629076
3 34.424284
4 34.409404
5 30.874389
6 30.370923
7 30.184060
8 30.169738
9 30.137401
10 30.118530
11 29.905335
12 29.857186
13 29.795239
14 29.656862
15 29.650951
16 29.606160
17 29.397335
18 29.209395
19 29.198159
20 29.196514
21 28.852475
22 28.846347
23 28.834632
24 28.787118
25 28.786342
26 28.551747
27 28.544056
28 28.539341
29 28.126349
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #80 of 121
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #80 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.634 0.863 0.122 +25.92 4.69 0 1 34.86/ 34.86
2 2 0.637 0.148 0.174 +25.65 4.64 6 1 34.63/ 34.63
3 3 0.299 0.061 0.573 +25.59 4.60 15 2 34.42/ 34.42
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.916026 1
2 25.645680 1
3 25.591203 2
$$
SET #6 of 32 TRIAL #81 of 121
-----------------------------
Search Euler = 123.9 174.7 346.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7886
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8439 (4.76)
Highest Score (Z-score): 34.1649 (4.48)
Lowest Score (Z-score): -8.44598 (-4.48)
Finding symmetry equivalents...
Done
1064 unique interpolated peaks in FTF
Storing points...
Done
1064 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.301 0.069 0.578 34.3399 4.52
2 0.892 0.043 0.433 32.8451 4.21
3 0.891 0.042 0.432 32.8262 4.20
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.339858
2 32.845085
3 32.826165
4 32.387709
5 32.341766
6 32.323410
7 31.202277
8 30.968210
9 30.913109
10 30.820106
11 30.687169
12 30.649585
13 30.458634
14 30.371587
15 30.315544
16 30.262565
17 29.930296
18 29.654900
19 29.626741
20 29.456942
21 29.327468
22 29.295434
23 29.286029
24 29.052700
25 29.029584
26 29.019256
27 28.858603
28 28.795035
29 28.762733
30 28.750130
31 28.391211
32 28.113958
33 28.045507
34 27.823616
35 27.610213
36 27.566880
37 27.534790
38 27.528372
39 27.432882
40 27.410185
41 27.397640
42 27.362915
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #81 of 121
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #81 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.301 0.069 0.578 +25.56 4.52 0 1 34.34/ 34.34
2 2 0.892 0.043 0.433 +24.78 4.21 9 3 32.85/ 32.85
3 5 0.633 0.853 0.115 +23.12 4.10 16 2 32.34/ 32.34
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.558562 1
2 24.782192 3
3 23.120875 2
$$
SET #6 of 32 TRIAL #82 of 121
-----------------------------
Search Euler = 240.6 85.6 356.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1964
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0456 (4.84)
Highest Score (Z-score): 31.9018 (4.10)
Lowest Score (Z-score): -8.34219 (-4.21)
Finding symmetry equivalents...
Done
840 unique interpolated peaks in FTF
Storing points...
Done
840 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.281 0.980 0.493 32.0062 4.12
2 0.280 0.978 0.492 31.9762 4.12
3 0.392 0.977 0.991 31.6509 4.05
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.006182
2 31.976151
3 31.650946
4 30.803231
5 30.633170
6 30.630637
7 30.602372
8 30.426112
9 30.269944
10 30.179570
11 29.886137
12 29.506311
13 29.427541
14 28.885674
15 28.427974
16 28.087117
17 27.893701
18 27.893100
19 27.598187
20 27.239114
21 27.236374
22 27.200823
23 27.193308
24 27.192020
25 27.129783
26 27.127281
27 27.074745
28 26.993266
29 26.958091
30 26.911648
31 26.895224
32 26.804000
33 26.746015
34 26.732382
35 26.701313
36 26.688123
37 26.641299
38 26.627142
39 26.590307
40 26.567857
41 26.566919
42 26.554531
43 26.498231
44 26.494794
45 26.466378
46 26.309865
47 26.268236
48 26.185150
49 26.175403
50 26.173730
51 26.149447
52 26.146219
53 26.122814
54 26.006617
55 25.950873
56 25.944886
57 25.942973
58 25.887231
59 25.880532
60 25.864019
61 25.811986
62 25.801803
63 25.759526
64 25.752526
65 25.752327
66 25.729936
67 25.714027
68 25.711590
69 25.709012
70 25.698002
71 25.681856
72 25.610288
73 25.584026
74 25.552408
75 25.551896
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #82 of 121
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #82 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.281 0.980 0.493 +22.78 4.12 0 2 32.01/ 32.01
2 11 0.219 0.511 0.006 +22.22 3.68 14 1 29.89/ 29.89
3 7 0.135 0.893 0.031 +21.64 3.83 12 3 30.60/ 30.60
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.781340 2
2 22.221810 1
3 21.641426 3
$$
SET #6 of 32 TRIAL #83 of 121
-----------------------------
Search Euler = 358.2 162.8 244.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1599
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1914 (5.05)
Highest Score (Z-score): 32.7964 (4.28)
Lowest Score (Z-score): -10.9387 (-4.39)
Finding symmetry equivalents...
Done
858 unique interpolated peaks in FTF
Storing points...
Done
858 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.140 0.277 0.974 33.0027 4.32
2 0.130 0.264 0.968 32.3907 4.20
3 0.629 0.136 0.016 32.2212 4.17
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.002652
2 32.390741
3 32.221177
4 32.213436
5 32.033368
6 31.985336
7 31.565043
8 31.285052
9 30.197732
10 30.181239
11 29.288605
12 29.275729
13 29.268977
14 29.181471
15 29.152710
16 28.678161
17 28.564667
18 28.544057
19 28.336617
20 28.330947
21 28.048089
22 27.824957
23 27.820667
24 27.811236
25 27.713493
26 27.678325
27 27.672280
28 27.656046
29 27.537862
30 27.351990
31 27.210979
32 27.208346
33 27.195830
34 27.147138
35 27.130537
36 27.117853
37 27.097291
38 27.088782
39 26.981247
40 26.910186
41 26.895834
42 26.848737
43 26.840246
44 26.837161
45 26.742699
46 26.738596
47 26.693854
48 26.691432
49 26.638435
50 26.527244
51 26.510346
52 26.381219
53 26.316351
54 26.303403
55 26.245314
56 26.183259
57 26.134478
58 26.003615
59 25.988890
60 25.987755
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #83 of 121
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #83 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.140 0.277 0.974 +23.48 4.32 0 2 33.00/ 33.00
2 5 0.705 0.049 0.122 +22.59 4.13 10 3 32.03/ 32.03
3 7 0.142 0.100 0.648 +22.41 4.04 9 1 31.57/ 31.57
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.483415 2
2 22.588796 3
3 22.407793 1
$$
SET #6 of 32 TRIAL #84 of 121
-----------------------------
Search Euler = 59.7 5.5 349.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.535
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5882 (4.90)
Highest Score (Z-score): 32.7449 (4.32)
Lowest Score (Z-score): -6.97308 (-3.79)
Finding symmetry equivalents...
Done
1043 unique interpolated peaks in FTF
Storing points...
Done
1043 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.487 0.120 0.033 32.8772 4.35
2 0.486 0.119 0.033 32.8644 4.34
3 0.715 0.021 0.970 32.2329 4.21
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.877214
2 32.864393
3 32.232909
4 32.202960
5 31.717152
6 31.620128
7 31.150806
8 31.092247
9 30.519135
10 29.448199
11 29.424644
12 29.245407
13 29.228115
14 28.959119
15 28.930148
16 28.923785
17 28.906169
18 28.888632
19 28.648293
20 28.647802
21 28.635908
22 28.598959
23 28.588049
24 28.567970
25 28.563587
26 28.478743
27 28.248356
28 28.242642
29 28.082724
30 27.916671
31 27.843921
32 27.830605
33 27.568273
34 27.546295
35 27.507918
36 27.476125
37 27.442390
38 27.424421
39 27.391878
40 27.386798
41 27.328327
42 27.232258
43 27.137993
44 27.041478
45 27.037914
46 26.810307
47 26.803011
48 26.775752
49 26.749287
50 26.694652
51 26.600030
52 26.529367
53 26.505970
54 26.498415
55 26.441844
56 26.418101
57 26.414039
58 26.390076
59 26.341035
60 26.336356
61 26.305092
62 26.275981
63 26.259550
64 26.217119
65 26.204714
66 26.196280
67 26.185569
68 26.185093
69 26.081643
70 25.963102
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #84 of 121
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #84 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.487 0.120 0.033 +23.62 4.35 0 2 32.88/ 32.88
2 4 0.712 0.017 0.967 +22.94 4.21 6 7 32.20/ 32.23
3 8 0.884 0.015 0.591 +21.99 3.98 15 1 31.09/ 31.09
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.616421 2
2 22.938901 7
3 21.991230 1
$$
SET #6 of 32 TRIAL #85 of 121
-----------------------------
Search Euler = 273.4 110.7 118.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8326
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.421 (4.77)
Highest Score (Z-score): 31.8817 (4.08)
Lowest Score (Z-score): -9.21934 (-4.54)
Finding symmetry equivalents...
Done
920 unique interpolated peaks in FTF
Storing points...
Done
920 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.222 0.227 0.963 31.9992 4.11
2 0.238 0.666 0.942 31.7586 4.06
3 0.239 0.667 0.941 31.7357 4.05
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.999190
2 31.758603
3 31.735664
4 31.332225
5 30.890781
6 30.772528
7 30.443473
8 30.325792
9 30.312499
10 30.205774
11 30.131737
12 29.928318
13 29.694445
14 29.436083
15 29.336463
16 29.133156
17 29.004961
18 28.996784
19 28.995953
20 28.245052
21 28.217097
22 28.167155
23 28.062560
24 28.052969
25 28.012311
26 27.953492
27 27.918803
28 27.797986
29 27.783189
30 27.751153
31 27.717527
32 27.686975
33 27.675212
34 27.572824
35 27.572346
36 27.453866
37 27.364815
38 27.179067
39 27.150581
40 27.068962
41 27.029923
42 26.997566
43 26.960979
44 26.920814
45 26.853225
46 26.816809
47 26.792822
48 26.781556
49 26.736505
50 26.735769
51 26.688703
52 26.352790
53 26.349911
54 26.270638
55 26.238556
56 26.238050
57 26.220703
58 26.220187
59 26.200267
60 26.101568
61 26.001672
62 25.933175
63 25.923125
64 25.920734
65 25.911606
66 25.890197
67 25.872651
68 25.853080
69 25.852624
70 25.846060
71 25.836801
72 25.816676
73 25.788852
74 25.773806
75 25.769634
76 25.764741
77 25.734540
78 25.710105
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #85 of 121
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #85 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.239 0.667 0.941 +22.80 4.05 0 2 31.74/ 31.76
2 1 0.222 0.227 0.963 +22.76 4.11 9 2 32.00/ 32.00
3 7 0.447 0.134 0.888 +21.80 3.78 9 3 30.44/ 30.44
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.797103 2
2 22.764781 2
3 21.796922 3
$$
SET #6 of 32 TRIAL #86 of 121
-----------------------------
Search Euler = 317.0 177.1 190.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5938
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7703 (4.91)
Highest Score (Z-score): 35.1123 (4.75)
Lowest Score (Z-score): -10.8739 (-4.61)
Finding symmetry equivalents...
Done
1027 unique interpolated peaks in FTF
Storing points...
Done
1027 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.898 0.014 0.953 35.2444 4.78
2 0.911 0.026 0.430 32.2470 4.17
3 0.958 0.932 0.521 30.2428 3.76
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.244369
2 32.247023
3 30.242753
4 29.779141
5 29.775865
6 29.767359
7 29.757037
8 29.556564
9 29.349741
10 29.189786
11 28.952282
12 28.760227
13 28.755919
14 28.537532
15 28.530437
16 28.512498
17 28.445635
18 28.438330
19 28.419298
20 27.975023
21 27.875407
22 27.859952
23 27.750963
24 27.740250
25 27.726018
26 27.656520
27 27.633271
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #86 of 121
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #86 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.898 0.014 0.953 +25.10 4.78 0 1 35.24/ 35.24
2 2 0.911 0.026 0.430 +23.95 4.17 13 1 32.25/ 32.25
3 5 0.310 0.506 0.015 +21.69 3.66 9 2 29.78/ 29.78
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.096769 1
2 23.953930 1
3 21.690585 2
$$
SET #6 of 32 TRIAL #87 of 121
-----------------------------
Search Euler = 235.8 87.0 359.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9563
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.678 (4.87)
Highest Score (Z-score): 30.8571 (3.94)
Lowest Score (Z-score): -7.4215 (-3.92)
Finding symmetry equivalents...
Done
842 unique interpolated peaks in FTF
Storing points...
Done
842 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.945 0.100 0.769 30.9676 3.96
2 0.281 0.980 0.488 30.8406 3.94
3 0.284 0.982 0.489 30.7632 3.92
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.967611
2 30.840568
3 30.763189
4 30.567912
5 30.075573
6 29.827583
7 29.722603
8 29.271034
9 29.189508
10 29.061164
11 29.048634
12 28.964320
13 28.914402
14 28.807167
15 28.721032
16 28.715841
17 28.683655
18 28.491753
19 28.392159
20 28.173644
21 27.904177
22 27.901127
23 27.880090
24 27.790953
25 27.768009
26 27.687283
27 27.675576
28 27.675028
29 27.496868
30 27.483525
31 27.373478
32 27.344960
33 27.339375
34 27.315292
35 27.311538
36 27.282699
37 27.261166
38 27.213286
39 27.164579
40 27.155321
41 27.138187
42 27.088546
43 26.811517
44 26.767431
45 26.696717
46 26.652886
47 26.449373
48 26.428716
49 26.212128
50 26.112424
51 26.103531
52 26.085196
53 26.032402
54 26.031536
55 26.017704
56 26.017440
57 26.014912
58 26.011569
59 25.988196
60 25.950117
61 25.876225
62 25.872349
63 25.852511
64 25.845149
65 25.762617
66 25.747823
67 25.725807
68 25.542691
69 25.463408
70 25.436164
71 25.401494
72 25.381083
73 25.367794
74 25.352417
75 25.297238
76 25.246430
77 25.243452
78 25.130222
79 25.121807
80 25.092929
81 25.082269
82 24.927793
83 24.927108
84 24.912234
85 24.895050
86 24.889061
87 24.856485
88 24.781498
89 24.766583
90 24.732177
91 24.730619
92 24.704503
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #87 of 121
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #87 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.945 0.100 0.769 +22.30 3.96 0 1 30.97/ 30.97
2 6 0.801 0.977 0.576 +21.82 3.73 5 1 29.83/ 29.83
3 3 0.284 0.982 0.489 +21.29 3.92 12 4 30.76/ 30.84
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.304306 1
2 21.821365 1
3 21.294469 4
$$
SET #6 of 32 TRIAL #88 of 121
-----------------------------
Search Euler = 91.7 66.7 131.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3144
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8166 (5.00)
Highest Score (Z-score): 36.7922 (5.00)
Lowest Score (Z-score): -13.428 (-5.05)
Finding symmetry equivalents...
Done
1140 unique interpolated peaks in FTF
Storing points...
Done
1140 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.592 0.985 0.992 37.0333 5.05
2 0.593 0.985 0.992 37.0089 5.04
3 0.334 0.124 0.034 34.3344 4.51
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.033293
2 37.008857
3 34.334412
4 34.139635
5 33.152487
6 33.137196
7 31.961817
8 31.221844
9 30.911703
10 29.812974
11 29.780626
12 29.714694
13 29.681392
14 29.646748
15 29.623953
16 29.429596
17 29.198836
18 28.972107
19 28.961565
20 28.959859
21 28.939356
22 28.903370
23 28.838360
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #88 of 121
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #88 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.593 0.985 0.992 +26.87 5.04 0 2 37.01/ 37.03
2 3 0.334 0.124 0.034 +24.32 4.51 7 1 34.33/ 34.33
3 4 0.591 0.565 0.997 +23.71 4.47 9 1 34.14/ 34.14
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.867047 2
2 24.316088 1
3 23.713050 1
$$
SET #6 of 32 TRIAL #89 of 121
-----------------------------
Search Euler = 231.1 88.3 1.4, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0108
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4455 (4.87)
Highest Score (Z-score): 31.1638 (4.05)
Lowest Score (Z-score): -7.5545 (-3.90)
Finding symmetry equivalents...
Done
836 unique interpolated peaks in FTF
Storing points...
Done
836 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.941 0.097 0.769 31.2006 4.06
2 0.803 0.979 0.562 29.7902 3.77
3 0.568 0.810 0.178 29.2005 3.65
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.200578
2 29.790225
3 29.200496
4 29.194418
5 28.936613
6 28.411778
7 28.398416
8 28.020988
9 27.984224
10 27.808690
11 27.770884
12 27.645145
13 27.597245
14 27.583327
15 27.561232
16 27.552124
17 27.506860
18 27.496211
19 27.487086
20 27.276221
21 27.257222
22 27.232860
23 27.201951
24 27.025118
25 26.747275
26 26.743293
27 26.688114
28 26.656978
29 26.651576
30 26.588462
31 26.567188
32 26.559582
33 26.555746
34 26.538145
35 26.525562
36 26.460161
37 26.418115
38 26.405494
39 26.373471
40 26.336957
41 26.274904
42 26.273322
43 26.249556
44 26.247409
45 26.242888
46 26.223053
47 26.197521
48 26.196593
49 26.195462
50 26.067587
51 25.930770
52 25.902783
53 25.897658
54 25.896602
55 25.887550
56 25.876400
57 25.802609
58 25.801994
59 25.775578
60 25.760752
61 25.695537
62 25.654203
63 25.606819
64 25.574887
65 25.557153
66 25.527053
67 25.524882
68 25.395394
69 25.375949
70 25.369218
71 25.351023
72 25.311415
73 25.264721
74 25.237905
75 25.089971
76 25.076015
77 25.050001
78 25.042047
79 25.014084
80 24.946524
81 24.927979
82 24.886420
83 24.866754
84 24.826598
85 24.823065
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #89 of 121
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #89 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.941 0.097 0.769 +22.59 4.06 0 1 31.20/ 31.20
2 2 0.803 0.979 0.562 +21.52 3.77 5 1 29.79/ 29.79
3 5 0.439 0.362 0.772 +21.03 3.59 9 1 28.94/ 28.94
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.590959 1
2 21.517357 1
3 21.025023 1
$$
SET #6 of 32 TRIAL #90 of 121
-----------------------------
Search Euler = 243.2 12.3 169.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9281
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9542 (4.82)
Highest Score (Z-score): 33.2975 (4.42)
Lowest Score (Z-score): -6.26135 (-3.78)
Finding symmetry equivalents...
Done
1087 unique interpolated peaks in FTF
Storing points...
Done
1087 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.656 0.186 0.862 33.4303 4.45
2 0.656 0.186 0.862 33.4153 4.45
3 0.262 0.934 0.078 32.6596 4.29
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.430346
2 33.415273
3 32.659649
4 32.643737
5 31.820204
6 30.855322
7 30.829295
8 30.719170
9 30.687587
10 30.425426
11 30.298185
12 30.256838
13 30.232930
14 29.892070
15 29.086032
16 29.085211
17 28.862641
18 28.838710
19 28.830936
20 28.822031
21 28.814942
22 28.130806
23 28.088279
24 28.007678
25 28.003952
26 27.263641
27 27.116593
28 26.795611
29 26.765136
30 26.765065
31 26.728282
32 26.679113
33 26.673125
34 26.625391
35 26.616121
36 26.614542
37 26.583568
38 26.528262
39 26.501329
40 26.466883
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #90 of 121
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #90 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.656 0.186 0.862 +24.66 4.45 0 2 33.42/ 33.43
2 4 0.261 0.933 0.078 +23.28 4.29 10 3 32.64/ 32.66
3 8 0.726 0.048 0.996 +21.70 3.89 6 3 30.72/ 30.72
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.661511 2
2 23.276014 3
3 21.703008 3
$$
SET #6 of 32 TRIAL #91 of 121
-----------------------------
Search Euler = 10.5 161.1 252.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6016
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2615 (5.01)
Highest Score (Z-score): 32.6433 (4.27)
Lowest Score (Z-score): -10.0229 (-4.25)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.135 0.271 0.972 32.7814 4.30
2 0.134 0.270 0.972 32.7673 4.30
3 0.624 0.087 0.992 32.6643 4.27
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.781441
2 32.767345
3 32.664272
4 32.654525
5 30.743988
6 30.312214
7 30.286634
8 30.240568
9 29.955562
10 29.757557
11 29.713990
12 29.522593
13 29.517013
14 29.497208
15 29.485481
16 29.467014
17 29.454343
18 29.339224
19 29.024896
20 28.837333
21 28.833052
22 28.773038
23 28.761716
24 28.657335
25 28.645086
26 28.480056
27 28.478855
28 28.298577
29 28.180846
30 28.168535
31 28.073680
32 28.056738
33 27.859313
34 27.838330
35 27.830097
36 27.665529
37 27.556076
38 27.426151
39 27.419402
40 26.980726
41 26.947271
42 26.911335
43 26.875005
44 26.865986
45 26.849132
46 26.838928
47 26.809068
48 26.581964
49 26.532903
50 26.520508
51 26.479499
52 26.466059
53 26.443603
54 26.439618
55 26.278030
56 26.241930
57 26.107481
58 25.997924
59 25.913551
60 25.902702
61 25.875750
62 25.819352
63 25.793532
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #91 of 121
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #91 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.135 0.271 0.972 +23.78 4.30 0 2 32.78/ 32.78
2 3 0.624 0.087 0.992 +23.02 4.27 9 2 32.66/ 32.66
3 5 0.629 0.121 0.011 +21.34 3.89 10 1 30.74/ 30.74
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.780267 2
2 23.022185 2
3 21.337623 1
$$
SET #6 of 32 TRIAL #92 of 121
-----------------------------
Search Euler = 117.9 109.1 162.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8347
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5129 (4.85)
Highest Score (Z-score): 31.7915 (4.18)
Lowest Score (Z-score): -7.68811 (-3.96)
Finding symmetry equivalents...
Done
913 unique interpolated peaks in FTF
Storing points...
Done
913 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.463 0.821 0.946 31.9466 4.22
2 0.971 0.797 0.992 30.7607 3.97
3 0.758 0.942 0.323 29.4139 3.69
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.946573
2 30.760704
3 29.413902
4 29.198789
5 28.989500
6 28.523516
7 28.253490
8 28.242052
9 28.195649
10 27.786170
11 27.560511
12 27.451325
13 27.414008
14 27.210277
15 27.157488
16 27.145399
17 27.134538
18 27.131606
19 27.122799
20 27.107786
21 27.041492
22 27.031809
23 26.973767
24 26.867351
25 26.696909
26 26.679059
27 26.647547
28 26.627520
29 26.565089
30 26.427786
31 26.423570
32 26.413210
33 26.404495
34 26.342483
35 26.320553
36 26.266202
37 26.225090
38 26.211636
39 26.046231
40 26.034022
41 25.991880
42 25.961170
43 25.955926
44 25.932164
45 25.930239
46 25.856931
47 25.809292
48 25.804150
49 25.786709
50 25.556702
51 25.409818
52 25.328476
53 25.315967
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #92 of 121
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #92 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.463 0.821 0.946 +23.31 4.22 0 1 31.95/ 31.95
2 2 0.971 0.797 0.992 +21.33 3.97 10 1 30.76/ 30.76
3 3 0.758 0.942 0.323 +21.07 3.69 10 1 29.41/ 29.41
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.310721 1
2 21.326772 1
3 21.068751 1
$$
SET #6 of 32 TRIAL #93 of 121
-----------------------------
Search Euler = 275.2 132.5 140.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2242
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4403 (4.66)
Highest Score (Z-score): 34.0793 (4.64)
Lowest Score (Z-score): -8.02367 (-4.39)
Finding symmetry equivalents...
Done
1099 unique interpolated peaks in FTF
Storing points...
Done
1099 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.017 0.601 0.139 34.2410 4.68
2 0.334 0.170 0.015 33.9722 4.62
3 0.797 0.819 0.842 33.8832 4.60
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.241000
2 33.972210
3 33.883204
4 33.792863
5 33.541597
6 30.804336
7 30.797780
8 30.599413
9 30.519919
10 30.513135
11 30.191273
12 30.155853
13 29.371931
14 29.342943
15 28.322432
16 28.131825
17 28.086238
18 27.939566
19 27.914211
20 27.792756
21 27.767391
22 27.697975
23 27.656949
24 27.649869
25 27.634549
26 27.466858
27 27.250913
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #93 of 121
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #93 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.017 0.601 0.139 +25.24 4.68 0 2 34.24/ 34.24
2 2 0.334 0.170 0.015 +25.00 4.62 12 1 33.97/ 33.97
3 3 0.797 0.819 0.842 +24.85 4.60 12 1 33.88/ 33.88
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.236507 2
2 24.996446 1
3 24.854589 1
$$
SET #6 of 32 TRIAL #94 of 121
-----------------------------
Search Euler = 242.5 80.3 357.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9723
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4535 (4.95)
Highest Score (Z-score): 33.8594 (4.53)
Lowest Score (Z-score): -8.36957 (-4.00)
Finding symmetry equivalents...
Done
761 unique interpolated peaks in FTF
Storing points...
Done
761 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.158 0.925 0.039 34.0204 4.56
2 0.158 0.926 0.039 34.0137 4.56
3 0.940 0.025 0.371 30.9871 3.95
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.020436
2 34.013743
3 30.987134
4 30.975397
5 30.014584
6 28.887229
7 28.619075
8 28.603654
9 28.495697
10 28.437187
11 28.415790
12 28.387350
13 28.201830
14 28.115182
15 28.082960
16 28.019883
17 27.955129
18 27.844817
19 27.831619
20 27.718799
21 27.552035
22 27.322268
23 27.319436
24 27.226246
25 27.202569
26 27.177346
27 27.142394
28 26.964272
29 26.945747
30 26.873262
31 26.812340
32 26.707422
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #94 of 121
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #94 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.158 0.926 0.039 +24.88 4.56 0 2 34.01/ 34.02
2 3 0.940 0.025 0.371 +20.94 3.95 11 2 30.99/ 30.99
3 12 0.109 0.677 0.683 +19.94 3.42 10 1 28.39/ 28.39
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.880269 2
2 20.941984 2
3 19.935440 1
$$
SET #6 of 32 TRIAL #95 of 121
-----------------------------
Search Euler = 95.5 144.3 318.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6431
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5668 (4.67)
Highest Score (Z-score): 34.1288 (4.62)
Lowest Score (Z-score): -9.62419 (-4.75)
Finding symmetry equivalents...
Done
982 unique interpolated peaks in FTF
Storing points...
Done
982 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.854 0.141 0.137 34.2963 4.65
2 0.358 0.024 0.951 30.7560 3.90
3 0.357 0.022 0.950 30.7490 3.89
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.296341
2 30.756008
3 30.749005
4 30.181340
5 30.175580
6 29.817771
7 29.797211
8 29.732241
9 29.496152
10 29.404709
11 29.334522
12 29.319117
13 29.146402
14 29.138146
15 28.965351
16 28.910677
17 28.773282
18 28.726945
19 28.498637
20 28.418604
21 28.404884
22 28.370998
23 28.359743
24 28.352657
25 27.992174
26 27.926690
27 27.904537
28 27.820818
29 27.808503
30 27.714657
31 27.522058
32 27.512999
33 27.398236
34 27.373456
35 27.370845
36 27.338143
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #95 of 121
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #95 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.854 0.141 0.137 +25.52 4.65 0 1 34.30/ 34.30
2 10 0.275 0.548 0.074 +21.91 3.61 9 1 29.40/ 29.40
3 4 0.901 0.554 0.974 +21.56 3.77 10 2 30.18/ 30.18
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.519753 1
2 21.911333 1
3 21.560736 2
$$
SET #6 of 32 TRIAL #96 of 121
-----------------------------
Search Euler = 98.7 63.3 316.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.572
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.52 (4.36)
Highest Score (Z-score): 30.5845 (3.92)
Lowest Score (Z-score): -2.47801 (-3.67)
Finding symmetry equivalents...
Done
1073 unique interpolated peaks in FTF
Storing points...
Done
1073 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 102 sites over 67.5% of top
102 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.740 0.610 0.972 30.7062 3.94
2 0.247 0.239 0.068 30.4965 3.90
3 0.945 0.649 0.008 30.1228 3.81
#SITES = 102: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.706174
2 30.496512
3 30.122792
4 29.789693
5 29.770702
6 29.536391
7 29.514114
8 29.423249
9 29.212348
10 29.053804
11 28.880236
12 28.876315
13 28.453500
14 28.434295
15 28.233641
16 28.076817
17 28.045472
18 27.884148
19 27.790250
20 27.697990
21 27.688050
22 27.671397
23 27.670233
24 27.663870
25 27.660642
26 27.654736
27 27.570151
28 27.514055
29 27.475626
30 27.326174
31 27.172219
32 27.162191
33 26.999266
34 26.975249
35 26.816668
36 26.806953
37 26.746819
38 26.739048
39 26.707587
40 26.687672
41 26.603634
42 26.579197
43 26.570055
44 26.423662
45 26.396497
46 26.394438
47 26.384245
48 26.379757
49 26.339396
50 26.328353
51 26.319026
52 26.310422
53 26.280235
54 26.260080
55 26.251546
56 26.247252
57 26.244089
58 26.180611
59 26.165770
60 26.053365
61 26.036692
62 26.015063
63 25.923377
64 25.921868
65 25.870382
66 25.867555
67 25.855701
68 25.847060
69 25.803649
70 25.776370
71 25.776295
72 25.776128
73 25.771836
74 25.763260
75 25.733105
76 25.715912
77 25.665008
78 25.640969
79 25.591320
80 25.586540
81 25.580477
82 25.539843
83 25.489874
84 25.484080
85 25.434560
86 25.422844
87 25.405693
88 25.389416
89 25.388478
90 25.382882
91 25.357194
92 25.316508
93 25.295844
94 25.285771
95 25.245413
96 25.216626
97 25.203234
98 25.184307
99 25.177515
100 25.172991
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #96 of 121
0% 100%
|==| DONE
Top 102 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #96 of 121
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 58 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.740 0.610 0.972 +21.96 3.94 0 1 30.71/ 30.71
2 5 0.029 0.152 0.484 +21.22 3.73 14 1 29.77/ 29.77
3 4 0.787 0.096 0.477 +21.16 3.73 15 2 29.79/ 29.79
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.964922 1
2 21.221992 1
3 21.164695 2
$$
SET #6 of 32 TRIAL #97 of 121
-----------------------------
Search Euler = 229.7 176.2 100.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3811
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1449 (4.97)
Highest Score (Z-score): 35.4004 (4.88)
Lowest Score (Z-score): -13.912 (-5.04)
Finding symmetry equivalents...
Done
1051 unique interpolated peaks in FTF
Storing points...
Done
1051 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.908 0.032 0.429 35.5034 4.90
2 0.566 0.009 0.941 31.3807 4.07
3 0.567 0.010 0.942 31.3499 4.06
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.503427
2 31.380732
3 31.349897
4 31.132606
5 30.681339
6 30.366090
7 30.316151
8 30.138041
9 30.125588
10 29.815097
11 29.798394
12 29.790504
13 29.784894
14 29.482353
15 29.431272
16 29.310217
17 28.835902
18 28.769714
19 28.657972
20 28.428461
21 28.063130
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #97 of 121
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #97 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.908 0.032 0.429 +27.48 4.90 0 1 35.50/ 35.50
2 10 0.551 0.449 0.031 +21.97 3.75 13 1 29.82/ 29.82
3 3 0.567 0.010 0.942 +21.95 4.06 14 3 31.35/ 31.38
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.483207 1
2 21.972194 1
3 21.950280 3
$$
SET #6 of 32 TRIAL #98 of 121
-----------------------------
Search Euler = 243.7 86.6 349.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7776
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.515 (4.83)
Highest Score (Z-score): 32.4954 (4.34)
Lowest Score (Z-score): -9.44901 (-4.34)
Finding symmetry equivalents...
Done
824 unique interpolated peaks in FTF
Storing points...
Done
824 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.388 0.987 0.988 32.5826 4.36
2 0.146 0.936 0.041 30.2325 3.87
3 0.967 0.103 0.759 29.9431 3.81
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.582565
2 30.232504
3 29.943074
4 29.929061
5 29.676080
6 29.151885
7 29.134571
8 28.986517
9 28.533639
10 28.169708
11 28.169316
12 28.039204
13 28.020246
14 27.715606
15 27.653318
16 27.652368
17 27.560119
18 27.393291
19 27.393153
20 27.391433
21 27.185308
22 27.184153
23 26.901415
24 26.891043
25 26.710887
26 26.708353
27 26.693366
28 26.673731
29 26.615178
30 26.597689
31 26.561343
32 26.433111
33 26.420514
34 26.383060
35 26.340350
36 26.337011
37 26.315185
38 26.294654
39 26.111351
40 26.075030
41 26.072616
42 26.036725
43 25.968612
44 25.911242
45 25.899246
46 25.888373
47 25.850915
48 25.807397
49 25.772982
50 25.741359
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #98 of 121
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #98 of 121
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.388 0.987 0.988 +22.36 4.36 0 1 32.58/ 32.58
2 5 0.970 0.017 0.366 +21.32 3.76 14 1 29.68/ 29.68
3 2 0.146 0.936 0.041 +21.26 3.87 5 1 30.23/ 30.23
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.357499 1
2 21.324163 1
3 21.259036 1
$$
SET #6 of 32 TRIAL #99 of 121
-----------------------------
Search Euler = 278.1 111.5 116.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0785
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9083 (4.70)
Highest Score (Z-score): 31.7902 (4.23)
Lowest Score (Z-score): -11.0022 (-4.87)
Finding symmetry equivalents...
Done
956 unique interpolated peaks in FTF
Storing points...
Done
956 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.654 0.031 0.823 31.9414 4.26
2 0.781 0.743 0.879 31.5312 4.17
3 0.780 0.742 0.878 31.5021 4.17
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.941421
2 31.531158
3 31.502091
4 31.290664
5 29.830774
6 29.817063
7 29.680682
8 29.663963
9 29.503325
10 29.396563
11 29.078642
12 28.933216
13 28.881519
14 28.731471
15 28.725767
16 28.432059
17 28.407024
18 28.318090
19 28.296852
20 28.159967
21 27.820215
22 27.816456
23 27.815727
24 27.744177
25 27.736698
26 27.666565
27 27.658903
28 27.599600
29 27.546033
30 27.514747
31 27.364986
32 27.090930
33 27.075739
34 27.061467
35 26.764167
36 26.570392
37 26.550095
38 26.380901
39 26.331063
40 26.318197
41 26.287914
42 26.213713
43 26.207987
44 26.126667
45 26.095317
46 25.935270
47 25.925930
48 25.842711
49 25.834454
50 25.830743
51 25.795046
52 25.786992
53 25.772599
54 25.697899
55 25.687515
56 25.596943
57 25.588420
58 25.576067
59 25.551317
60 25.546306
61 25.528286
62 25.524016
63 25.517176
64 25.508369
65 25.489760
66 25.470602
67 25.454849
68 25.442930
69 25.436068
70 25.435256
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #99 of 121
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #99 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.654 0.031 0.823 +23.13 4.26 0 1 31.94/ 31.94
2 2 0.781 0.743 0.879 +22.31 4.17 8 2 31.53/ 31.53
3 4 0.519 0.769 0.912 +22.27 4.12 6 1 31.29/ 31.29
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.133009 1
2 22.313834 2
3 22.267701 1
$$
SET #6 of 32 TRIAL #100 of 121
------------------------------
Search Euler = 73.9 76.6 334.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4238
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7448 (4.66)
Highest Score (Z-score): 30.7533 (4.08)
Lowest Score (Z-score): -10.0959 (-4.68)
Finding symmetry equivalents...
Done
978 unique interpolated peaks in FTF
Storing points...
Done
978 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.899 0.698 0.032 30.7953 4.08
2 0.898 0.697 0.031 30.7864 4.08
3 0.900 0.699 0.032 30.7050 4.07
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.795303
2 30.786379
3 30.704970
4 30.429448
5 30.246130
6 30.235197
7 29.697142
8 29.674230
9 29.589483
10 28.897465
11 28.857578
12 28.833916
13 28.366691
14 28.288171
15 28.013071
16 27.861354
17 27.856094
18 27.698181
19 27.264356
20 27.258279
21 27.164449
22 27.124839
23 27.008175
24 26.851173
25 26.802138
26 26.733732
27 26.708115
28 26.624636
29 26.539857
30 26.528735
31 26.424476
32 26.416069
33 26.354911
34 26.261971
35 26.249564
36 26.246925
37 26.242431
38 26.227095
39 26.224704
40 26.217167
41 26.210179
42 26.187960
43 26.184472
44 26.181452
45 26.177155
46 26.063061
47 26.019911
48 26.011437
49 25.876601
50 25.835888
51 25.795526
52 25.752762
53 25.715418
54 25.704113
55 25.619503
56 25.548371
57 25.477215
58 25.434789
59 25.385353
60 25.313325
61 25.303590
62 25.272733
63 25.259387
64 25.242228
65 25.228898
66 25.218542
67 25.196350
68 25.163820
69 25.147360
70 25.127486
71 25.120094
72 25.022477
73 24.980504
74 24.950249
75 24.905548
76 24.903709
77 24.818279
78 24.814892
79 24.759657
80 24.749273
81 24.748692
82 24.733813
83 24.710308
84 24.679667
85 24.644603
86 24.610037
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #100 of 121
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #100 of 121
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 9 0.424 0.115 0.614 +22.18 3.83 0 1 29.59/ 29.59
2 8 0.479 0.756 0.046 +21.58 3.84 15 2 29.67/ 29.70
3 2 0.898 0.697 0.031 +21.20 4.08 13 3 30.79/ 30.80
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.184608 1
2 21.579924 2
3 21.204590 3
$$
SET #6 of 32 TRIAL #101 of 121
------------------------------
Search Euler = 329.7 17.9 257.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2859
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9591 (4.39)
Highest Score (Z-score): 30.0779 (3.90)
Lowest Score (Z-score): -6.87031 (-4.52)
Finding symmetry equivalents...
Done
1033 unique interpolated peaks in FTF
Storing points...
Done
1033 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 122 sites over 67.5% of top
122 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.590 0.930 0.978 30.2203 3.93
2 0.590 0.930 0.978 30.2140 3.93
3 0.804 0.999 0.628 29.9031 3.86
#SITES = 122: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.220283
2 30.214043
3 29.903069
4 29.899860
5 29.554415
6 29.473749
7 29.462982
8 28.894528
9 28.845469
10 28.833731
11 28.497246
12 28.473563
13 28.426947
14 28.377146
15 28.359407
16 28.249241
17 28.143699
18 27.903389
19 27.879290
20 27.809854
21 27.790936
22 27.775094
23 27.772682
24 27.708829
25 27.671825
26 27.641042
27 27.535377
28 27.516685
29 27.455654
30 27.407597
31 27.359759
32 27.213979
33 27.209680
34 27.182969
35 27.021745
36 27.011409
37 27.004488
38 26.933849
39 26.919063
40 26.918366
41 26.823777
42 26.798487
43 26.778438
44 26.775648
45 26.767619
46 26.722392
47 26.699877
48 26.681792
49 26.677841
50 26.661780
51 26.632417
52 26.578293
53 26.572176
54 26.520207
55 26.510415
56 26.477632
57 26.463476
58 26.460456
59 26.448699
60 26.389011
61 26.372884
62 26.372852
63 26.156725
64 26.073967
65 26.040763
66 26.020220
67 25.995544
68 25.972431
69 25.933907
70 25.899022
71 25.893518
72 25.888537
73 25.738028
74 25.703585
75 25.701595
76 25.669166
77 25.668986
78 25.651386
79 25.615138
80 25.594788
81 25.491612
82 25.444634
83 25.384768
84 25.379710
85 25.351695
86 25.337617
87 25.319327
88 25.244358
89 25.227176
90 25.224715
91 25.220118
92 25.167869
93 25.167662
94 25.164875
95 25.136434
96 25.092634
97 25.086321
98 25.076099
99 25.069548
100 25.058090
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #101 of 121
0% 100%
|==| DONE
Top 122 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #101 of 121
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 62 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.590 0.930 0.978 +21.74 3.93 0 2 30.21/ 30.22
2 5 0.342 0.095 0.623 +21.04 3.78 12 1 29.55/ 29.55
3 7 0.159 0.163 0.419 +21.00 3.76 14 2 29.46/ 29.47
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.743129 2
2 21.035506 1
3 20.999878 2
$$
SET #6 of 32 TRIAL #102 of 121
------------------------------
Search Euler = 278.2 76.7 301.5, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.864
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0657 (4.59)
Highest Score (Z-score): 31.1973 (4.17)
Lowest Score (Z-score): -7.70815 (-4.31)
Finding symmetry equivalents...
Done
992 unique interpolated peaks in FTF
Storing points...
Done
992 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.610 0.454 0.005 31.2115 4.17
2 0.917 0.020 0.400 31.1503 4.16
3 0.149 0.814 0.739 29.6091 3.82
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.211507
2 31.150272
3 29.609067
4 28.639634
5 28.636274
6 28.125500
7 28.101157
8 28.033047
9 28.021214
10 27.689055
11 27.623217
12 27.602097
13 27.553377
14 27.523463
15 27.282737
16 27.276091
17 27.244805
18 27.237457
19 27.147704
20 27.133794
21 27.065720
22 27.054072
23 27.040732
24 26.861686
25 26.731705
26 26.668207
27 26.659970
28 26.632109
29 26.629478
30 26.578904
31 26.573340
32 26.512136
33 26.489980
34 26.383422
35 26.179683
36 26.089169
37 26.086577
38 26.068111
39 26.026822
40 26.016315
41 26.010812
42 26.003446
43 25.986088
44 25.954590
45 25.940637
46 25.936123
47 25.846180
48 25.716636
49 25.694016
50 25.692658
51 25.692402
52 25.680345
53 25.670151
54 25.590460
55 25.586495
56 25.586078
57 25.585628
58 25.560599
59 25.560026
60 25.339638
61 25.279782
62 25.263136
63 25.257875
64 25.232598
65 25.219379
66 25.204391
67 25.069604
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #102 of 121
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #102 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.917 0.020 0.400 +22.46 4.16 0 1 31.15/ 31.15
2 1 0.610 0.454 0.005 +22.12 4.17 12 1 31.21/ 31.21
3 3 0.149 0.814 0.739 +20.95 3.82 12 1 29.61/ 29.61
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.462974 1
2 22.122075 1
3 20.948455 1
$$
SET #6 of 32 TRIAL #103 of 121
------------------------------
Search Euler = 182.6 167.7 246.4, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4916
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7877 (4.79)
Highest Score (Z-score): 36.3992 (5.14)
Lowest Score (Z-score): -8.32089 (-4.20)
Finding symmetry equivalents...
Done
1193 unique interpolated peaks in FTF
Storing points...
Done
1193 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.849 0.009 0.541 36.5650 5.18
2 0.850 0.009 0.542 36.5357 5.17
3 0.043 0.037 0.443 34.5305 4.75
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.564986
2 36.535722
3 34.530540
4 34.487048
5 32.434577
6 32.417895
7 32.121996
8 31.292430
9 30.259461
10 30.171236
11 30.165342
12 29.869788
13 29.471986
14 29.448708
15 28.813406
16 28.689821
17 28.543253
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #103 of 121
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #103 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.043 0.037 0.443 +26.32 4.75 0 2 34.53/ 34.53
2 2 0.850 0.009 0.542 +25.37 5.17 5 2 36.54/ 36.56
3 6 0.769 0.073 0.441 +22.43 4.31 6 2 32.42/ 32.43
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.315271 2
2 25.371288 2
3 22.428730 2
$$
SET #6 of 32 TRIAL #104 of 121
------------------------------
Search Euler = 293.6 5.7 299.7, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.86
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8185 (4.48)
Highest Score (Z-score): 31.9817 (4.28)
Lowest Score (Z-score): -6.6843 (-4.36)
Finding symmetry equivalents...
Done
1219 unique interpolated peaks in FTF
Storing points...
Done
1219 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.458 0.515 0.500 32.0987 4.31
2 0.414 0.036 0.519 31.5187 4.18
3 0.115 0.111 0.056 29.4637 3.72
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.098726
2 31.518656
3 29.463657
4 29.280497
5 29.197999
6 29.033315
7 29.013438
8 28.988738
9 28.393884
10 28.372615
11 28.369716
12 28.352645
13 28.189365
14 28.154538
15 27.997216
16 27.934988
17 27.925335
18 27.892815
19 27.864657
20 27.847004
21 27.558430
22 27.253793
23 27.216353
24 27.176661
25 27.144979
26 27.108024
27 27.043535
28 26.994884
29 26.991363
30 26.984690
31 26.962131
32 26.752270
33 26.733822
34 26.726486
35 26.672303
36 26.668137
37 26.638879
38 26.631878
39 26.631639
40 26.523409
41 26.496574
42 26.494117
43 26.479199
44 26.427663
45 26.378974
46 26.353456
47 26.325075
48 26.267636
49 26.247109
50 26.229913
51 26.210939
52 26.207865
53 26.176510
54 26.139069
55 26.095772
56 26.081250
57 26.044946
58 26.036473
59 26.033271
60 26.026020
61 25.999159
62 25.998837
63 25.985918
64 25.968584
65 25.949565
66 25.930275
67 25.865636
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #104 of 121
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #104 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.458 0.515 0.500 +21.82 4.31 0 1 32.10/ 32.10
2 2 0.414 0.036 0.519 +21.38 4.18 10 1 31.52/ 31.52
3 3 0.115 0.111 0.056 +20.62 3.72 12 1 29.46/ 29.46
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.815510 1
2 21.377989 1
3 20.623538 1
$$
SET #6 of 32 TRIAL #105 of 121
------------------------------
Search Euler = 84.0 101.0 133.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1317
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9872 (4.65)
Highest Score (Z-score): 32.1664 (4.34)
Lowest Score (Z-score): -6.13568 (-3.89)
Finding symmetry equivalents...
Done
971 unique interpolated peaks in FTF
Storing points...
Done
971 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.273 0.110 0.991 32.3326 4.37
2 0.809 0.209 0.232 32.2302 4.35
3 0.288 0.394 0.988 31.1454 4.12
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.332594
2 32.230231
3 31.145403
4 31.111836
5 30.804836
6 30.168811
7 28.980347
8 28.894273
9 28.874336
10 28.857228
11 28.855034
12 28.288729
13 27.948354
14 27.899592
15 27.888876
16 27.809504
17 27.791837
18 27.686942
19 27.642063
20 27.629334
21 27.595395
22 27.572131
23 27.519513
24 27.442177
25 27.395218
26 27.393142
27 27.302606
28 27.301956
29 27.299336
30 27.198911
31 27.170061
32 27.117508
33 27.116415
34 27.113704
35 27.086729
36 27.068480
37 27.033381
38 26.904382
39 26.885920
40 26.789283
41 26.773993
42 26.745534
43 26.648938
44 26.626999
45 26.569848
46 26.520286
47 26.510095
48 26.427471
49 26.413421
50 26.406772
51 26.382340
52 26.352020
53 26.305478
54 26.291428
55 26.274829
56 26.262418
57 26.226411
58 26.116251
59 26.114329
60 26.031525
61 26.005878
62 25.926644
63 25.925241
64 25.922842
65 25.848186
66 25.811737
67 25.801109
68 25.787783
69 25.743600
70 25.737961
71 25.733955
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #105 of 121
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #105 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.809 0.209 0.232 +23.90 4.35 0 1 32.23/ 32.23
2 4 0.288 0.394 0.988 +22.56 4.11 12 2 31.11/ 31.15
3 1 0.273 0.110 0.991 +22.55 4.37 11 1 32.33/ 32.33
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.900310 1
2 22.555695 2
3 22.549943 1
$$
SET #6 of 32 TRIAL #106 of 121
------------------------------
Search Euler = 253.1 76.1 334.1, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4092
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4977 (4.99)
Highest Score (Z-score): 31.994 (4.31)
Lowest Score (Z-score): -9.82066 (-4.07)
Finding symmetry equivalents...
Done
884 unique interpolated peaks in FTF
Storing points...
Done
884 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.070 0.595 0.162 32.0965 4.33
2 0.752 0.963 0.553 31.5274 4.21
3 0.750 0.961 0.552 31.4101 4.19
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.096532
2 31.527388
3 31.410094
4 30.968065
5 29.391290
6 29.307069
7 29.049927
8 28.174788
9 28.154558
10 27.921936
11 27.611610
12 27.419852
13 27.415847
14 27.203729
15 26.970540
16 26.963145
17 26.923363
18 26.822844
19 26.736076
20 26.722804
21 26.504850
22 26.499945
23 26.497636
24 26.486504
25 26.431776
26 26.424236
27 26.423311
28 26.397169
29 26.382654
30 26.366086
31 26.347208
32 26.301329
33 26.275736
34 26.188784
35 26.108591
36 26.087458
37 26.067649
38 26.056612
39 25.995103
40 25.993364
41 25.970116
42 25.912013
43 25.905034
44 25.890859
45 25.813750
46 25.771333
47 25.714638
48 25.698463
49 25.667715
50 25.625566
51 25.611034
52 25.568812
53 25.555358
54 25.552535
55 25.401641
56 25.394221
57 25.388905
58 25.353107
59 25.339116
60 25.158573
61 25.148002
62 25.145773
63 25.133675
64 25.118151
65 25.091055
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #106 of 121
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #106 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.070 0.595 0.162 +22.91 4.33 0 1 32.10/ 32.10
2 3 0.750 0.961 0.552 +22.33 4.19 14 3 31.41/ 31.53
3 7 0.719 0.598 0.104 +21.17 3.72 7 1 29.05/ 29.05
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.913364 1
2 22.326699 3
3 21.168625 1
$$
SET #6 of 32 TRIAL #107 of 121
------------------------------
Search Euler = 267.5 104.3 128.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0305
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9656 (4.64)
Highest Score (Z-score): 31.4062 (4.19)
Lowest Score (Z-score): -6.8109 (-4.04)
Finding symmetry equivalents...
Done
902 unique interpolated peaks in FTF
Storing points...
Done
902 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.889 0.078 0.515 31.4521 4.20
2 0.890 0.079 0.515 31.3582 4.18
3 0.866 0.053 0.504 30.7456 4.05
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.452124
2 31.358213
3 30.745629
4 30.398916
5 30.040955
6 29.268007
7 29.250145
8 29.181958
9 29.180728
10 29.124140
11 29.120172
12 28.768226
13 28.741239
14 28.734821
15 28.262915
16 28.260034
17 28.227429
18 28.218684
19 28.128734
20 28.102679
21 28.097957
22 28.062340
23 27.464647
24 27.419402
25 27.406156
26 27.396103
27 27.161803
28 27.108681
29 27.103013
30 27.093588
31 26.978222
32 26.951948
33 26.918000
34 26.841196
35 26.832890
36 26.785045
37 26.783659
38 26.778842
39 26.750592
40 26.715609
41 26.691643
42 26.451532
43 26.424513
44 26.324600
45 26.300864
46 26.278580
47 26.208680
48 26.056427
49 26.034321
50 26.002007
51 25.867234
52 25.829961
53 25.765995
54 25.747611
55 25.741287
56 25.716503
57 25.589900
58 25.584694
59 25.498836
60 25.497326
61 25.488843
62 25.459868
63 25.437177
64 25.425518
65 25.398741
66 25.395567
67 25.388859
68 25.316863
69 25.239796
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #107 of 121
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #107 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.693 0.133 0.546 +22.19 3.97 0 1 30.40/ 30.40
2 2 0.890 0.079 0.515 +21.17 4.18 5 2 31.36/ 31.45
3 11 0.454 0.121 0.916 +20.28 3.70 12 2 29.12/ 29.12
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.191113 1
2 21.169349 2
3 20.282938 2
$$
SET #6 of 32 TRIAL #108 of 121
------------------------------
Search Euler = 70.6 65.3 343.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5578
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6335 (4.61)
Highest Score (Z-score): 31.6077 (4.33)
Lowest Score (Z-score): -9.00786 (-4.48)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.884 0.688 0.028 31.7579 4.36
2 0.884 0.687 0.028 31.7262 4.36
3 0.886 0.689 0.029 31.6731 4.35
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.757937
2 31.726205
3 31.673051
4 31.634040
5 31.632741
6 28.881514
7 28.840426
8 28.645793
9 28.615950
10 28.431719
11 27.944388
12 27.922996
13 27.824606
14 27.798533
15 27.486195
16 27.469175
17 27.303390
18 27.244871
19 27.081276
20 26.984135
21 26.875348
22 26.679999
23 26.448075
24 26.434079
25 26.328130
26 26.284383
27 26.275424
28 26.189473
29 25.856392
30 25.854136
31 25.853234
32 25.756045
33 25.729447
34 25.646495
35 25.428128
36 25.416762
37 25.400743
38 25.375648
39 25.372814
40 25.349877
41 25.339234
42 25.327284
43 25.322983
44 25.242347
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #108 of 121
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #108 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.777 0.142 0.524 +22.68 4.34 0 2 31.63/ 31.63
2 2 0.884 0.687 0.028 +22.35 4.36 15 3 31.73/ 31.76
3 10 0.384 0.410 0.963 +20.90 3.64 14 1 28.43/ 28.43
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.683127 2
2 22.352872 3
3 20.897385 1
$$
SET #6 of 32 TRIAL #109 of 121
------------------------------
Search Euler = 273.6 120.1 121.4, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3648
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7819 (4.66)
Highest Score (Z-score): 32.0688 (4.35)
Lowest Score (Z-score): -11.5521 (-5.01)
Finding symmetry equivalents...
Done
998 unique interpolated peaks in FTF
Storing points...
Done
998 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.241 0.241 0.977 32.2210 4.39
2 0.242 0.241 0.978 32.2090 4.38
3 0.272 0.219 0.014 31.7366 4.28
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.220968
2 32.209034
3 31.736590
4 31.541983
5 31.537760
6 31.529944
7 31.529919
8 30.853064
9 29.715873
10 28.935135
11 28.923382
12 28.777370
13 28.448239
14 28.447348
15 28.223724
16 27.943579
17 27.941511
18 27.930870
19 27.779935
20 27.733312
21 27.726877
22 27.714022
23 27.686050
24 27.601118
25 27.518351
26 27.462550
27 27.395366
28 27.123527
29 27.109279
30 26.823457
31 26.806948
32 26.802569
33 26.540855
34 26.477797
35 26.444047
36 26.412100
37 26.352340
38 26.348508
39 26.346229
40 26.315236
41 26.312694
42 26.309715
43 26.257302
44 26.246459
45 26.223586
46 26.218474
47 26.151175
48 26.127200
49 26.112171
50 26.110936
51 26.109130
52 26.107995
53 26.102971
54 26.074124
55 25.990840
56 25.909523
57 25.879291
58 25.879164
59 25.854692
60 25.830823
61 25.759275
62 25.736661
63 25.711551
64 25.707142
65 25.658888
66 25.651989
67 25.615324
68 25.590739
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #109 of 121
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #109 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.272 0.219 0.014 +23.52 4.28 0 3 31.74/ 31.74
2 1 0.241 0.241 0.977 +22.97 4.39 1 2 32.22/ 32.22
3 7 0.257 0.690 0.931 +22.33 4.24 11 2 31.53/ 31.54
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.516924 3
2 22.970383 2
3 22.327962 2
$$
SET #6 of 32 TRIAL #110 of 121
------------------------------
Search Euler = 265.2 98.5 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1211
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5654 (4.69)
Highest Score (Z-score): 33.5412 (4.68)
Lowest Score (Z-score): -8.34837 (-4.24)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.500 0.027 0.996 33.7216 4.72
2 0.538 0.605 0.038 31.0333 4.15
3 0.921 0.092 0.525 30.0953 3.95
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.721555
2 31.033305
3 30.095294
4 30.020561
5 29.191997
6 28.775057
7 28.692534
8 28.679546
9 28.276307
10 28.238502
11 28.229643
12 27.730506
13 27.716292
14 27.674583
15 27.600839
16 27.494497
17 27.483819
18 27.380708
19 27.368446
20 27.364875
21 27.165288
22 27.143789
23 27.027091
24 26.846641
25 26.795964
26 26.721431
27 26.718203
28 26.600812
29 26.598636
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #110 of 121
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #110 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.538 0.605 0.038 +22.94 4.15 0 1 31.03/ 31.03
2 1 0.500 0.027 0.996 +22.52 4.72 10 1 33.72/ 33.72
3 4 0.921 0.093 0.525 +21.28 3.93 14 3 30.02/ 30.10
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.935894 1
2 22.523230 1
3 21.275666 3
$$
SET #6 of 32 TRIAL #111 of 121
------------------------------
Search Euler = 74.0 75.2 340.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2853
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4789 (4.66)
Highest Score (Z-score): 32.0951 (4.43)
Lowest Score (Z-score): -9.02702 (-4.40)
Finding symmetry equivalents...
Done
1005 unique interpolated peaks in FTF
Storing points...
Done
1005 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.901 0.705 0.027 32.1150 4.43
2 0.900 0.704 0.026 32.1045 4.43
3 0.902 0.706 0.027 32.0265 4.41
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.114988
2 32.104513
3 32.026521
4 30.897159
5 29.756778
6 28.672212
7 28.632915
8 28.449310
9 28.364869
10 28.342756
11 28.294889
12 28.280272
13 28.082739
14 28.021251
15 28.011935
16 27.971661
17 27.623471
18 27.616120
19 27.428172
20 27.418596
21 27.393448
22 27.274470
23 27.237516
24 27.210618
25 27.083916
26 26.810570
27 26.778548
28 26.769819
29 26.755761
30 26.727417
31 26.722556
32 26.368839
33 26.339371
34 26.327871
35 26.221951
36 26.206461
37 26.197311
38 26.061608
39 25.957199
40 25.908184
41 25.700614
42 25.644568
43 25.622125
44 25.615295
45 25.575620
46 25.475831
47 25.440055
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #111 of 121
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #111 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.901 0.705 0.027 +22.32 4.43 0 5 32.11/ 32.11
2 6 0.553 0.956 0.226 +20.24 3.69 12 2 28.67/ 28.67
3 16 0.224 0.148 0.038 +20.21 3.54 8 1 27.97/ 27.97
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.319751 5
2 20.236810 2
3 20.206625 1
$$
SET #6 of 32 TRIAL #112 of 121
------------------------------
Search Euler = 113.5 103.2 162.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7214
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8576 (4.81)
Highest Score (Z-score): 30.8597 (4.16)
Lowest Score (Z-score): -10.0589 (-4.35)
Finding symmetry equivalents...
Done
893 unique interpolated peaks in FTF
Storing points...
Done
893 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.758 0.562 0.994 30.9138 4.17
2 0.970 0.810 0.991 28.6528 3.70
3 0.245 0.572 0.014 28.2955 3.62
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.913789
2 28.652793
3 28.295477
4 28.089339
5 28.073806
6 28.071067
7 27.929643
8 27.820362
9 27.374862
10 27.366964
11 27.170146
12 27.129911
13 27.101789
14 27.090884
15 27.041813
16 26.975007
17 26.973770
18 26.965455
19 26.824238
20 26.551579
21 26.437794
22 26.238642
23 26.215992
24 26.206019
25 26.177154
26 26.145871
27 26.110349
28 26.044359
29 25.993852
30 25.985371
31 25.964156
32 25.954738
33 25.890342
34 25.749462
35 25.671698
36 25.670478
37 25.539095
38 25.519401
39 25.481333
40 25.469448
41 25.442050
42 25.412233
43 25.406042
44 25.278005
45 25.260571
46 25.260507
47 25.258750
48 25.249986
49 25.222990
50 25.116888
51 25.115050
52 25.101026
53 25.081657
54 25.062284
55 25.022008
56 25.014598
57 24.931673
58 24.910740
59 24.908306
60 24.822084
61 24.775419
62 24.770525
63 24.753597
64 24.736992
65 24.671534
66 24.588400
67 24.573702
68 24.555456
69 24.539898
70 24.473929
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #112 of 121
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #112 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.758 0.562 0.994 +21.84 4.17 0 1 30.91/ 30.91
2 7 0.383 0.384 0.438 +19.78 3.55 15 1 27.93/ 27.93
3 6 0.411 0.512 0.104 +19.47 3.58 8 3 28.07/ 28.09
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.836077 1
2 19.784458 1
3 19.465738 3
$$
SET #6 of 32 TRIAL #113 of 121
------------------------------
Search Euler = 24.8 7.5 208.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8989
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8873 (4.63)
Highest Score (Z-score): 33.8457 (4.74)
Lowest Score (Z-score): -10.321 (-4.79)
Finding symmetry equivalents...
Done
948 unique interpolated peaks in FTF
Storing points...
Done
948 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.075 0.077 0.053 33.9770 4.77
2 0.075 0.077 0.053 33.9689 4.77
3 0.457 0.504 0.500 33.2461 4.61
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.976963
2 33.968884
3 33.246146
4 32.744670
5 32.704580
6 30.295036
7 30.012688
8 30.007402
9 29.571391
10 28.937187
11 28.920866
12 28.713930
13 28.475312
14 28.290240
15 28.177869
16 28.095177
17 27.863757
18 27.822326
19 27.719237
20 27.701994
21 27.346677
22 27.289160
23 27.283361
24 27.082831
25 26.805571
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #113 of 121
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #113 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.075 0.077 0.053 +24.70 4.77 0 2 33.97/ 33.98
2 4 0.112 0.372 0.960 +23.91 4.50 7 2 32.74/ 32.74
3 3 0.457 0.504 0.500 +21.72 4.61 12 1 33.25/ 33.25
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.695495 2
2 23.908501 2
3 21.723296 1
$$
SET #6 of 32 TRIAL #114 of 121
------------------------------
Search Euler = 255.4 10.1 341.3, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7097
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2472 (4.48)
Highest Score (Z-score): 30.1451 (4.00)
Lowest Score (Z-score): -8.13562 (-4.55)
Finding symmetry equivalents...
Done
1305 unique interpolated peaks in FTF
Storing points...
Done
1305 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 115 sites over 67.5% of top
115 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.596 0.279 0.002 30.2152 4.01
2 0.642 0.354 0.941 29.7310 3.90
3 0.642 0.355 0.942 29.7172 3.90
#SITES = 115: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.215213
2 29.731047
3 29.717197
4 29.344378
5 29.340579
6 28.809140
7 28.806441
8 28.498377
9 28.366758
10 28.353786
11 28.271480
12 28.271143
13 28.067744
14 27.789733
15 27.696079
16 27.527644
17 27.481491
18 27.250912
19 27.192275
20 27.178610
21 26.997187
22 26.910776
23 26.910051
24 26.891105
25 26.783976
26 26.747171
27 26.587244
28 26.570045
29 26.457760
30 26.444808
31 26.323177
32 26.302919
33 26.286768
34 26.279610
35 26.233020
36 26.205017
37 26.115690
38 25.980397
39 25.941621
40 25.892185
41 25.845439
42 25.632543
43 25.620395
44 25.612587
45 25.606382
46 25.600987
47 25.595959
48 25.570323
49 25.562008
50 25.541193
51 25.500040
52 25.480176
53 25.400577
54 25.369958
55 25.367301
56 25.346510
57 25.341192
58 25.332786
59 25.302722
60 25.279028
61 25.197723
62 25.185687
63 25.184725
64 25.180515
65 25.137987
66 25.128090
67 25.125135
68 25.087563
69 25.079895
70 25.035861
71 25.015654
72 25.012196
73 25.002410
74 24.991419
75 24.967009
76 24.966013
77 24.964517
78 24.962958
79 24.926659
80 24.919810
81 24.919063
82 24.917992
83 24.917580
84 24.805355
85 24.794362
86 24.792315
87 24.783384
88 24.778320
89 24.774058
90 24.744502
91 24.695568
92 24.659340
93 24.655378
94 24.650609
95 24.645087
96 24.640996
97 24.613082
98 24.576778
99 24.549405
100 24.525738
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #114 of 121
0% 100%
|==| DONE
Top 115 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #114 of 121
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.642 0.355 0.942 +21.53 3.90 0 2 29.72/ 29.73
2 1 0.596 0.279 0.002 +20.90 4.01 2 1 30.22/ 30.22
3 6 0.939 0.612 0.773 +20.39 3.70 8 2 28.81/ 28.81
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.529488 2
2 20.902351 1
3 20.388127 2
$$
SET #6 of 32 TRIAL #115 of 121
------------------------------
Search Euler = 248.9 75.6 349.9, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5465
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7039 (4.83)
Highest Score (Z-score): 33.9188 (4.81)
Lowest Score (Z-score): -10.4923 (-4.39)
Finding symmetry equivalents...
Done
981 unique interpolated peaks in FTF
Storing points...
Done
981 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.157 0.947 0.036 34.1306 4.85
2 0.048 0.579 0.131 31.5969 4.33
3 0.047 0.578 0.131 31.5851 4.32
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.130581
2 31.596877
3 31.585057
4 30.948520
5 29.482290
6 29.408664
7 29.209482
8 28.965452
9 28.347001
10 28.198245
11 27.919074
12 27.908803
13 27.798063
14 27.761096
15 27.750196
16 27.602755
17 27.464656
18 27.366980
19 27.127119
20 27.119130
21 27.084068
22 26.597101
23 26.592696
24 26.541222
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #115 of 121
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #115 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.157 0.947 0.036 +25.59 4.85 0 1 34.13/ 34.13
2 2 0.048 0.579 0.131 +22.52 4.33 8 3 31.60/ 31.60
3 14 0.394 0.139 0.025 +20.73 3.53 5 4 27.76/ 27.80
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.592346 1
2 22.521057 3
3 20.728004 4
$$
SET #6 of 32 TRIAL #116 of 121
------------------------------
Search Euler = 78.3 49.4 323.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.8188
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7945 (4.61)
Highest Score (Z-score): 30.3378 (4.02)
Lowest Score (Z-score): -7.12384 (-4.11)
Finding symmetry equivalents...
Done
1060 unique interpolated peaks in FTF
Storing points...
Done
1060 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 106 sites over 67.5% of top
106 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.217 0.144 0.045 30.3825 4.03
2 0.219 0.145 0.045 30.3474 4.03
3 0.195 0.691 0.171 30.0340 3.96
#SITES = 106: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.382490
2 30.347424
3 30.034018
4 30.018507
5 30.002852
6 29.992038
7 29.695668
8 29.531909
9 29.244331
10 29.230770
11 29.158702
12 29.153937
13 29.148351
14 28.999049
15 28.846633
16 28.815714
17 28.813873
18 28.624769
19 28.497267
20 28.489712
21 28.470851
22 28.350445
23 28.338090
24 28.215062
25 28.041502
26 27.994325
27 27.763753
28 27.752919
29 27.747074
30 27.745204
31 27.610962
32 27.580684
33 27.539128
34 27.476452
35 27.475382
36 27.462925
37 27.244774
38 27.116302
39 27.104080
40 27.031735
41 26.823374
42 26.802992
43 26.755358
44 26.754155
45 26.559575
46 26.558113
47 26.541422
48 26.522545
49 26.491074
50 26.454572
51 26.424823
52 26.424554
53 26.381473
54 26.370911
55 26.359623
56 26.259302
57 26.220126
58 26.217334
59 26.127094
60 26.100548
61 26.095106
62 26.082675
63 26.012566
64 25.967122
65 25.928550
66 25.916503
67 25.780919
68 25.756539
69 25.616359
70 25.608561
71 25.598088
72 25.595538
73 25.595479
74 25.585049
75 25.533222
76 25.527557
77 25.512514
78 25.436993
79 25.356793
80 25.315224
81 25.309017
82 25.293412
83 25.291701
84 25.268402
85 25.255504
86 25.253093
87 25.237682
88 25.214785
89 25.209752
90 25.194373
91 25.095415
92 25.026341
93 24.971784
94 24.835552
95 24.810737
96 24.773538
97 24.695187
98 24.677032
99 24.578183
100 24.506775
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #116 of 121
0% 100%
|==| DONE
Top 106 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #116 of 121
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.219 0.145 0.045 +21.87 4.03 0 2 30.35/ 30.38
2 8 0.894 0.707 0.136 +21.04 3.85 9 1 29.53/ 29.53
3 5 0.195 0.692 0.171 +21.00 3.95 11 2 30.00/ 30.03
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.872888 2
2 21.039490 1
3 20.995273 2
$$
SET #6 of 32 TRIAL #117 of 121
------------------------------
Search Euler = 210.8 101.3 19.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1618
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7135 (4.80)
Highest Score (Z-score): 37.8782 (5.65)
Lowest Score (Z-score): -10.1139 (-4.34)
Finding symmetry equivalents...
Done
894 unique interpolated peaks in FTF
Storing points...
Done
894 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.403 0.190 0.089 38.0472 5.69
2 0.403 0.190 0.089 38.0468 5.69
3 0.952 0.960 0.452 30.2286 4.06
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.047153
2 38.046826
3 30.228553
4 30.043273
5 29.310630
6 29.300622
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #117 of 121
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #117 of 121
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.403 0.190 0.089 +28.63 5.69 0 2 38.05/ 38.05
2 3 0.952 0.960 0.452 +21.28 4.06 14 1 30.23/ 30.23
3 4 0.634 0.171 0.056 +20.45 4.02 5 1 30.04/ 30.04
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.633123 2
2 21.281013 1
3 20.448974 1
$$
SET #6 of 32 TRIAL #118 of 121
------------------------------
Search Euler = 11.8 162.0 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5884
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2004 (5.00)
Highest Score (Z-score): 33.6953 (4.70)
Lowest Score (Z-score): -11.635 (-4.37)
Finding symmetry equivalents...
Done
897 unique interpolated peaks in FTF
Storing points...
Done
897 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.612 0.073 0.990 33.9921 4.76
2 0.612 0.072 0.990 33.9877 4.76
3 0.131 0.273 0.970 30.1291 3.98
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.992071
2 33.987697
3 30.129088
4 30.127712
5 29.731062
6 29.725912
7 29.334929
8 29.300825
9 28.931997
10 28.653349
11 28.500921
12 28.484419
13 28.034092
14 27.975507
15 27.898143
16 27.892866
17 27.622955
18 27.345783
19 27.266749
20 26.955635
21 26.935915
22 26.910105
23 26.581261
24 26.544423
25 26.512499
26 26.457298
27 26.429572
28 26.416945
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #118 of 121
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #118 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.612 0.073 0.990 +23.93 4.76 0 2 33.99/ 33.99
2 4 0.132 0.274 0.970 +21.29 3.98 10 3 30.13/ 30.13
3 6 0.901 0.001 0.955 +20.40 3.90 7 2 29.73/ 29.73
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.930121 2
2 21.285628 3
3 20.395246 2
$$
SET #6 of 32 TRIAL #119 of 121
------------------------------
Search Euler = 246.3 73.7 338.8, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1544
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.1335 (4.92)
Highest Score (Z-score): 31.6371 (4.37)
Lowest Score (Z-score): -10.5278 (-4.20)
Finding symmetry equivalents...
Done
872 unique interpolated peaks in FTF
Storing points...
Done
872 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.160 0.947 0.034 31.7008 4.38
2 0.379 0.166 0.207 29.8531 4.01
3 0.747 0.970 0.548 29.5067 3.94
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.700759
2 29.853142
3 29.506740
4 29.395170
5 29.132029
6 28.907242
7 28.194429
8 28.190546
9 27.886007
10 27.494069
11 27.464653
12 27.198419
13 26.955769
14 26.951719
15 26.500497
16 26.479037
17 26.470639
18 26.226486
19 26.185347
20 26.178978
21 26.011437
22 25.747810
23 25.656654
24 25.593674
25 25.590945
26 25.567389
27 25.526106
28 25.484620
29 25.479183
30 25.475225
31 25.151854
32 24.834767
33 24.783869
34 24.708821
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #119 of 121
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #119 of 121
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.160 0.947 0.034 +23.06 4.38 0 1 31.70/ 31.70
2 8 0.399 0.156 0.029 +20.64 3.67 5 2 28.19/ 28.19
3 5 0.070 0.604 0.148 +20.52 3.86 8 1 29.13/ 29.13
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.058284 1
2 20.642184 2
3 20.522540 1
$$
SET #6 of 32 TRIAL #120 of 121
------------------------------
Search Euler = 120.4 171.9 334.0, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9185
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0981 (4.54)
Highest Score (Z-score): 34.5155 (4.93)
Lowest Score (Z-score): -6.96791 (-4.20)
Finding symmetry equivalents...
Done
1030 unique interpolated peaks in FTF
Storing points...
Done
1030 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.643 0.874 0.125 34.6287 4.96
2 0.644 0.874 0.126 34.5862 4.95
3 0.307 0.078 0.579 32.6388 4.52
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.628678
2 34.586218
3 32.638784
4 32.295008
5 30.712037
6 30.706767
7 30.691832
8 30.683776
9 29.512895
10 29.511526
11 28.297564
12 28.248939
13 28.237610
14 28.203823
15 28.190193
16 28.115887
17 27.998258
18 27.813072
19 27.679495
20 27.660099
21 27.637005
22 27.617852
23 27.589903
24 27.471130
25 27.470402
26 27.333541
27 27.328778
28 27.324547
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #120 of 121
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #120 of 121
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.644 0.874 0.126 +25.93 4.95 0 2 34.59/ 34.63
2 3 0.307 0.078 0.579 +24.31 4.52 16 2 32.64/ 32.64
3 6 0.501 0.930 0.522 +21.72 4.09 11 2 30.71/ 30.71
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.928703 2
2 24.306182 2
3 21.716810 2
$$
SET #6 of 32 TRIAL #121 of 121
------------------------------
Search Euler = 235.6 98.9 351.2, Ensemble = autoMR
ANNOTATION: RFZ=3.8 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 277.5 72.0 135.3 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 9.43839
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1608
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8292 (4.73)
Highest Score (Z-score): 30.5779 (4.17)
Lowest Score (Z-score): -11.2832 (-4.67)
Finding symmetry equivalents...
Done
952 unique interpolated peaks in FTF
Storing points...
Done
952 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.171 0.075 0.035 30.7419 4.21
2 0.171 0.074 0.036 30.7395 4.21
3 0.171 0.075 0.036 30.7133 4.20
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.741908
2 30.739493
3 30.713311
4 29.274071
5 29.267537
6 29.092857
7 29.063528
8 28.350505
9 28.348692
10 27.202373
11 27.058341
12 26.989462
13 26.981654
14 26.977019
15 26.973365
16 26.786925
17 26.781973
18 26.631443
19 26.624757
20 26.595235
21 26.565908
22 26.422075
23 26.298872
24 26.288912
25 26.153866
26 26.133785
27 26.046205
28 26.020372
29 25.978452
30 25.952184
31 25.892360
32 25.737726
33 25.734834
34 25.707597
35 25.638315
36 25.602957
37 25.551606
38 25.549508
39 25.451943
40 25.441219
41 25.380709
42 25.376739
43 25.375422
44 25.257406
45 25.017297
46 25.004654
47 24.994788
48 24.956340
49 24.955717
50 24.940709
51 24.897319
52 24.543951
53 24.507564
54 24.494879
55 24.485165
56 24.477289
57 24.472477
58 24.452299
59 24.444574
60 24.409898
61 24.399893
62 24.374088
63 24.357083
64 24.346549
65 24.344824
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #6 of 32 TRIAL #121 of 121
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #6 of 32 TRIAL #121 of 121
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.171 0.074 0.036 +22.04 4.21 0 3 30.74/ 30.74
2 7 0.921 0.924 0.041 +20.79 3.85 5 2 29.06/ 29.09
3 4 0.403 0.994 0.994 +19.54 3.90 6 2 29.27/ 29.27
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.039468 3
2 20.792898 2
3 19.542905 2
$$
-----------------------------
TRANSLATION FUNCTION #7 OF 32
-----------------------------
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Set #7: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
This TF set has 87 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 272.3 79.7 138.5 autoMR
2 272.5 83.6 133.1 autoMR
3 275.2 74.5 129.5 autoMR
4 272.3 113.4 140.5 autoMR
5 91.9 110.2 136.6 autoMR
6 94.0 70.0 127.5 autoMR
7 92.1 28.0 137.0 autoMR
8 82.8 32.2 142.7 autoMR
9 96.5 32.6 131.4 autoMR
10 273.0 114.5 130.3 autoMR
11 90.9 107.3 140.7 autoMR
12 276.0 66.7 131.9 autoMR
13 99.2 72.4 132.3 autoMR
14 91.0 40.4 141.4 autoMR
15 269.9 71.6 319.6 autoMR
16 272.3 94.5 142.3 autoMR
17 277.4 95.4 141.1 autoMR
18 274.0 103.6 145.9 autoMR
19 274.2 74.3 315.1 autoMR
20 84.3 24.9 141.2 autoMR
21 267.4 74.6 315.5 autoMR
22 81.2 71.9 328.2 autoMR
23 89.0 67.2 321.7 autoMR
24 90.5 78.7 140.0 autoMR
25 277.1 82.1 127.1 autoMR
26 260.8 111.9 318.6 autoMR
27 94.8 65.1 134.1 autoMR
28 89.5 73.6 138.8 autoMR
29 94.5 64.6 126.5 autoMR
30 92.7 113.1 132.4 autoMR
31 273.4 117.3 125.9 autoMR
32 271.3 112.3 150.4 autoMR
33 86.0 73.9 322.8 autoMR
34 99.3 16.5 120.5 autoMR
35 89.9 104.7 127.6 autoMR
36 78.6 78.4 329.1 autoMR
37 268.2 66.7 321.1 autoMR
38 83.5 67.0 329.8 autoMR
39 202.1 172.1 256.5 autoMR
40 108.4 19.2 119.6 autoMR
41 267.2 111.2 126.6 autoMR
42 75.9 72.0 336.5 autoMR
43 95.0 115.3 146.2 autoMR
44 90.0 144.1 318.0 autoMR
45 199.7 172.7 248.8 autoMR
46 276.4 61.7 138.7 autoMR
47 268.8 109.9 119.6 autoMR
48 268.2 87.9 143.4 autoMR
49 76.4 114.5 322.2 autoMR
50 91.7 61.9 322.9 autoMR
51 81.7 77.8 320.1 autoMR
52 93.8 139.0 321.1 autoMR
53 86.1 134.4 314.7 autoMR
54 93.9 69.4 316.4 autoMR
55 95.3 12.5 120.8 autoMR
56 61.3 109.5 332.1 autoMR
57 60.4 114.7 331.2 autoMR
58 90.1 140.9 313.8 autoMR
59 272.3 114.6 121.1 autoMR
60 94.8 54.4 140.2 autoMR
61 93.9 112.4 150.1 autoMR
62 273.4 110.7 118.2 autoMR
63 270.6 91.6 146.4 autoMR
64 256.3 108.5 322.1 autoMR
65 99.4 71.7 125.2 autoMR
66 70.9 108.0 329.9 autoMR
67 261.2 113.1 312.0 autoMR
68 157.8 2.7 77.2 autoMR
69 90.6 107.5 123.3 autoMR
70 65.3 114.1 330.3 autoMR
71 55.6 115.3 332.2 autoMR
72 58.8 106.4 336.1 autoMR
73 81.8 118.7 319.7 autoMR
74 125.9 5.9 112.9 autoMR
75 112.0 33.5 120.4 autoMR
76 82.7 115.8 315.7 autoMR
77 78.5 59.8 336.6 autoMR
78 241.5 175.7 106.6 autoMR
79 92.3 75.4 316.6 autoMR
80 73.9 76.6 334.7 autoMR
81 134.7 12.3 97.6 autoMR
82 275.8 107.9 113.5 autoMR
83 60.1 176.1 284.7 autoMR
84 203.3 171.5 263.0 autoMR
85 115.7 28.3 114.6 autoMR
86 43.5 171.0 266.1 autoMR
87 70.9 110.6 325.1 autoMR
SET #7 of 32 TRIAL #1 of 87
---------------------------
Search Euler = 272.3 79.7 138.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0316
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4903 (4.76)
Highest Score (Z-score): 37.6282 (4.65)
Lowest Score (Z-score): -5.02927 (-4.31)
Finding symmetry equivalents...
Done
1007 unique interpolated peaks in FTF
Storing points...
Done
1007 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.524 0.886 0.957 37.7390 4.68
2 0.523 0.886 0.957 37.6938 4.67
3 0.802 0.149 0.988 37.1291 4.55
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.738982
2 37.693764
3 37.129072
4 36.397599
5 34.980061
6 34.958395
7 33.827832
8 33.301407
9 33.285659
10 33.250909
11 32.742846
12 32.713618
13 32.649669
14 32.610576
15 32.234186
16 32.201376
17 31.871575
18 31.718888
19 31.687062
20 31.504542
21 31.419961
22 31.272017
23 31.126328
24 31.111860
25 30.704329
26 30.651145
27 30.635872
28 30.621825
29 30.618119
30 30.596080
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #1 of 87
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #1 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.802 0.149 0.988 +28.84 4.55 0 2 37.13/ 37.13
2 1 0.524 0.886 0.957 +28.71 4.68 5 2 37.74/ 37.74
3 6 0.285 0.979 0.041 +26.24 4.09 10 2 34.96/ 34.98
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.840522 2
2 28.711346 2
3 26.240730 2
$$
SET #7 of 32 TRIAL #2 of 87
---------------------------
Search Euler = 272.5 83.6 133.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0387
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6033 (4.75)
Highest Score (Z-score): 40.7017 (5.28)
Lowest Score (Z-score): -5.79081 (-4.50)
Finding symmetry equivalents...
Done
936 unique interpolated peaks in FTF
Storing points...
Done
936 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 10 sites over 67.5% of top
10 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.517 0.887 0.955 40.9160 5.33
2 0.802 0.151 0.989 35.5599 4.20
3 0.803 0.151 0.990 35.5449 4.20
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.916001
2 35.559891
3 35.544862
4 34.152959
5 33.988983
6 33.617710
7 33.348584
8 33.132892
9 32.846707
10 32.819194
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #2 of 87
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #2 of 87
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.517 0.887 0.955 +31.64 5.33 0 1 40.92/ 40.92
2 3 0.803 0.151 0.990 +26.90 4.20 6 2 35.54/ 35.56
3 5 0.496 0.592 0.966 +25.69 3.87 6 2 33.99/ 33.99
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.637200 1
2 26.901722 2
3 25.687665 2
$$
SET #7 of 32 TRIAL #3 of 87
---------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2125
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3282 (4.84)
Highest Score (Z-score): 36.9484 (4.47)
Lowest Score (Z-score): -3.22134 (-3.83)
Finding symmetry equivalents...
Done
962 unique interpolated peaks in FTF
Storing points...
Done
962 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.517 0.878 0.954 37.0398 4.49
2 0.518 0.879 0.954 36.9748 4.48
3 0.822 0.144 0.976 36.3291 4.34
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.039812
2 36.974827
3 36.329081
4 36.287569
5 35.382253
6 34.411441
7 34.307750
8 33.240863
9 33.234986
10 32.969553
11 32.963365
12 32.485080
13 32.473899
14 31.194670
15 31.160348
16 31.127893
17 31.090818
18 30.899064
19 30.889935
20 30.807971
21 30.659432
22 30.627317
23 30.626837
24 30.615237
25 30.367369
26 30.286730
27 30.242563
28 30.203525
29 30.134507
30 30.119528
31 30.101234
32 30.097929
33 30.089750
34 30.087849
35 30.087300
36 30.078195
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #3 of 87
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #3 of 87
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.822 0.144 0.976 +28.06 4.34 0 2 36.33/ 36.33
2 2 0.518 0.879 0.954 +27.88 4.48 6 2 36.97/ 37.04
3 5 0.272 0.964 0.029 +25.77 4.15 10 1 35.38/ 35.38
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.059666 2
2 27.884370 2
3 25.771566 1
$$
SET #7 of 32 TRIAL #4 of 87
---------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.95
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.2137 (4.67)
Highest Score (Z-score): 38.5629 (4.78)
Lowest Score (Z-score): -5.38266 (-4.62)
Finding symmetry equivalents...
Done
1241 unique interpolated peaks in FTF
Storing points...
Done
1241 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.518 0.914 0.964 38.8490 4.84
2 0.518 0.914 0.964 38.8292 4.84
3 0.653 0.266 0.063 35.0476 4.03
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.848957
2 38.829172
3 35.047594
4 35.005227
5 34.943370
6 34.724311
7 34.675477
8 33.345719
9 32.836548
10 32.718231
11 32.335351
12 32.318685
13 32.177014
14 32.135012
15 31.767542
16 31.751682
17 31.683668
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #4 of 87
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #4 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.518 0.914 0.964 +29.28 4.84 0 2 38.83/ 38.85
2 7 0.648 0.249 0.051 +26.40 3.95 6 4 34.68/ 35.05
3 6 0.281 0.001 0.575 +26.20 3.96 12 1 34.72/ 34.72
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.284609 2
2 26.395771 4
3 26.197127 1
$$
SET #7 of 32 TRIAL #5 of 87
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8644
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2703 (5.24)
Highest Score (Z-score): 37.3397 (4.40)
Lowest Score (Z-score): -7.5521 (-4.17)
Finding symmetry equivalents...
Done
948 unique interpolated peaks in FTF
Storing points...
Done
948 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.880 0.039 0.444 37.6314 4.46
2 0.879 0.038 0.444 37.5709 4.45
3 0.861 0.507 0.960 35.9317 4.13
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.631435
2 37.570863
3 35.931749
4 35.909895
5 35.900363
6 35.144884
7 35.074667
8 34.631137
9 34.525779
10 34.278999
11 34.148463
12 34.147354
13 34.136071
14 34.113943
15 33.837440
16 33.804064
17 33.306341
18 33.273660
19 33.195340
20 32.967922
21 32.593379
22 32.577202
23 32.436537
24 32.320732
25 32.311833
26 32.299916
27 32.299518
28 32.208686
29 32.163053
30 31.999913
31 31.869210
32 31.833653
33 31.830661
34 31.393258
35 31.324629
36 31.262137
37 31.217845
38 31.192289
39 31.191206
40 31.114647
41 31.086646
42 31.043309
43 31.003925
44 30.825071
45 30.765637
46 30.554060
47 30.553395
48 30.460566
49 30.118657
50 30.103228
51 30.085758
52 30.085402
53 30.085308
54 30.079721
55 30.075989
56 30.053078
57 30.047444
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #5 of 87
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #5 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.861 0.507 0.960 +27.09 4.13 0 3 35.93/ 35.93
2 1 0.880 0.039 0.444 +25.71 4.46 15 2 37.63/ 37.63
3 7 0.537 0.881 0.844 +24.65 3.97 11 3 35.07/ 35.14
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.085756 3
2 25.709401 2
3 24.645051 3
$$
SET #7 of 32 TRIAL #6 of 87
---------------------------
Search Euler = 94.0 70.0 127.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6344
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9762 (4.74)
Highest Score (Z-score): 35.2487 (4.28)
Lowest Score (Z-score): -6.84383 (-4.60)
Finding symmetry equivalents...
Done
990 unique interpolated peaks in FTF
Storing points...
Done
990 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.561 0.021 0.963 35.3348 4.30
2 0.894 0.136 0.409 33.2695 3.86
3 0.390 0.913 0.081 33.1531 3.84
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.334823
2 33.269495
3 33.153124
4 33.151043
5 32.217702
6 31.870147
7 31.859976
8 31.850071
9 31.846069
10 31.825901
11 31.800419
12 31.594386
13 31.592524
14 31.431006
15 31.305355
16 31.220753
17 31.217601
18 31.194274
19 31.131326
20 31.103130
21 30.989713
22 30.809935
23 30.800753
24 30.784731
25 30.635451
26 30.512095
27 30.433743
28 30.283534
29 30.233908
30 30.183656
31 30.154235
32 30.110723
33 30.095289
34 30.066022
35 30.061055
36 29.901272
37 29.899172
38 29.790412
39 29.748574
40 29.644868
41 29.442896
42 29.430106
43 29.399924
44 29.327693
45 29.294951
46 29.237378
47 29.221695
48 29.208900
49 29.208484
50 29.187521
51 29.145741
52 29.087473
53 29.060291
54 28.924325
55 28.919928
56 28.914173
57 28.906414
58 28.886052
59 28.883317
60 28.784718
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #6 of 87
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #6 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.561 0.021 0.963 +25.45 4.30 0 1 35.33/ 35.33
2 3 0.390 0.913 0.081 +23.80 3.84 5 2 33.15/ 33.15
3 10 0.756 0.561 0.463 +23.61 3.56 14 1 31.83/ 31.83
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.445344 1
2 23.802597 2
3 23.608577 1
$$
SET #7 of 32 TRIAL #7 of 87
---------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1166
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.2269 (4.50)
Highest Score (Z-score): 35.0921 (4.42)
Lowest Score (Z-score): -3.72591 (-4.22)
Finding symmetry equivalents...
Done
1036 unique interpolated peaks in FTF
Storing points...
Done
1036 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.576 0.842 0.920 35.1386 4.43
2 0.577 0.842 0.920 35.1139 4.42
3 0.733 0.012 0.492 33.4391 4.05
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.138593
2 35.113926
3 33.439083
4 32.962854
5 32.890788
6 32.862904
7 32.780499
8 32.567675
9 32.426884
10 32.225928
11 31.949979
12 31.384786
13 31.354045
14 30.953456
15 30.860727
16 30.686941
17 30.481652
18 30.447715
19 30.339382
20 30.325373
21 30.303300
22 30.148109
23 30.140778
24 30.119909
25 30.003667
26 29.990049
27 29.670613
28 29.632565
29 29.417481
30 29.374076
31 29.365389
32 29.297319
33 29.266755
34 29.236637
35 29.234830
36 29.205501
37 29.130204
38 29.121439
39 29.007289
40 29.004235
41 29.000779
42 28.992457
43 28.979375
44 28.962642
45 28.937396
46 28.904997
47 28.876104
48 28.780231
49 28.762943
50 28.753714
51 28.740100
52 28.721522
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #7 of 87
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #7 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.576 0.842 0.920 +27.09 4.43 0 2 35.14/ 35.14
2 5 0.807 0.375 0.921 +25.37 3.93 10 3 32.89/ 32.89
3 3 0.733 0.012 0.492 +24.76 4.05 13 2 33.44/ 33.44
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.087160 2
2 25.374243 3
3 24.764013 2
$$
SET #7 of 32 TRIAL #8 of 87
---------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.361
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7595 (4.60)
Highest Score (Z-score): 35.0504 (4.41)
Lowest Score (Z-score): -5.69606 (-4.45)
Finding symmetry equivalents...
Done
1049 unique interpolated peaks in FTF
Storing points...
Done
1049 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.811 0.371 0.913 35.1954 4.45
2 0.810 0.371 0.914 35.1849 4.44
3 0.570 0.835 0.930 35.1616 4.44
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.195422
2 35.184914
3 35.161566
4 35.152212
5 34.519860
6 34.508551
7 32.958562
8 32.933849
9 32.069836
10 32.056915
11 31.659614
12 31.364991
13 31.360107
14 30.941832
15 30.908312
16 30.784741
17 30.764949
18 30.761577
19 30.487364
20 30.272141
21 30.174235
22 30.144983
23 30.143023
24 30.111214
25 29.953591
26 29.929059
27 29.921197
28 29.908283
29 29.899970
30 29.884301
31 29.871641
32 29.868789
33 29.713246
34 29.512747
35 29.388965
36 29.371177
37 29.354694
38 29.255889
39 29.252391
40 29.249252
41 29.215594
42 29.166277
43 29.030370
44 29.021434
45 29.002278
46 28.992861
47 28.974341
48 28.926992
49 28.882719
50 28.864191
51 28.856584
52 28.827019
53 28.809292
54 28.806238
55 28.754833
56 28.743720
57 28.706131
58 28.696843
59 28.667645
60 28.667374
61 28.632937
62 28.622601
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #8 of 87
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #8 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.570 0.835 0.930 +27.49 4.44 0 2 35.15/ 35.16
2 1 0.811 0.371 0.913 +27.26 4.45 10 4 35.20/ 35.20
3 7 0.186 0.833 0.412 +24.77 3.96 15 2 32.96/ 32.96
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.487606 2
2 27.256781 4
3 24.773670 2
$$
SET #7 of 32 TRIAL #9 of 87
---------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0301
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0283 (4.50)
Highest Score (Z-score): 34.2501 (4.27)
Lowest Score (Z-score): -5.91334 (-4.65)
Finding symmetry equivalents...
Done
1152 unique interpolated peaks in FTF
Storing points...
Done
1152 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.816 0.375 0.915 34.3742 4.29
2 0.812 0.377 0.923 34.1731 4.25
3 0.823 0.388 0.923 33.7215 4.15
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.374164
2 34.173113
3 33.721468
4 33.113866
5 33.112377
6 31.730240
7 31.693294
8 31.401722
9 31.260761
10 30.954374
11 30.932160
12 30.703439
13 30.497212
14 30.469188
15 30.362336
16 30.343914
17 30.148889
18 30.118469
19 30.013868
20 29.989539
21 29.821775
22 29.793912
23 29.781283
24 29.689031
25 29.658371
26 29.642068
27 29.611459
28 29.607574
29 29.362387
30 29.353300
31 29.291537
32 29.242561
33 29.153277
34 29.144281
35 29.136031
36 29.116207
37 29.105380
38 29.072543
39 29.071732
40 28.987531
41 28.949911
42 28.943720
43 28.901186
44 28.898569
45 28.885607
46 28.799530
47 28.798812
48 28.736237
49 28.613134
50 28.594399
51 28.588681
52 28.555118
53 28.551446
54 28.523122
55 28.513086
56 28.500893
57 28.485829
58 28.479358
59 28.428088
60 28.375166
61 28.350606
62 28.338779
63 28.336260
64 28.279701
65 28.231168
66 28.225250
67 28.224877
68 28.196490
69 28.174137
70 28.144591
71 28.111978
72 28.108134
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #9 of 87
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #9 of 87
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.816 0.375 0.915 +26.56 4.29 0 3 34.37/ 34.37
2 4 0.565 0.833 0.924 +25.14 4.01 10 2 33.11/ 33.11
3 6 0.729 0.013 0.489 +23.48 3.71 12 2 31.73/ 31.73
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.560937 3
2 25.141349 2
3 23.480271 2
$$
SET #7 of 32 TRIAL #10 of 87
----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7945
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8853 (4.71)
Highest Score (Z-score): 32.917 (3.83)
Lowest Score (Z-score): -4.3301 (-4.08)
Finding symmetry equivalents...
Done
1128 unique interpolated peaks in FTF
Storing points...
Done
1128 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 121 sites over 67.5% of top
121 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.519 0.926 0.949 32.9411 3.83
2 0.788 0.264 0.663 32.8368 3.81
3 0.640 0.275 0.061 32.8218 3.81
#SITES = 121: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.941062
2 32.836800
3 32.821756
4 32.818980
5 32.787319
6 32.740964
7 32.697055
8 32.570385
9 32.456329
10 32.406094
11 32.397089
12 32.013687
13 31.456516
14 31.446565
15 31.416640
16 31.359392
17 31.326054
18 31.194535
19 31.031267
20 30.711773
21 30.710567
22 30.682926
23 30.681660
24 30.646614
25 30.466083
26 30.428368
27 30.372454
28 30.356256
29 30.273437
30 30.203326
31 30.195144
32 30.180862
33 30.173271
34 30.159535
35 29.969621
36 29.939942
37 29.792163
38 29.616446
39 29.597019
40 29.551406
41 29.547963
42 29.510707
43 29.499468
44 29.489520
45 29.428373
46 29.335690
47 29.311660
48 29.255534
49 29.204206
50 29.137530
51 29.079391
52 29.073519
53 29.051280
54 29.022680
55 29.000656
56 28.984973
57 28.927638
58 28.898878
59 28.895629
60 28.875259
61 28.776638
62 28.701682
63 28.663835
64 28.658144
65 28.600136
66 28.575354
67 28.552382
68 28.545271
69 28.498459
70 28.486950
71 28.426658
72 28.322079
73 28.303444
74 28.297391
75 28.278711
76 28.268305
77 28.247775
78 28.217073
79 28.185754
80 28.182499
81 28.179765
82 28.178380
83 28.171511
84 28.060256
85 28.044541
86 28.028485
87 28.003550
88 27.992468
89 27.980717
90 27.980447
91 27.970980
92 27.958272
93 27.956870
94 27.955413
95 27.955086
96 27.943946
97 27.940754
98 27.878075
99 27.814920
100 27.802105
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #10 of 87
0% 100%
|==| DONE
Top 121 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #10 of 87
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 9 0.621 0.250 0.048 +23.91 3.73 0 7 32.46/ 32.82
2 1 0.519 0.926 0.949 +23.83 3.83 6 1 32.94/ 32.94
3 2 0.788 0.264 0.663 +23.67 3.81 11 1 32.84/ 32.84
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.909961 7
2 23.825352 1
3 23.673207 1
$$
SET #7 of 32 TRIAL #11 of 87
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6438
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4352 (5.19)
Highest Score (Z-score): 35.5684 (4.26)
Lowest Score (Z-score): -8.51188 (-4.23)
Finding symmetry equivalents...
Done
861 unique interpolated peaks in FTF
Storing points...
Done
861 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.854 0.502 0.957 35.6076 4.27
2 0.854 0.502 0.957 35.6007 4.27
3 0.551 0.537 0.950 35.2635 4.21
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.607583
2 35.600714
3 35.263524
4 34.748961
5 34.705846
6 34.687528
7 34.658684
8 34.294174
9 34.023855
10 33.999907
11 33.116162
12 32.909571
13 32.881426
14 32.701233
15 32.592166
16 31.695054
17 31.637787
18 31.462363
19 31.328040
20 31.261470
21 30.831043
22 30.762513
23 30.697121
24 30.476734
25 30.411131
26 30.229493
27 30.150315
28 30.108160
29 30.079892
30 29.983939
31 29.870647
32 29.670972
33 29.667627
34 29.660556
35 29.548927
36 29.545175
37 29.534743
38 29.489739
39 29.478160
40 29.412536
41 29.086975
42 29.063919
43 28.946416
44 28.870548
45 28.843253
46 28.780911
47 28.775196
48 28.723190
49 28.715528
50 28.705324
51 28.699591
52 28.665699
53 28.566163
54 28.507832
55 28.472736
56 28.468223
57 28.457761
58 28.443199
59 28.439150
60 28.427323
61 28.413142
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #11 of 87
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #11 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.854 0.502 0.957 +27.73 4.27 0 2 35.61/ 35.61
2 3 0.551 0.537 0.950 +23.34 4.21 7 1 35.26/ 35.26
3 5 0.874 0.037 0.444 +23.19 4.10 15 2 34.71/ 34.75
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.725259 2
2 23.338191 1
3 23.191622 2
$$
SET #7 of 32 TRIAL #12 of 87
----------------------------
Search Euler = 276.0 66.7 131.9, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2777
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7174 (4.84)
Highest Score (Z-score): 35.6034 (4.52)
Lowest Score (Z-score): -4.79271 (-3.83)
Finding symmetry equivalents...
Done
1027 unique interpolated peaks in FTF
Storing points...
Done
1027 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.265 0.954 0.031 35.6782 4.54
2 0.274 0.966 0.038 35.2619 4.45
3 0.284 0.976 0.046 34.0384 4.20
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.678221
2 35.261907
3 34.038384
4 33.217997
5 33.188148
6 33.133754
7 32.853774
8 32.853049
9 32.806476
10 32.731609
11 32.684058
12 32.356120
13 32.329281
14 32.158557
15 32.139745
16 32.106947
17 32.084913
18 31.967069
19 31.948509
20 31.789372
21 31.555707
22 31.524014
23 31.330831
24 30.475338
25 30.462714
26 29.957389
27 29.899832
28 29.746661
29 29.738069
30 29.714891
31 29.713014
32 28.967560
33 28.671396
34 28.573350
35 28.560857
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #12 of 87
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #12 of 87
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.265 0.954 0.031 +26.75 4.54 0 3 35.68/ 35.68
2 4 0.401 0.969 0.872 +24.46 4.03 5 2 33.22/ 33.22
3 6 0.175 0.766 0.897 +24.34 4.01 4 1 33.13/ 33.13
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.754602 3
2 24.457920 2
3 24.343335 1
$$
SET #7 of 32 TRIAL #13 of 87
----------------------------
Search Euler = 99.2 72.4 132.3, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7136
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6087 (4.72)
Highest Score (Z-score): 34.3635 (4.18)
Lowest Score (Z-score): -5.79236 (-4.32)
Finding symmetry equivalents...
Done
1086 unique interpolated peaks in FTF
Storing points...
Done
1086 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.563 0.009 0.973 34.4795 4.21
2 0.519 0.802 0.896 34.4499 4.20
3 0.564 0.010 0.974 34.4333 4.20
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.479528
2 34.449942
3 34.433313
4 33.601235
5 32.620024
6 31.867148
7 31.796314
8 31.792869
9 31.710394
10 31.597850
11 31.405794
12 31.402837
13 31.353718
14 31.305113
15 31.305076
16 31.253378
17 30.611872
18 30.537642
19 30.531043
20 30.469077
21 30.426765
22 30.342355
23 30.316677
24 30.228845
25 30.216050
26 30.149204
27 30.023739
28 30.006381
29 29.987953
30 29.741403
31 29.723919
32 29.686504
33 29.672727
34 29.642017
35 29.627386
36 29.551237
37 29.395630
38 29.394727
39 29.290822
40 29.244651
41 29.203426
42 29.166049
43 29.145452
44 29.088946
45 29.053922
46 28.816144
47 28.776253
48 28.728597
49 28.698582
50 28.573914
51 28.571230
52 28.545558
53 28.543582
54 28.510423
55 28.461673
56 28.432104
57 28.409427
58 28.404598
59 28.392445
60 28.382532
61 28.367174
62 28.361414
63 28.293556
64 28.290731
65 28.271686
66 28.230148
67 28.205617
68 28.194811
69 28.183014
70 28.178568
71 28.081942
72 28.068685
73 28.036686
74 28.035452
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #13 of 87
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #13 of 87
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.519 0.802 0.896 +25.01 4.20 0 1 34.45/ 34.45
2 3 0.564 0.010 0.974 +24.86 4.20 4 2 34.43/ 34.48
3 6 0.944 0.844 0.404 +23.48 3.65 15 1 31.87/ 31.87
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.006884 1
2 24.858354 2
3 23.484425 1
$$
SET #7 of 32 TRIAL #14 of 87
----------------------------
Search Euler = 91.0 40.4 141.4, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.792
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2304 (4.55)
Highest Score (Z-score): 33.9523 (4.34)
Lowest Score (Z-score): -7.4976 (-4.78)
Finding symmetry equivalents...
Done
1129 unique interpolated peaks in FTF
Storing points...
Done
1129 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.344 0.541 0.990 34.0888 4.37
2 0.567 0.834 0.923 33.8710 4.32
3 0.820 0.380 0.905 33.2349 4.18
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.088785
2 33.870959
3 33.234949
4 32.760291
5 32.742188
6 32.178879
7 32.153481
8 31.616247
9 30.885576
10 30.871632
11 30.500221
12 30.440551
13 30.240102
14 30.190280
15 30.163754
16 30.123973
17 29.844601
18 29.696708
19 29.671822
20 29.624876
21 29.520902
22 29.293759
23 29.253214
24 29.230075
25 29.227089
26 29.202288
27 29.198703
28 29.156404
29 29.133707
30 29.014937
31 29.003356
32 28.961399
33 28.931606
34 28.902185
35 28.857542
36 28.831040
37 28.795018
38 28.757993
39 28.720214
40 28.670803
41 28.614407
42 28.598313
43 28.572855
44 28.564592
45 28.551659
46 28.440718
47 28.394688
48 28.347587
49 28.260011
50 28.231498
51 28.140079
52 28.127885
53 28.107022
54 28.104810
55 27.969422
56 27.882374
57 27.861327
58 27.852222
59 27.845727
60 27.742191
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #14 of 87
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #14 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.567 0.834 0.923 +26.03 4.32 0 1 33.87/ 33.87
2 1 0.344 0.541 0.990 +25.22 4.37 6 1 34.09/ 34.09
3 3 0.820 0.380 0.905 +25.06 4.18 10 1 33.23/ 33.23
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.028084 1
2 25.218582 1
3 25.055846 1
$$
SET #7 of 32 TRIAL #15 of 87
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3765
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2744 (5.22)
Highest Score (Z-score): 38.8118 (4.89)
Lowest Score (Z-score): -11.7921 (-4.80)
Finding symmetry equivalents...
Done
876 unique interpolated peaks in FTF
Storing points...
Done
876 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.680 0.282 0.129 38.9374 4.91
2 0.682 0.284 0.131 38.9342 4.91
3 0.914 0.135 0.521 36.2176 4.39
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.937360
2 38.934223
3 36.217628
4 36.207357
5 35.628414
6 34.564729
7 34.291951
8 32.816693
9 32.622147
10 32.369651
11 32.340365
12 32.123851
13 32.064177
14 31.819551
15 31.798117
16 31.756455
17 31.719205
18 31.645867
19 31.626763
20 31.591927
21 31.570417
22 31.559617
23 31.390813
24 31.279912
25 31.262857
26 31.121474
27 30.766710
28 30.744044
29 30.721771
30 30.639514
31 30.613374
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #15 of 87
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #15 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.680 0.282 0.129 +28.12 4.91 0 2 38.94/ 38.94
2 5 0.654 0.150 0.504 +26.28 4.28 11 1 35.63/ 35.63
3 3 0.914 0.135 0.521 +26.20 4.39 13 2 36.22/ 36.22
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.121483 2
2 26.281425 1
3 26.202976 2
$$
SET #7 of 32 TRIAL #16 of 87
----------------------------
Search Euler = 272.3 94.5 142.3, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.564
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5094 (4.57)
Highest Score (Z-score): 36.1282 (4.73)
Lowest Score (Z-score): -7.87399 (-4.90)
Finding symmetry equivalents...
Done
1180 unique interpolated peaks in FTF
Storing points...
Done
1180 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.516 0.887 0.958 36.2576 4.76
2 0.515 0.887 0.957 36.2457 4.76
3 0.508 0.613 0.981 33.6863 4.20
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.257584
2 36.245656
3 33.686280
4 33.360820
5 32.901640
6 32.832384
7 32.111482
8 31.913730
9 31.898498
10 31.281916
11 31.135648
12 30.804309
13 30.789036
14 30.666026
15 30.653962
16 30.598923
17 30.588859
18 30.565116
19 30.498281
20 30.482551
21 30.379396
22 30.361169
23 29.930985
24 29.906574
25 29.866685
26 29.606056
27 29.600590
28 29.384299
29 29.360953
30 29.342651
31 29.214826
32 29.196084
33 29.191572
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #16 of 87
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #16 of 87
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.515 0.887 0.957 +27.25 4.76 0 2 36.25/ 36.26
2 3 0.508 0.613 0.981 +25.79 4.20 6 2 33.69/ 33.69
3 4 0.443 0.859 0.534 +24.42 4.13 11 1 33.36/ 33.36
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.247518 2
2 25.787488 2
3 24.415835 1
$$
SET #7 of 32 TRIAL #17 of 87
----------------------------
Search Euler = 277.4 95.4 141.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6612
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9221 (4.54)
Highest Score (Z-score): 36.5407 (4.76)
Lowest Score (Z-score): -5.76018 (-4.56)
Finding symmetry equivalents...
Done
1187 unique interpolated peaks in FTF
Storing points...
Done
1187 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.528 0.905 0.963 36.5723 4.77
2 0.527 0.904 0.962 36.4912 4.75
3 0.618 0.749 0.036 34.0706 4.22
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.572319
2 36.491158
3 34.070557
4 34.051863
5 33.238304
6 32.856006
7 31.247665
8 31.242660
9 31.233768
10 31.175597
11 31.144427
12 31.112847
13 31.088160
14 30.936947
15 30.923028
16 30.911025
17 30.569203
18 30.565344
19 30.555159
20 29.998995
21 29.814471
22 29.784257
23 29.594981
24 29.592420
25 29.590398
26 29.542316
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #17 of 87
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #17 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.527 0.904 0.962 +26.97 4.75 0 2 36.49/ 36.57
2 3 0.618 0.749 0.036 +24.80 4.22 5 2 34.07/ 34.07
3 5 0.937 0.925 0.507 +24.33 4.03 16 1 33.24/ 33.24
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.973872 2
2 24.798646 2
3 24.332277 1
$$
SET #7 of 32 TRIAL #18 of 87
----------------------------
Search Euler = 274.0 103.6 145.9, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1388
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9033 (4.53)
Highest Score (Z-score): 35.0504 (4.45)
Lowest Score (Z-score): -5.08344 (-4.42)
Finding symmetry equivalents...
Done
1182 unique interpolated peaks in FTF
Storing points...
Done
1182 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.516 0.896 0.959 35.2045 4.49
2 0.624 0.748 0.046 33.5707 4.12
3 0.624 0.748 0.046 33.5436 4.12
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.204480
2 33.570670
3 33.543588
4 32.990061
5 32.037981
6 32.020606
7 30.909978
8 30.317392
9 30.260489
10 30.059686
11 29.965399
12 29.943352
13 29.911357
14 29.901482
15 29.795030
16 29.794942
17 29.687866
18 29.617615
19 29.582561
20 29.484130
21 29.431342
22 29.200522
23 29.083398
24 28.934593
25 28.933094
26 28.910167
27 28.905921
28 28.846388
29 28.825410
30 28.814593
31 28.688143
32 28.679711
33 28.622983
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #18 of 87
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #18 of 87
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.516 0.896 0.959 +26.01 4.49 0 1 35.20/ 35.20
2 2 0.624 0.748 0.046 +24.40 4.12 5 2 33.57/ 33.57
3 4 0.527 0.555 0.595 +24.24 4.00 11 1 32.99/ 32.99
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.012909 1
2 24.396451 2
3 24.244321 1
$$
SET #7 of 32 TRIAL #19 of 87
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3119
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7734 (5.17)
Highest Score (Z-score): 37.9336 (4.67)
Lowest Score (Z-score): -9.62018 (-4.52)
Finding symmetry equivalents...
Done
899 unique interpolated peaks in FTF
Storing points...
Done
899 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.660 0.153 0.506 38.1256 4.71
2 0.920 0.130 0.525 38.0328 4.69
3 0.683 0.286 0.127 37.5414 4.59
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.125571
2 38.032848
3 37.541431
4 37.514036
5 36.921338
6 32.936624
7 32.516077
8 32.428198
9 32.060965
10 32.045967
11 31.977919
12 31.959440
13 31.689326
14 31.659821
15 31.459788
16 31.298728
17 31.188919
18 31.179046
19 31.175890
20 31.068641
21 31.043354
22 31.042884
23 31.029676
24 31.016584
25 30.982485
26 30.905621
27 30.896055
28 30.871548
29 30.805895
30 30.805283
31 30.728911
32 30.509801
33 30.355489
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #19 of 87
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #19 of 87
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.660 0.153 0.506 +28.52 4.71 0 1 38.13/ 38.13
2 2 0.920 0.130 0.525 +26.90 4.69 6 1 38.03/ 38.03
3 3 0.683 0.286 0.127 +26.54 4.59 11 3 37.54/ 37.54
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.520251 1
2 26.902601 1
3 26.535829 3
$$
SET #7 of 32 TRIAL #20 of 87
----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.344
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2576 (4.58)
Highest Score (Z-score): 33.1921 (4.13)
Lowest Score (Z-score): -6.5126 (-4.53)
Finding symmetry equivalents...
Done
1021 unique interpolated peaks in FTF
Storing points...
Done
1021 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.576 0.845 0.926 33.2513 4.15
2 0.578 0.845 0.927 33.2382 4.14
3 0.095 0.509 0.009 32.7310 4.03
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.251330
2 33.238153
3 32.730978
4 32.696307
5 32.678512
6 32.658440
7 31.596621
8 31.555861
9 31.274612
10 31.248670
11 30.778916
12 30.752986
13 30.308405
14 29.999866
15 29.822108
16 29.672683
17 29.570601
18 29.416415
19 29.355099
20 29.303840
21 29.235412
22 29.215673
23 29.211549
24 29.136564
25 29.135644
26 28.881147
27 28.732682
28 28.668230
29 28.505848
30 28.484267
31 28.255014
32 28.249623
33 28.246837
34 28.220857
35 28.166459
36 28.148522
37 28.121039
38 28.110587
39 28.105822
40 28.055893
41 28.008503
42 27.941907
43 27.915081
44 27.785305
45 27.747845
46 27.718139
47 27.717964
48 27.478098
49 27.474012
50 27.418423
51 27.387090
52 27.337070
53 27.336146
54 27.285257
55 27.267737
56 27.264425
57 27.264020
58 27.223393
59 27.107665
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #20 of 87
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #20 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.576 0.845 0.926 +25.30 4.15 0 2 33.25/ 33.25
2 5 0.094 0.509 0.009 +24.54 4.02 10 2 32.68/ 32.73
3 6 0.333 0.953 0.966 +24.02 4.02 7 2 32.66/ 32.70
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.297163 2
2 24.535233 2
3 24.024546 2
$$
SET #7 of 32 TRIAL #21 of 87
----------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4517
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.234 (5.19)
Highest Score (Z-score): 38.938 (4.95)
Lowest Score (Z-score): -10.1415 (-4.50)
Finding symmetry equivalents...
Done
981 unique interpolated peaks in FTF
Storing points...
Done
981 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 19 sites over 67.5% of top
19 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.684 0.273 0.126 39.0215 4.97
2 0.916 0.133 0.522 37.0148 4.58
3 0.917 0.135 0.522 36.9818 4.58
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.021466
2 37.014825
3 36.981797
4 34.258348
5 34.243412
6 33.709508
7 33.665575
8 33.288054
9 32.308048
10 32.285686
11 32.248147
12 31.458562
13 31.194427
14 31.183265
15 31.173129
16 31.143803
17 30.943674
18 30.830183
19 30.696296
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #21 of 87
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #21 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.684 0.273 0.126 +28.70 4.97 0 1 39.02/ 39.02
2 3 0.917 0.135 0.522 +26.60 4.58 13 2 36.98/ 37.01
3 4 0.661 0.149 0.506 +25.20 4.05 11 2 34.26/ 34.26
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.702201 1
2 26.596590 2
3 25.200151 2
$$
SET #7 of 32 TRIAL #22 of 87
----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8187
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7965 (4.46)
Highest Score (Z-score): 35.8539 (4.73)
Lowest Score (Z-score): -2.83455 (-3.96)
Finding symmetry equivalents...
Done
1145 unique interpolated peaks in FTF
Storing points...
Done
1145 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.428 0.041 0.961 35.9624 4.75
2 0.427 0.040 0.960 35.9288 4.74
3 0.832 0.026 0.470 31.9474 3.85
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.962414
2 35.928782
3 31.947354
4 31.930682
5 31.839520
6 31.765359
7 31.629588
8 31.517314
9 31.495286
10 31.450891
11 31.436527
12 31.070451
13 31.023213
14 30.823003
15 30.820901
16 30.810812
17 30.782209
18 30.428843
19 30.329049
20 30.272558
21 30.260332
22 30.251101
23 30.170074
24 30.123634
25 29.955715
26 29.541913
27 29.483287
28 29.482317
29 29.474991
30 29.459806
31 29.453214
32 29.376370
33 29.323426
34 29.205363
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #22 of 87
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #22 of 87
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.427 0.040 0.960 +26.89 4.74 0 2 35.93/ 35.96
2 3 0.832 0.026 0.470 +23.81 3.85 16 3 31.95/ 31.95
3 15 0.127 0.845 0.373 +23.37 3.60 14 3 30.82/ 31.07
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.891631 2
2 23.811110 3
3 23.369243 3
$$
SET #7 of 32 TRIAL #23 of 87
----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2379
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3318 (4.63)
Highest Score (Z-score): 38.0088 (5.12)
Lowest Score (Z-score): -3.95829 (-3.95)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.437 0.059 0.964 38.1898 5.16
2 0.142 0.850 0.370 34.9545 4.46
3 0.143 0.851 0.370 34.9293 4.45
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.189806
2 34.954457
3 34.929270
4 33.292598
5 32.641910
6 32.488741
7 32.210465
8 31.800227
9 31.779785
10 31.362230
11 31.259286
12 31.176640
13 30.977673
14 30.937148
15 30.735090
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #23 of 87
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #23 of 87
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.437 0.059 0.964 +28.56 5.16 0 1 38.19/ 38.19
2 2 0.142 0.850 0.370 +26.56 4.46 14 2 34.95/ 34.95
3 4 0.087 0.021 0.488 +24.58 4.10 14 2 33.29/ 33.29
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.559936 1
2 26.560895 2
3 24.576426 2
$$
SET #7 of 32 TRIAL #24 of 87
----------------------------
Search Euler = 90.5 78.7 140.0, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9736
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4979 (4.85)
Highest Score (Z-score): 33.0781 (4.03)
Lowest Score (Z-score): -7.49445 (-4.33)
Finding symmetry equivalents...
Done
994 unique interpolated peaks in FTF
Storing points...
Done
994 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.885 0.129 0.426 33.2627 4.07
2 0.377 0.886 0.745 32.5062 3.92
3 0.375 0.885 0.745 32.4634 3.91
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.262691
2 32.506197
3 32.463383
4 32.013256
5 31.893074
6 31.856044
7 31.501174
8 31.382225
9 31.340154
10 31.334978
11 31.182896
12 31.134431
13 31.096057
14 30.867195
15 30.720854
16 30.699670
17 30.567002
18 30.502307
19 30.495752
20 30.410600
21 30.345800
22 30.259123
23 30.233109
24 30.209980
25 29.882624
26 29.671556
27 29.466837
28 29.449149
29 29.438805
30 29.423755
31 29.369661
32 29.356811
33 29.233991
34 29.168273
35 29.088932
36 28.933266
37 28.924025
38 28.850372
39 28.835312
40 28.832048
41 28.824893
42 28.823113
43 28.745675
44 28.706630
45 28.663258
46 28.650009
47 28.621644
48 28.609515
49 28.585278
50 28.395751
51 28.361071
52 28.342376
53 28.329813
54 28.313443
55 28.291799
56 28.291780
57 28.269260
58 28.191828
59 28.161570
60 27.951385
61 27.917474
62 27.846832
63 27.841910
64 27.694723
65 27.662052
66 27.597113
67 27.593778
68 27.531156
69 27.509130
70 27.501420
71 27.487367
72 27.476050
73 27.426116
74 27.369925
75 27.293393
76 27.269595
77 27.234291
78 27.143143
79 27.119676
80 27.092741
81 27.065255
82 27.031860
83 27.028414
84 27.008789
85 26.966854
86 26.903635
87 26.876673
88 26.874353
89 26.848309
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #24 of 87
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #24 of 87
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.016 0.026 0.936 +23.53 3.79 0 3 31.89/ 31.89
2 3 0.375 0.885 0.745 +22.89 3.91 11 2 32.46/ 32.51
3 1 0.885 0.129 0.426 +22.36 4.07 14 1 33.26/ 33.26
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.525169 3
2 22.891956 2
3 22.355467 1
$$
SET #7 of 32 TRIAL #25 of 87
----------------------------
Search Euler = 277.1 82.1 127.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6742
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8942 (4.73)
Highest Score (Z-score): 37.7383 (5.04)
Lowest Score (Z-score): -5.38017 (-4.07)
Finding symmetry equivalents...
Done
952 unique interpolated peaks in FTF
Storing points...
Done
952 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 19 sites over 67.5% of top
19 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.515 0.888 0.955 37.9100 5.08
2 0.828 0.145 0.005 33.9734 4.24
3 0.827 0.145 0.004 33.9577 4.24
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.909982
2 33.973355
3 33.957659
4 32.249174
5 32.002695
6 31.992618
7 31.895613
8 31.788059
9 31.617812
10 31.600506
11 31.584277
12 30.992704
13 30.950003
14 30.606408
15 30.588317
16 30.484147
17 30.400541
18 30.392474
19 30.151176
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #25 of 87
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #25 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.515 0.888 0.955 +28.49 5.08 0 1 37.91/ 37.91
2 3 0.827 0.145 0.004 +24.93 4.24 6 2 33.96/ 33.97
3 7 0.326 0.285 0.793 +22.87 3.80 11 1 31.90/ 31.90
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.485784 1
2 24.926681 2
3 22.865798 1
$$
SET #7 of 32 TRIAL #26 of 87
----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3864
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9823 (4.77)
Highest Score (Z-score): 33.8608 (4.17)
Lowest Score (Z-score): -5.57438 (-4.10)
Finding symmetry equivalents...
Done
991 unique interpolated peaks in FTF
Storing points...
Done
991 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.121 0.887 0.885 33.9787 4.20
2 0.459 0.413 0.953 32.0576 3.79
3 0.155 0.965 0.999 31.7616 3.73
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.978728
2 32.057624
3 31.761574
4 31.178549
5 31.080866
6 31.032690
7 30.997196
8 30.661150
9 30.235565
10 30.203000
11 29.660980
12 29.642245
13 29.624004
14 29.437440
15 29.423950
16 29.388691
17 29.351556
18 29.349651
19 29.171754
20 29.149866
21 29.129963
22 29.123214
23 29.116608
24 28.965923
25 28.965005
26 28.890366
27 28.879035
28 28.799333
29 28.732511
30 28.729615
31 28.601737
32 28.565103
33 28.557869
34 28.477092
35 28.437964
36 28.424108
37 28.412927
38 28.404632
39 28.397191
40 28.391360
41 28.336149
42 28.181053
43 28.177562
44 28.174833
45 28.075084
46 28.059511
47 27.980714
48 27.813455
49 27.806743
50 27.794917
51 27.789216
52 27.787472
53 27.774513
54 27.639759
55 27.639388
56 27.599339
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #26 of 87
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #26 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.121 0.887 0.885 +24.88 4.20 0 1 33.98/ 33.98
2 3 0.155 0.965 0.999 +22.49 3.73 3 1 31.76/ 31.76
3 2 0.459 0.413 0.953 +22.20 3.79 9 1 32.06/ 32.06
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.877383 1
2 22.493076 1
3 22.200739 1
$$
SET #7 of 32 TRIAL #27 of 87
----------------------------
Search Euler = 94.8 65.1 134.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9464
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7239 (4.70)
Highest Score (Z-score): 33.2692 (4.15)
Lowest Score (Z-score): -6.76012 (-4.35)
Finding symmetry equivalents...
Done
1041 unique interpolated peaks in FTF
Storing points...
Done
1041 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 95 sites over 67.5% of top
95 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.517 0.801 0.892 33.3703 4.18
2 0.712 0.059 0.105 32.7526 4.04
3 0.712 0.058 0.104 32.7134 4.04
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.370274
2 32.752609
3 32.713381
4 31.823439
5 31.795535
6 31.480914
7 31.473147
8 31.239813
9 30.828686
10 30.536044
11 30.239371
12 30.214687
13 30.207909
14 30.093661
15 30.057769
16 29.825839
17 29.795647
18 29.686867
19 29.676860
20 29.605435
21 29.563988
22 29.499156
23 29.435559
24 29.374723
25 29.370151
26 29.346907
27 29.192408
28 29.175792
29 29.123675
30 29.110483
31 29.089855
32 28.994459
33 28.827267
34 28.783359
35 28.780276
36 28.766487
37 28.635243
38 28.618524
39 28.614857
40 28.566575
41 28.541674
42 28.539307
43 28.484713
44 28.481666
45 28.457038
46 28.447216
47 28.430383
48 28.427046
49 28.398461
50 28.385430
51 28.346376
52 28.329003
53 28.312917
54 28.242681
55 28.173659
56 28.135526
57 28.078255
58 28.063920
59 27.995152
60 27.992302
61 27.980223
62 27.944858
63 27.909155
64 27.908588
65 27.893128
66 27.875401
67 27.857851
68 27.840270
69 27.808289
70 27.805547
71 27.569963
72 27.477422
73 27.463408
74 27.456285
75 27.443742
76 27.433819
77 27.432476
78 27.372196
79 27.366769
80 27.323972
81 27.321261
82 27.308112
83 27.246881
84 27.194726
85 27.186987
86 27.174011
87 27.167601
88 27.142373
89 27.136364
90 27.120426
91 27.113458
92 27.106452
93 27.018328
94 27.015861
95 27.005135
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #27 of 87
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #27 of 87
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.517 0.801 0.892 +24.46 4.18 0 1 33.37/ 33.37
2 5 0.559 0.998 0.969 +23.22 3.84 4 5 31.80/ 31.82
3 3 0.712 0.058 0.104 +22.93 4.04 6 2 32.71/ 32.75
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.455085 1
2 23.216009 5
3 22.927407 2
$$
SET #7 of 32 TRIAL #28 of 87
----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6489
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2613 (4.81)
Highest Score (Z-score): 32.3544 (3.97)
Lowest Score (Z-score): -8.90897 (-4.60)
Finding symmetry equivalents...
Done
1030 unique interpolated peaks in FTF
Storing points...
Done
1030 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.708 0.059 0.108 32.5581 4.01
2 0.888 0.133 0.425 31.6939 3.83
3 0.900 0.141 0.431 31.3433 3.76
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.558112
2 31.693933
3 31.343275
4 31.070482
5 31.060691
6 30.982788
7 30.974942
8 30.870444
9 30.773511
10 30.766872
11 30.689848
12 30.569693
13 30.466298
14 30.427140
15 29.916092
16 29.903476
17 29.663137
18 29.615447
19 29.593769
20 29.573602
21 29.514174
22 29.504934
23 29.488299
24 29.374677
25 29.342952
26 29.339375
27 29.317896
28 29.247870
29 29.241557
30 29.174196
31 28.997439
32 28.913106
33 28.879953
34 28.851490
35 28.850941
36 28.847070
37 28.746074
38 28.665292
39 28.532950
40 28.462881
41 28.326339
42 28.302076
43 28.299872
44 28.290973
45 28.241810
46 28.172502
47 28.130275
48 28.104867
49 28.103861
50 27.995610
51 27.893684
52 27.869667
53 27.847310
54 27.844208
55 27.836138
56 27.821324
57 27.814530
58 27.764693
59 27.746026
60 27.725229
61 27.722039
62 27.718837
63 27.683013
64 27.676859
65 27.621209
66 27.593426
67 27.542184
68 27.442324
69 27.392983
70 27.382604
71 27.324403
72 27.319977
73 27.310959
74 27.283962
75 27.276350
76 27.249078
77 27.208259
78 27.203639
79 27.155285
80 27.128623
81 27.080812
82 27.029238
83 26.939972
84 26.892608
85 26.858078
86 26.855674
87 26.838495
88 26.775155
89 26.772035
90 26.754593
91 26.667886
92 26.613678
93 26.594499
94 26.561361
95 26.559149
96 26.549625
97 26.510343
98 26.508453
99 26.498214
100 26.491045
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #28 of 87
0% 100%
|==| DONE
Top 109 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #28 of 87
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 62 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.708 0.059 0.108 +22.98 4.01 0 1 32.56/ 32.56
2 10 0.025 0.035 0.935 +22.40 3.64 9 3 30.77/ 30.77
3 5 0.576 0.011 0.971 +21.79 3.70 4 1 31.06/ 31.06
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.984982 1
2 22.401147 3
3 21.786667 1
$$
SET #7 of 32 TRIAL #29 of 87
----------------------------
Search Euler = 94.5 64.6 126.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.666
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5586 (4.68)
Highest Score (Z-score): 33.2778 (4.22)
Lowest Score (Z-score): -7.66814 (-4.54)
Finding symmetry equivalents...
Done
1011 unique interpolated peaks in FTF
Storing points...
Done
1011 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.556 0.006 0.961 33.3699 4.23
2 0.566 0.022 0.971 32.6374 4.08
3 0.623 0.085 0.012 31.8083 3.90
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.369872
2 32.637408
3 31.808298
4 31.205314
5 31.167557
6 30.991485
7 30.915060
8 30.773204
9 30.436037
10 30.434328
11 30.434310
12 30.416942
13 30.393648
14 30.390329
15 30.155713
16 30.147697
17 29.911296
18 29.904802
19 29.636970
20 29.426052
21 29.393349
22 29.359643
23 29.273077
24 29.247637
25 29.150350
26 28.976752
27 28.956771
28 28.341369
29 28.215514
30 28.202185
31 28.186449
32 28.131460
33 28.037846
34 27.959080
35 27.935230
36 27.910045
37 27.907829
38 27.778527
39 27.753018
40 27.727628
41 27.711067
42 27.710655
43 27.710613
44 27.604736
45 27.603264
46 27.588654
47 27.553589
48 27.536566
49 27.535101
50 27.531030
51 27.493537
52 27.467574
53 27.442758
54 27.405967
55 27.371043
56 27.355239
57 27.354152
58 27.344833
59 27.168661
60 27.146382
61 27.146101
62 27.059400
63 27.035016
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #29 of 87
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #29 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.556 0.006 0.961 +24.76 4.23 0 2 33.37/ 33.37
2 3 0.623 0.085 0.012 +23.25 3.90 2 1 31.81/ 31.81
3 6 0.394 0.407 0.843 +22.83 3.73 11 1 30.99/ 30.99
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.760581 2
2 23.253344 1
3 22.827936 1
$$
SET #7 of 32 TRIAL #30 of 87
----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2158
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4706 (5.17)
Highest Score (Z-score): 35.1875 (4.40)
Lowest Score (Z-score): -8.56608 (-4.07)
Finding symmetry equivalents...
Done
948 unique interpolated peaks in FTF
Storing points...
Done
948 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.887 0.043 0.448 35.3367 4.43
2 0.887 0.044 0.448 35.3366 4.43
3 0.866 0.510 0.963 33.8195 4.13
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.336723
2 35.336550
3 33.819524
4 32.790105
5 32.749842
6 32.472872
7 32.024705
8 32.003465
9 31.962227
10 31.958371
11 31.939839
12 31.240045
13 31.208401
14 30.791150
15 30.759696
16 30.208425
17 30.161213
18 30.097850
19 30.084005
20 29.928551
21 29.778817
22 29.750034
23 29.733844
24 29.617355
25 29.541162
26 29.513822
27 29.512429
28 29.496745
29 29.384395
30 29.328794
31 29.306416
32 29.111096
33 29.081443
34 29.067522
35 29.050422
36 28.915767
37 28.902362
38 28.880691
39 28.776917
40 28.736215
41 28.729643
42 28.691212
43 28.658895
44 28.626329
45 28.590352
46 28.585471
47 28.581417
48 28.570135
49 28.404869
50 28.368899
51 28.341967
52 28.337406
53 28.313695
54 28.286858
55 28.273510
56 28.213990
57 28.100077
58 28.092150
59 28.081975
60 28.062918
61 28.002499
62 27.955476
63 27.932431
64 27.917841
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #30 of 87
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #30 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.866 0.510 0.963 +24.59 4.13 0 1 33.82/ 33.82
2 2 0.887 0.044 0.448 +24.28 4.43 15 2 35.34/ 35.34
3 9 0.662 0.217 0.065 +22.52 3.77 7 1 31.96/ 31.96
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.588586 1
2 24.277391 2
3 22.520252 1
$$
SET #7 of 32 TRIAL #31 of 87
----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6314
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1098 (4.59)
Highest Score (Z-score): 32.1453 (3.93)
Lowest Score (Z-score): -3.73554 (-3.89)
Finding symmetry equivalents...
Done
988 unique interpolated peaks in FTF
Storing points...
Done
988 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 104 sites over 67.5% of top
104 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.519 0.929 0.939 32.3210 3.97
2 0.520 0.930 0.939 32.2978 3.96
3 0.190 0.945 0.842 32.0256 3.90
#SITES = 104: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.320978
2 32.297806
3 32.025553
4 32.013327
5 31.860802
6 31.347722
7 31.326117
8 31.325524
9 31.031142
10 30.998497
11 30.791244
12 30.778264
13 30.726379
14 30.410016
15 29.972861
16 29.948539
17 29.901169
18 29.484686
19 29.410771
20 29.387291
21 29.373292
22 29.094811
23 29.013464
24 29.012098
25 29.001518
26 28.993754
27 28.962448
28 28.876604
29 28.858443
30 28.850288
31 28.845871
32 28.706246
33 28.692481
34 28.638464
35 28.605885
36 28.586345
37 28.556707
38 28.545916
39 28.502358
40 28.456565
41 28.419373
42 28.414646
43 28.399889
44 28.274764
45 28.191285
46 28.133181
47 28.014177
48 27.882939
49 27.876761
50 27.764769
51 27.752747
52 27.656534
53 27.609548
54 27.579680
55 27.562706
56 27.557860
57 27.551175
58 27.535829
59 27.522965
60 27.387037
61 27.363087
62 27.358132
63 27.342650
64 27.341843
65 27.338026
66 27.313151
67 27.305661
68 27.260497
69 27.243577
70 27.233968
71 27.070188
72 27.046399
73 26.984768
74 26.981608
75 26.924974
76 26.876399
77 26.862529
78 26.831706
79 26.823674
80 26.818022
81 26.811416
82 26.807531
83 26.791898
84 26.765520
85 26.756559
86 26.733639
87 26.723536
88 26.712040
89 26.711276
90 26.699704
91 26.694012
92 26.692820
93 26.672110
94 26.660093
95 26.629941
96 26.627189
97 26.581920
98 26.567837
99 26.566994
100 26.565371
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #31 of 87
0% 100%
|==| DONE
Top 104 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #31 of 87
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.520 0.930 0.939 +23.95 3.96 0 2 32.30/ 32.32
2 3 0.190 0.945 0.842 +23.05 3.90 7 2 32.03/ 32.03
3 6 0.776 0.267 0.655 +22.79 3.75 11 1 31.35/ 31.35
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.946339 2
2 23.049718 2
3 22.791329 1
$$
SET #7 of 32 TRIAL #32 of 87
----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2255
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4268 (4.70)
Highest Score (Z-score): 34.4367 (4.47)
Lowest Score (Z-score): -9.26504 (-4.83)
Finding symmetry equivalents...
Done
1107 unique interpolated peaks in FTF
Storing points...
Done
1107 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.546 0.562 0.595 34.5435 4.49
2 0.508 0.896 0.963 32.0655 3.96
3 0.414 0.319 0.044 31.9325 3.94
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.543454
2 32.065484
3 31.932546
4 31.927656
5 30.363850
6 30.329058
7 30.175083
8 30.149941
9 30.082097
10 30.064830
11 30.014615
12 29.750084
13 29.711915
14 29.567263
15 29.560309
16 29.188515
17 29.188365
18 29.186510
19 28.994036
20 28.611868
21 28.467375
22 28.425669
23 28.381587
24 28.223800
25 28.223116
26 28.217921
27 28.205698
28 28.099405
29 28.033768
30 28.024546
31 28.006426
32 27.917200
33 27.910404
34 27.760265
35 27.717887
36 27.711225
37 27.683113
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #32 of 87
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #32 of 87
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.546 0.562 0.595 +25.09 4.49 0 1 34.54/ 34.54
2 3 0.414 0.319 0.044 +23.00 3.94 14 2 31.93/ 31.93
3 2 0.508 0.896 0.963 +22.82 3.96 11 1 32.07/ 32.07
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.087371 1
2 22.996091 2
3 22.821818 1
$$
SET #7 of 32 TRIAL #33 of 87
----------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.306
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1361 (4.49)
Highest Score (Z-score): 37.4204 (5.19)
Lowest Score (Z-score): -5.58724 (-4.39)
Finding symmetry equivalents...
Done
1087 unique interpolated peaks in FTF
Storing points...
Done
1087 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.436 0.048 0.967 37.5518 5.22
2 0.665 0.854 0.360 33.4000 4.29
3 0.666 0.855 0.360 33.3870 4.29
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.551765
2 33.399988
3 33.387044
4 32.094002
5 32.077139
6 31.664667
7 31.655150
8 31.429890
9 31.219191
10 31.141381
11 31.036333
12 30.970322
13 30.388419
14 30.357816
15 30.181448
16 30.170906
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #33 of 87
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #33 of 87
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.436 0.048 0.967 +27.62 5.22 0 1 37.55/ 37.55
2 2 0.665 0.854 0.360 +24.92 4.29 13 2 33.40/ 33.40
3 5 0.138 0.846 0.374 +24.17 4.00 14 2 32.08/ 32.09
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.622456 1
2 24.919483 2
3 24.168149 2
$$
SET #7 of 32 TRIAL #34 of 87
----------------------------
Search Euler = 99.3 16.5 120.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9195
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2294 (4.71)
Highest Score (Z-score): 32.6742 (4.13)
Lowest Score (Z-score): -6.54258 (-4.19)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.344 0.965 0.960 32.7992 4.15
2 0.346 0.966 0.960 32.7769 4.15
3 0.950 0.991 0.992 31.5097 3.88
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.799178
2 32.776890
3 31.509692
4 31.473619
5 30.167873
6 30.139335
7 30.112055
8 30.001990
9 29.749245
10 29.560824
11 29.274090
12 29.271911
13 29.177643
14 29.089172
15 29.074323
16 29.019428
17 28.995850
18 28.976874
19 28.777449
20 28.776361
21 28.690758
22 28.669872
23 28.246172
24 28.179242
25 28.135340
26 28.124930
27 28.085778
28 28.079151
29 28.059334
30 28.007012
31 27.994406
32 27.943352
33 27.938414
34 27.930950
35 27.909574
36 27.902211
37 27.866095
38 27.838637
39 27.826286
40 27.749816
41 27.748406
42 27.739712
43 27.737193
44 27.720877
45 27.679466
46 27.673629
47 27.671967
48 27.630439
49 27.625489
50 27.622335
51 27.521285
52 27.502740
53 27.470405
54 27.467246
55 27.339735
56 27.334464
57 27.328070
58 27.270879
59 27.234218
60 27.175008
61 27.157054
62 27.119846
63 27.089463
64 27.064714
65 27.043605
66 27.040734
67 27.028521
68 26.978154
69 26.917306
70 26.900626
71 26.858553
72 26.747379
73 26.734319
74 26.682001
75 26.648436
76 26.564553
77 26.546209
78 26.519556
79 26.511484
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #34 of 87
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #34 of 87
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.346 0.966 0.960 +25.10 4.15 0 2 32.78/ 32.80
2 7 0.680 0.488 0.859 +21.58 3.58 11 3 30.11/ 30.14
3 10 0.599 0.006 0.080 +21.37 3.46 6 1 29.56/ 29.56
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.098300 2
2 21.578337 3
3 21.371968 1
$$
SET #7 of 32 TRIAL #35 of 87
----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3524
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4303 (5.12)
Highest Score (Z-score): 33.773 (4.17)
Lowest Score (Z-score): -10.1059 (-4.40)
Finding symmetry equivalents...
Done
866 unique interpolated peaks in FTF
Storing points...
Done
866 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.647 0.209 0.052 33.8775 4.19
2 0.573 0.044 0.988 33.5987 4.13
3 0.170 0.705 0.053 33.5894 4.13
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.877518
2 33.598744
3 33.589416
4 33.431991
5 33.415841
6 33.147416
7 33.106196
8 33.083345
9 33.080842
10 33.040460
11 32.336202
12 31.735359
13 31.635570
14 31.584335
15 30.511072
16 30.505486
17 30.244201
18 30.208162
19 30.159126
20 30.119636
21 30.111234
22 30.027208
23 30.012497
24 29.851601
25 29.714097
26 29.662666
27 29.636979
28 29.487658
29 29.341385
30 29.276884
31 29.257846
32 29.230949
33 29.226081
34 29.198751
35 29.139666
36 28.995081
37 28.953016
38 28.867008
39 28.860066
40 28.734850
41 28.632697
42 28.561750
43 28.543838
44 28.534931
45 28.400181
46 28.397826
47 28.397444
48 28.372078
49 28.223748
50 28.197815
51 28.031707
52 27.969078
53 27.882208
54 27.852742
55 27.842160
56 27.802692
57 27.753712
58 27.617716
59 27.614400
60 27.552746
61 27.523805
62 27.507893
63 27.444875
64 27.439864
65 27.375679
66 27.366620
67 27.163838
68 27.148017
69 27.148002
70 27.120629
71 27.111865
72 27.021134
73 27.018591
74 26.994397
75 26.973591
76 26.940298
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #35 of 87
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #35 of 87
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.647 0.209 0.052 +24.19 4.19 0 1 33.88/ 33.88
2 3 0.170 0.705 0.053 +23.54 4.13 10 1 33.59/ 33.59
3 6 0.541 0.884 0.843 +22.83 4.04 7 2 33.15/ 33.15
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.190525 1
2 23.543284 1
3 22.829949 2
$$
SET #7 of 32 TRIAL #36 of 87
----------------------------
Search Euler = 78.6 78.4 329.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0294
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5694 (4.52)
Highest Score (Z-score): 33.413 (4.39)
Lowest Score (Z-score): -7.01984 (-4.56)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.424 0.026 0.959 33.4525 4.40
2 0.424 0.026 0.958 33.4510 4.40
3 0.410 0.015 0.949 32.6920 4.23
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.452501
2 33.450960
3 32.691954
4 31.704137
5 31.571946
6 30.926227
7 30.902864
8 30.612295
9 30.478808
10 30.450124
11 30.213669
12 30.202144
13 30.190737
14 30.026065
15 30.024808
16 29.949116
17 29.827087
18 29.623337
19 29.105020
20 29.042053
21 28.921777
22 28.919074
23 28.763124
24 28.284600
25 28.276846
26 28.214775
27 28.194149
28 28.178142
29 28.160511
30 28.146812
31 27.999305
32 27.997614
33 27.994644
34 27.991885
35 27.956572
36 27.741897
37 27.734104
38 27.690980
39 27.677903
40 27.673122
41 27.558149
42 27.533830
43 27.526989
44 27.522373
45 27.411130
46 27.371879
47 27.329768
48 27.298978
49 27.282344
50 27.166404
51 27.163090
52 27.159728
53 27.064271
54 27.044417
55 27.042672
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #36 of 87
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #36 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.424 0.026 0.958 +23.88 4.40 0 3 33.45/ 33.45
2 4 0.526 0.896 0.518 +23.01 4.01 12 2 31.70/ 31.70
3 8 0.326 0.630 0.041 +22.61 3.77 8 2 30.61/ 30.61
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.877991 3
2 23.006553 2
3 22.605081 2
$$
SET #7 of 32 TRIAL #37 of 87
----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9548
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7269 (5.25)
Highest Score (Z-score): 37.8834 (4.98)
Lowest Score (Z-score): -15.3246 (-5.15)
Finding symmetry equivalents...
Done
901 unique interpolated peaks in FTF
Storing points...
Done
901 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 19 sites over 67.5% of top
19 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.679 0.282 0.124 38.0909 5.02
2 0.673 0.270 0.116 37.4520 4.90
3 0.948 0.818 0.131 33.5612 4.16
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.090921
2 37.452045
3 33.561237
4 33.477544
5 32.952352
6 32.931805
7 32.397133
8 31.177065
9 31.164372
10 30.662193
11 30.653212
12 30.651913
13 30.419835
14 30.249174
15 30.237862
16 30.195636
17 29.982908
18 29.884771
19 29.613720
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #37 of 87
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #37 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.673 0.270 0.116 +27.69 4.90 0 2 37.45/ 38.09
2 4 0.655 0.154 0.507 +24.27 4.14 11 1 33.48/ 33.48
3 3 0.948 0.818 0.131 +23.13 4.16 10 1 33.56/ 33.56
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.687054 2
2 24.266842 1
3 23.132881 1
$$
SET #7 of 32 TRIAL #38 of 87
----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8037
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6673 (4.54)
Highest Score (Z-score): 34.2778 (4.54)
Lowest Score (Z-score): -5.01628 (-4.12)
Finding symmetry equivalents...
Done
1064 unique interpolated peaks in FTF
Storing points...
Done
1064 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.431 0.050 0.962 34.3564 4.56
2 0.429 0.048 0.961 34.2982 4.55
3 0.714 0.012 0.959 32.1055 4.06
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.356396
2 34.298184
3 32.105484
4 32.081870
5 31.699141
6 30.510767
7 30.476893
8 30.470672
9 30.457977
10 30.351775
11 30.340941
12 30.265275
13 30.258494
14 30.239307
15 30.209057
16 30.074798
17 30.063197
18 29.779700
19 29.724264
20 29.691050
21 29.566515
22 29.529167
23 29.497647
24 29.463707
25 29.354105
26 29.277375
27 28.958876
28 28.938102
29 28.907318
30 28.816233
31 28.805165
32 28.796478
33 28.719409
34 28.697951
35 28.636214
36 28.622234
37 28.610734
38 28.601779
39 28.588209
40 28.573951
41 28.452992
42 28.280520
43 28.230176
44 28.197839
45 27.941923
46 27.930180
47 27.865980
48 27.817801
49 27.800391
50 27.795678
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #38 of 87
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #38 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.429 0.048 0.961 +25.30 4.55 0 2 34.30/ 34.36
2 4 0.715 0.013 0.959 +23.57 4.06 6 2 32.08/ 32.11
3 7 0.133 0.841 0.354 +22.63 3.71 13 4 30.48/ 30.48
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.304990 2
2 23.565369 2
3 22.631052 4
$$
SET #7 of 32 TRIAL #39 of 87
----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.613
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2739 (4.84)
Highest Score (Z-score): 36.4222 (4.78)
Lowest Score (Z-score): -9.02615 (-4.61)
Finding symmetry equivalents...
Done
988 unique interpolated peaks in FTF
Storing points...
Done
988 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.192 0.993 0.948 36.5308 4.81
2 0.847 0.907 0.521 35.8871 4.67
3 0.616 0.924 0.524 33.4185 4.16
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.530789
2 35.887146
3 33.418502
4 33.291447
5 33.290894
6 33.235856
7 32.943280
8 31.053275
9 30.437566
10 30.417953
11 30.272911
12 30.196283
13 30.148115
14 30.097875
15 30.091307
16 30.021594
17 29.605988
18 29.547377
19 29.512799
20 29.476170
21 29.338315
22 29.337971
23 29.316275
24 29.152840
25 29.001568
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #39 of 87
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #39 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.847 0.907 0.521 +25.94 4.67 0 1 35.89/ 35.89
2 1 0.192 0.993 0.948 +25.38 4.81 12 1 36.53/ 36.53
3 6 0.072 0.950 0.447 +22.88 4.13 5 3 33.24/ 33.29
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.941335 1
2 25.382775 1
3 22.879215 3
$$
SET #7 of 32 TRIAL #40 of 87
----------------------------
Search Euler = 108.4 19.2 119.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8264
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2978 (4.57)
Highest Score (Z-score): 33.6893 (4.46)
Lowest Score (Z-score): -8.67273 (-4.81)
Finding symmetry equivalents...
Done
985 unique interpolated peaks in FTF
Storing points...
Done
985 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.343 0.960 0.962 33.7894 4.48
2 0.086 0.501 0.008 33.2638 4.37
3 0.952 0.000 0.996 32.8241 4.27
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.789418
2 33.263779
3 32.824142
4 32.640011
5 30.568654
6 30.550267
7 29.959316
8 29.937801
9 29.526648
10 29.310436
11 28.955690
12 28.935746
13 28.858866
14 28.835864
15 28.835360
16 28.834705
17 28.448569
18 28.445037
19 28.396388
20 28.186208
21 28.164997
22 28.091123
23 28.063314
24 28.054260
25 27.999951
26 27.988043
27 27.949514
28 27.891865
29 27.873213
30 27.866602
31 27.842676
32 27.818940
33 27.792006
34 27.717520
35 27.692212
36 27.633432
37 27.625307
38 27.519726
39 27.511796
40 27.471523
41 27.469169
42 27.422174
43 27.405098
44 27.332748
45 27.318959
46 27.290547
47 27.269632
48 27.240969
49 27.227407
50 27.214775
51 27.197462
52 27.160669
53 27.156251
54 27.153229
55 27.151183
56 27.150483
57 27.130579
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #40 of 87
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #40 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.343 0.960 0.962 +25.60 4.48 0 1 33.79/ 33.79
2 2 0.086 0.501 0.008 +25.12 4.37 9 2 33.26/ 33.26
3 3 0.952 0.000 0.996 +23.19 4.27 9 1 32.82/ 32.82
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.602544 1
2 25.123249 2
3 23.193847 1
$$
SET #7 of 32 TRIAL #41 of 87
----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3212
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2873 (4.71)
Highest Score (Z-score): 31.69 (3.91)
Lowest Score (Z-score): -6.45108 (-4.19)
Finding symmetry equivalents...
Done
1102 unique interpolated peaks in FTF
Storing points...
Done
1102 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 120 sites over 67.5% of top
120 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.273 0.005 0.574 31.7321 3.91
2 0.509 0.912 0.946 30.6748 3.69
3 0.506 0.910 0.944 30.6585 3.69
#SITES = 120: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.732101
2 30.674826
3 30.658468
4 30.369864
5 30.362746
6 30.337997
7 30.328372
8 29.901025
9 29.876283
10 29.737199
11 29.701543
12 29.694676
13 29.667762
14 29.623251
15 29.600975
16 29.555855
17 29.272966
18 29.267426
19 29.263358
20 29.164641
21 29.138406
22 29.059238
23 29.023190
24 28.809842
25 28.809786
26 28.794063
27 28.792350
28 28.731580
29 28.565533
30 28.560973
31 28.536362
32 28.530348
33 28.515022
34 28.501736
35 28.488186
36 28.433531
37 28.412256
38 28.383464
39 28.317506
40 28.306846
41 28.306217
42 28.180684
43 28.141797
44 28.074289
45 27.827452
46 27.724819
47 27.660222
48 27.615981
49 27.590790
50 27.565213
51 27.551592
52 27.502456
53 27.485192
54 27.464098
55 27.439728
56 27.413620
57 27.375197
58 27.355045
59 27.351951
60 27.303332
61 27.184074
62 27.166718
63 27.082642
64 27.079796
65 27.049764
66 27.006253
67 26.980748
68 26.971557
69 26.953235
70 26.914858
71 26.863018
72 26.833139
73 26.816545
74 26.804311
75 26.725903
76 26.712190
77 26.691246
78 26.658152
79 26.617614
80 26.590597
81 26.565042
82 26.520222
83 26.512979
84 26.412369
85 26.411594
86 26.381681
87 26.338989
88 26.336252
89 26.328155
90 26.315550
91 26.295327
92 26.286650
93 26.282299
94 26.243666
95 26.165064
96 26.141364
97 26.129124
98 26.119719
99 26.116007
100 26.113605
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #41 of 87
0% 100%
|==| DONE
Top 120 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #41 of 87
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.273 0.005 0.574 +22.70 3.91 0 1 31.73/ 31.73
2 2 0.509 0.912 0.946 +21.64 3.69 12 4 30.67/ 30.67
3 9 0.792 0.906 0.432 +21.51 3.52 9 1 29.88/ 29.88
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.698811 1
2 21.638345 4
3 21.508929 1
$$
SET #7 of 32 TRIAL #42 of 87
----------------------------
Search Euler = 75.9 72.0 336.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5904
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2116 (4.57)
Highest Score (Z-score): 30.813 (3.85)
Lowest Score (Z-score): -7.29113 (-4.49)
Finding symmetry equivalents...
Done
1042 unique interpolated peaks in FTF
Storing points...
Done
1042 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 113 sites over 67.5% of top
113 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.768 0.450 0.845 30.9002 3.87
2 0.767 0.449 0.845 30.8855 3.87
3 0.377 0.134 0.540 30.4269 3.77
#SITES = 113: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.900198
2 30.885531
3 30.426885
4 30.146438
5 30.145481
6 30.006354
7 29.992050
8 29.984046
9 29.980071
10 29.759421
11 29.748216
12 29.571647
13 29.282666
14 28.915721
15 28.822508
16 28.820898
17 28.808339
18 28.704421
19 28.681307
20 28.467959
21 28.438119
22 28.436249
23 28.357312
24 28.350266
25 28.342127
26 28.336395
27 28.273939
28 28.154974
29 28.116266
30 28.094229
31 28.048383
32 28.024572
33 27.966301
34 27.892842
35 27.822297
36 27.752986
37 27.728706
38 27.725816
39 27.723387
40 27.702504
41 27.638043
42 27.464094
43 27.404476
44 27.388045
45 27.342424
46 27.337440
47 27.298424
48 27.274122
49 27.178381
50 27.080807
51 27.035951
52 26.982650
53 26.962004
54 26.835390
55 26.773612
56 26.765590
57 26.748156
58 26.686635
59 26.603215
60 26.571315
61 26.510327
62 26.416386
63 26.358639
64 26.357663
65 26.305333
66 26.247168
67 26.237513
68 26.230068
69 26.204686
70 26.179867
71 26.128148
72 26.054612
73 26.047847
74 26.028556
75 25.990238
76 25.985989
77 25.961450
78 25.948652
79 25.925898
80 25.920473
81 25.910345
82 25.857204
83 25.857035
84 25.839844
85 25.732557
86 25.730965
87 25.710661
88 25.700655
89 25.690102
90 25.677688
91 25.677584
92 25.671276
93 25.670849
94 25.670594
95 25.649362
96 25.630854
97 25.610168
98 25.599682
99 25.598723
100 25.581326
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #42 of 87
0% 100%
|==| DONE
Top 113 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #42 of 87
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.767 0.449 0.845 +22.08 3.87 0 2 30.89/ 30.90
2 3 0.377 0.134 0.540 +21.64 3.77 9 2 30.43/ 30.43
3 8 0.772 0.321 0.131 +21.12 3.67 9 3 29.98/ 30.01
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.078819 2
2 21.638475 2
3 21.120733 3
$$
SET #7 of 32 TRIAL #43 of 87
----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1453
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5092 (5.24)
Highest Score (Z-score): 35.6192 (4.60)
Lowest Score (Z-score): -11.0859 (-4.31)
Finding symmetry equivalents...
Done
931 unique interpolated peaks in FTF
Storing points...
Done
931 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.576 0.035 0.940 35.7301 4.62
2 0.576 0.037 0.941 35.6803 4.61
3 0.539 0.526 0.955 35.4565 4.57
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.730112
2 35.680277
3 35.456480
4 35.456381
5 35.096039
6 32.931616
7 32.813379
8 32.486150
9 32.120664
10 32.068377
11 31.673608
12 31.627430
13 31.313119
14 31.028741
15 30.784155
16 29.607786
17 29.605230
18 29.043752
19 28.979714
20 28.919278
21 28.919019
22 28.913237
23 28.776839
24 28.753964
25 28.741452
26 28.701057
27 28.496824
28 28.443259
29 28.392643
30 28.368084
31 28.293135
32 28.290967
33 28.243895
34 28.140450
35 28.131229
36 27.982482
37 27.976380
38 27.956716
39 27.898447
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #43 of 87
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #43 of 87
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 10 0.835 0.493 0.966 +24.12 3.92 0 3 32.07/ 32.12
2 1 0.576 0.035 0.940 +23.49 4.62 8 3 35.73/ 35.73
3 4 0.538 0.526 0.955 +23.25 4.57 7 2 35.46/ 35.46
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.116343 3
2 23.488213 3
3 23.253875 2
$$
SET #7 of 32 TRIAL #44 of 87
----------------------------
Search Euler = 90.0 144.1 318.0, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6133
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5459 (4.73)
Highest Score (Z-score): 34.0672 (4.55)
Lowest Score (Z-score): -8.99723 (-4.55)
Finding symmetry equivalents...
Done
1022 unique interpolated peaks in FTF
Storing points...
Done
1022 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.905 0.174 0.520 34.0950 4.56
2 0.439 0.038 0.976 32.0159 4.12
3 0.438 0.049 0.977 31.9735 4.11
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.094992
2 32.015865
3 31.973464
4 31.673093
5 31.652041
6 31.639868
7 31.599185
8 31.205277
9 31.198940
10 30.907553
11 30.374651
12 30.368917
13 30.367676
14 30.269670
15 30.194836
16 30.168826
17 30.158185
18 30.035523
19 29.796302
20 29.787816
21 29.755509
22 29.643137
23 29.340695
24 28.814758
25 28.809101
26 28.793045
27 28.777842
28 28.334802
29 28.296047
30 28.280421
31 28.228357
32 28.202639
33 28.153806
34 28.078003
35 28.038812
36 28.001976
37 27.989047
38 27.950552
39 27.803249
40 27.783090
41 27.741559
42 27.716715
43 27.676747
44 27.518169
45 27.435428
46 27.359408
47 27.264144
48 27.237424
49 27.225356
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #44 of 87
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #44 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.905 0.174 0.520 +25.95 4.56 0 1 34.09/ 34.09
2 7 0.428 0.018 0.969 +23.53 4.03 16 3 31.60/ 32.02
3 5 0.705 0.273 0.976 +23.31 4.04 13 5 31.65/ 31.65
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.948913 1
2 23.525903 3
3 23.308572 5
$$
SET #7 of 32 TRIAL #45 of 87
----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1209
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1383 (4.77)
Highest Score (Z-score): 36.6968 (4.93)
Lowest Score (Z-score): -7.30046 (-4.28)
Finding symmetry equivalents...
Done
974 unique interpolated peaks in FTF
Storing points...
Done
974 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.192 0.983 0.945 36.7340 4.94
2 0.065 0.932 0.441 34.5624 4.49
3 0.857 0.899 0.519 34.5530 4.49
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.734046
2 34.562354
3 34.553019
4 34.542826
5 34.282454
6 33.666877
7 31.868470
8 31.501901
9 31.476219
10 31.230238
11 30.302122
12 29.896836
13 29.160385
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #45 of 87
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #45 of 87
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.192 0.983 0.945 +25.96 4.94 0 1 36.73/ 36.73
2 2 0.065 0.932 0.441 +24.74 4.49 13 2 34.56/ 34.56
3 4 0.856 0.898 0.519 +24.19 4.48 12 2 34.54/ 34.55
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.959447 1
2 24.742682 2
3 24.191527 2
$$
SET #7 of 32 TRIAL #46 of 87
----------------------------
Search Euler = 276.4 61.7 138.7, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5706
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0661 (4.75)
Highest Score (Z-score): 31.8831 (4.17)
Lowest Score (Z-score): -9.03473 (-4.44)
Finding symmetry equivalents...
Done
1005 unique interpolated peaks in FTF
Storing points...
Done
1005 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.184 0.762 0.896 32.0472 4.21
2 0.266 0.958 0.044 31.6026 4.11
3 0.052 0.975 0.351 30.2795 3.84
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.047221
2 31.602573
3 30.279475
4 30.228065
5 30.220610
6 29.563216
7 29.293454
8 29.281903
9 29.006062
10 29.000906
11 28.506379
12 28.498469
13 28.308934
14 28.110862
15 28.094446
16 28.074764
17 28.068359
18 27.944353
19 27.780749
20 27.672895
21 27.496233
22 27.496182
23 27.487058
24 27.313389
25 27.297615
26 27.293586
27 27.251591
28 27.177140
29 27.063956
30 27.021227
31 26.994066
32 26.294693
33 26.281170
34 26.187926
35 26.173776
36 26.128774
37 26.058779
38 26.044010
39 25.974169
40 25.962074
41 25.960549
42 25.954138
43 25.844310
44 25.813945
45 25.802284
46 25.778471
47 25.763148
48 25.760722
49 25.724480
50 25.718455
51 25.714281
52 25.697345
53 25.696732
54 25.657770
55 25.627514
56 25.625863
57 25.612657
58 25.612601
59 25.597571
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #46 of 87
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #46 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.266 0.958 0.044 +23.68 4.11 0 1 31.60/ 31.60
2 1 0.184 0.762 0.896 +23.43 4.21 5 1 32.05/ 32.05
3 6 0.196 0.649 0.647 +21.59 3.68 11 1 29.56/ 29.56
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.678290 1
2 23.434582 1
3 21.590886 1
$$
SET #7 of 32 TRIAL #47 of 87
----------------------------
Search Euler = 268.8 109.9 119.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2395
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.061 (4.60)
Highest Score (Z-score): 32.4007 (4.21)
Lowest Score (Z-score): -4.85347 (-3.90)
Finding symmetry equivalents...
Done
1050 unique interpolated peaks in FTF
Storing points...
Done
1050 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.965 0.624 0.989 32.5154 4.23
2 0.237 0.110 0.003 31.6566 4.04
3 0.565 0.338 0.777 29.5969 3.60
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.515432
2 31.656563
3 29.596856
4 29.438497
5 29.377147
6 29.313093
7 29.032943
8 28.968252
9 28.900973
10 28.896263
11 28.881852
12 28.794791
13 28.782417
14 28.713726
15 28.696596
16 28.681211
17 28.680735
18 28.539081
19 28.418552
20 28.403583
21 28.299533
22 28.273790
23 28.235780
24 28.179964
25 28.159698
26 28.072832
27 27.945039
28 27.857015
29 27.835067
30 27.818943
31 27.804281
32 27.775236
33 27.757604
34 27.731429
35 27.719113
36 27.704423
37 27.684743
38 27.680725
39 27.578758
40 27.535986
41 27.523857
42 27.507650
43 27.313425
44 27.301625
45 27.282751
46 27.269270
47 27.265159
48 27.235139
49 27.156645
50 26.921244
51 26.752090
52 26.577918
53 26.555843
54 26.523773
55 26.511290
56 26.360886
57 26.305750
58 26.254394
59 26.224718
60 26.213770
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #47 of 87
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #47 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.965 0.624 0.989 +22.77 4.23 0 1 32.52/ 32.52
2 2 0.237 0.110 0.003 +21.88 4.04 9 1 31.66/ 31.66
3 7 0.281 0.659 0.960 +20.70 3.47 6 1 29.03/ 29.03
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.774979 1
2 21.881717 1
3 20.704714 1
$$
SET #7 of 32 TRIAL #48 of 87
----------------------------
Search Euler = 268.2 87.9 143.4, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6597
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2018 (4.64)
Highest Score (Z-score): 33.874 (4.68)
Lowest Score (Z-score): -8.47456 (-4.46)
Finding symmetry equivalents...
Done
1067 unique interpolated peaks in FTF
Storing points...
Done
1067 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.800 0.161 0.992 33.9725 4.70
2 0.445 0.860 0.539 31.1834 4.10
3 0.503 0.609 0.988 30.8340 4.02
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.972517
2 31.183427
3 30.834015
4 30.818527
5 30.445283
6 29.619858
7 29.616882
8 29.610805
9 29.389620
10 29.122243
11 29.115544
12 28.439570
13 28.428121
14 28.281283
15 28.261256
16 28.239821
17 28.207368
18 28.120163
19 28.017946
20 27.881388
21 27.835426
22 27.821637
23 27.632113
24 27.592572
25 27.557747
26 27.493072
27 27.462636
28 27.444637
29 27.331592
30 27.230509
31 27.095838
32 27.020802
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #48 of 87
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #48 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.800 0.161 0.992 +26.04 4.70 0 1 33.97/ 33.97
2 2 0.445 0.860 0.539 +22.76 4.10 12 1 31.18/ 31.18
3 3 0.503 0.609 0.988 +22.34 4.02 10 2 30.83/ 30.83
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.044038 1
2 22.758763 1
3 22.339298 2
$$
SET #7 of 32 TRIAL #49 of 87
----------------------------
Search Euler = 76.4 114.5 322.2, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7619
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3941 (4.67)
Highest Score (Z-score): 34.4291 (4.72)
Lowest Score (Z-score): -7.55501 (-4.27)
Finding symmetry equivalents...
Done
880 unique interpolated peaks in FTF
Storing points...
Done
880 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.416 0.982 0.959 34.6049 4.76
2 0.417 0.982 0.960 34.6008 4.75
3 0.814 0.931 0.518 30.7356 3.93
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.604876
2 34.600840
3 30.735599
4 30.720364
5 30.051180
6 30.042739
7 29.425250
8 29.410346
9 29.185380
10 29.179481
11 28.976481
12 28.960141
13 28.806357
14 28.647185
15 28.618797
16 28.508906
17 28.479184
18 28.206201
19 28.096913
20 28.018664
21 27.942390
22 27.930335
23 27.825778
24 27.815159
25 27.784198
26 27.409957
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #49 of 87
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #49 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.417 0.982 0.960 +25.29 4.75 0 2 34.60/ 34.60
2 4 0.814 0.931 0.518 +22.37 3.92 15 2 30.72/ 30.74
3 8 0.817 0.389 0.105 +20.73 3.64 8 2 29.41/ 29.43
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.290329 2
2 22.370455 2
3 20.730621 2
$$
SET #7 of 32 TRIAL #50 of 87
----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9469
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7783 (4.67)
Highest Score (Z-score): 35.0974 (4.78)
Lowest Score (Z-score): -5.56026 (-3.93)
Finding symmetry equivalents...
Done
1051 unique interpolated peaks in FTF
Storing points...
Done
1051 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.436 0.066 0.967 35.3193 4.83
2 0.144 0.855 0.368 34.1441 4.58
3 0.083 0.023 0.488 31.3647 3.98
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.319267
2 34.144127
3 31.364659
4 31.305446
5 30.977802
6 30.402491
7 30.400647
8 30.359961
9 30.263396
10 29.937089
11 29.924801
12 29.723347
13 29.501291
14 29.371149
15 29.332173
16 29.264646
17 29.020639
18 28.978351
19 28.968411
20 28.797812
21 28.762969
22 28.661726
23 28.657539
24 28.655864
25 28.640237
26 28.610943
27 28.368180
28 28.047210
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #50 of 87
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #50 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.436 0.066 0.967 +25.85 4.83 0 1 35.32/ 35.32
2 2 0.144 0.855 0.368 +25.69 4.58 13 1 34.14/ 34.14
3 3 0.083 0.023 0.488 +22.65 3.98 14 2 31.36/ 31.36
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.850552 1
2 25.693565 1
3 22.650794 2
$$
SET #7 of 32 TRIAL #51 of 87
----------------------------
Search Euler = 81.7 77.8 320.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8415
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2004 (4.47)
Highest Score (Z-score): 35.8656 (5.07)
Lowest Score (Z-score): -6.14499 (-4.33)
Finding symmetry equivalents...
Done
1157 unique interpolated peaks in FTF
Storing points...
Done
1157 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.437 0.036 0.965 35.9400 5.09
2 0.436 0.035 0.964 35.9312 5.09
3 0.840 0.023 0.478 31.9962 4.21
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.940028
2 35.931152
3 31.996184
4 31.962453
5 31.290371
6 31.226115
7 31.100070
8 31.030784
9 31.014517
10 30.714662
11 30.078813
12 30.024971
13 29.898348
14 29.891791
15 29.498579
16 29.181969
17 29.082880
18 28.584720
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #51 of 87
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #51 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.436 0.035 0.964 +26.16 5.09 0 2 35.93/ 35.94
2 4 0.840 0.023 0.478 +23.65 4.20 16 2 31.96/ 32.00
3 8 0.127 0.842 0.386 +23.10 3.99 14 1 31.03/ 31.03
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.157104 2
2 23.645778 2
3 23.101303 1
$$
SET #7 of 32 TRIAL #52 of 87
----------------------------
Search Euler = 93.8 139.0 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.9474
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5149 (4.63)
Highest Score (Z-score): 33.082 (4.45)
Lowest Score (Z-score): -10.6986 (-5.02)
Finding symmetry equivalents...
Done
1042 unique interpolated peaks in FTF
Storing points...
Done
1042 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.441 0.032 0.967 33.1585 4.46
2 0.287 0.434 0.058 32.5764 4.34
3 0.287 0.434 0.058 32.5459 4.33
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.158451
2 32.576419
3 32.545863
4 32.159096
5 31.056716
6 30.038880
7 30.020564
8 29.771660
9 29.708764
10 29.598717
11 29.588188
12 29.567800
13 29.566236
14 29.426333
15 29.410310
16 29.392377
17 29.364577
18 29.196589
19 29.111163
20 28.984394
21 28.968912
22 28.967818
23 28.941245
24 28.926603
25 28.722422
26 28.492861
27 28.472211
28 28.426917
29 28.277886
30 28.264697
31 28.218134
32 28.177084
33 28.021455
34 27.973693
35 27.958045
36 27.794240
37 27.707697
38 27.596488
39 27.538736
40 27.533679
41 27.529246
42 27.488878
43 27.438866
44 27.365728
45 27.315334
46 27.312551
47 27.295235
48 27.271710
49 27.252781
50 27.196379
51 27.150911
52 26.764963
53 26.733400
54 26.731566
55 26.702517
56 26.645207
57 26.638899
58 26.635851
59 26.543053
60 26.522920
61 26.519135
62 26.511497
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #52 of 87
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #52 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.441 0.032 0.967 +25.05 4.46 0 1 33.16/ 33.16
2 2 0.287 0.434 0.058 +23.96 4.34 10 2 32.58/ 32.58
3 5 0.905 0.176 0.521 +23.25 4.01 16 1 31.06/ 31.06
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.053052 1
2 23.957118 2
3 23.250072 1
$$
SET #7 of 32 TRIAL #53 of 87
----------------------------
Search Euler = 86.1 134.4 314.7, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.9397
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2257 (4.61)
Highest Score (Z-score): 33.1141 (4.53)
Lowest Score (Z-score): -9.70945 (-4.76)
Finding symmetry equivalents...
Done
1199 unique interpolated peaks in FTF
Storing points...
Done
1199 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.421 0.006 0.948 33.2520 4.56
2 0.426 0.014 0.956 33.0812 4.52
3 0.289 0.439 0.063 31.5099 4.18
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.251986
2 33.081198
3 31.509870
4 31.442169
5 29.508303
6 29.499297
7 28.736685
8 28.730113
9 28.681481
10 28.668381
11 28.655875
12 28.633360
13 28.402328
14 28.374548
15 28.295852
16 28.286133
17 28.241106
18 28.229662
19 28.208248
20 28.187257
21 28.155841
22 28.081667
23 27.808126
24 27.736516
25 27.652973
26 27.590753
27 27.578821
28 27.574311
29 27.540702
30 27.534694
31 27.364590
32 27.343306
33 27.279263
34 27.111047
35 27.052235
36 27.001766
37 26.945513
38 26.933656
39 26.930130
40 26.922971
41 26.870776
42 26.864100
43 26.834292
44 26.646394
45 26.605447
46 26.601646
47 26.564514
48 26.535861
49 26.526727
50 26.443891
51 26.419940
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #53 of 87
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #53 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.421 0.006 0.948 +25.42 4.56 0 2 33.25/ 33.25
2 3 0.289 0.439 0.063 +23.58 4.18 11 2 31.51/ 31.51
3 12 0.853 0.182 0.073 +21.46 3.56 8 8 28.63/ 28.67
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.419005 2
2 23.583558 2
3 21.464438 8
$$
SET #7 of 32 TRIAL #54 of 87
----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6507
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0043 (4.67)
Highest Score (Z-score): 35.656 (4.85)
Lowest Score (Z-score): -4.7293 (-3.80)
Finding symmetry equivalents...
Done
1049 unique interpolated peaks in FTF
Storing points...
Done
1049 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.443 0.060 0.969 35.7504 4.87
2 0.155 0.853 0.378 35.4953 4.82
3 0.451 0.916 0.373 32.8918 4.26
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.750443
2 35.495320
3 32.891796
4 32.879048
5 32.361248
6 31.547242
7 30.761124
8 30.758885
9 30.738170
10 30.199621
11 29.679796
12 29.679703
13 29.359428
14 28.936979
15 28.787066
16 28.775754
17 28.653137
18 28.652522
19 28.620921
20 28.597358
21 28.541216
22 28.477206
23 28.465633
24 28.465286
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #54 of 87
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #54 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.155 0.853 0.378 +26.65 4.82 0 1 35.50/ 35.50
2 1 0.443 0.060 0.969 +25.78 4.87 14 1 35.75/ 35.75
3 4 0.451 0.915 0.373 +23.62 4.26 6 2 32.88/ 32.89
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.654234 1
2 25.778909 1
3 23.618931 2
$$
SET #7 of 32 TRIAL #55 of 87
----------------------------
Search Euler = 95.3 12.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5371
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2382 (4.75)
Highest Score (Z-score): 30.4801 (3.84)
Lowest Score (Z-score): -8.09033 (-4.28)
Finding symmetry equivalents...
Done
930 unique interpolated peaks in FTF
Storing points...
Done
930 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 128 sites over 67.5% of top
128 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.251 0.078 0.902 30.5950 3.87
2 0.602 0.003 0.079 29.5935 3.66
3 0.601 0.004 0.079 29.5391 3.64
#SITES = 128: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.594976
2 29.593473
3 29.539053
4 29.533761
5 29.029391
6 29.017089
7 28.768384
8 28.762340
9 28.618552
10 28.606026
11 28.552715
12 28.426498
13 28.260126
14 28.243560
15 28.230975
16 28.139702
17 28.125507
18 28.123474
19 28.118367
20 28.116855
21 28.035016
22 28.023343
23 27.997139
24 27.961613
25 27.928306
26 27.921786
27 27.920310
28 27.784923
29 27.714981
30 27.627906
31 27.621489
32 27.564088
33 27.558471
34 27.425148
35 27.372995
36 27.179764
37 27.162384
38 27.075345
39 27.063450
40 27.023547
41 27.005378
42 26.989808
43 26.905916
44 26.905094
45 26.886242
46 26.875777
47 26.847087
48 26.833218
49 26.831545
50 26.825746
51 26.819595
52 26.818435
53 26.808018
54 26.791784
55 26.782346
56 26.721925
57 26.657197
58 26.646885
59 26.624578
60 26.622185
61 26.588733
62 26.555339
63 26.470000
64 26.383065
65 26.328965
66 26.298082
67 26.292518
68 26.290541
69 26.273164
70 26.247750
71 26.247157
72 26.137787
73 26.118097
74 26.059946
75 26.014190
76 25.976330
77 25.920163
78 25.881717
79 25.873661
80 25.865041
81 25.864818
82 25.753857
83 25.699615
84 25.694713
85 25.672213
86 25.669825
87 25.664254
88 25.636559
89 25.622474
90 25.620468
91 25.597053
92 25.587129
93 25.583303
94 25.541485
95 25.529832
96 25.510460
97 25.475676
98 25.418720
99 25.320709
100 25.268842
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #55 of 87
0% 100%
|==| DONE
Top 128 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #55 of 87
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.346 0.967 0.966 +22.10 3.64 0 1 29.53/ 29.53
2 3 0.601 0.004 0.079 +21.09 3.64 5 2 29.54/ 29.59
3 1 0.251 0.078 0.902 +21.00 3.87 4 1 30.59/ 30.59
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.104092 1
2 21.092214 2
3 20.999555 1
$$
SET #7 of 32 TRIAL #56 of 87
----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6384
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5973 (4.64)
Highest Score (Z-score): 30.9554 (3.96)
Lowest Score (Z-score): -5.56895 (-3.92)
Finding symmetry equivalents...
Done
898 unique interpolated peaks in FTF
Storing points...
Done
898 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 98 sites over 67.5% of top
98 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.392 0.892 0.949 31.0659 3.98
2 0.392 0.892 0.950 31.0633 3.98
3 0.789 0.963 0.509 30.7845 3.92
#SITES = 98: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.065856
2 31.063343
3 30.784522
4 30.229784
5 30.180131
6 30.026433
7 29.973710
8 29.468484
9 29.400784
10 28.505556
11 28.335111
12 28.294638
13 28.133539
14 28.055448
15 28.008025
16 27.808603
17 27.547137
18 27.527710
19 27.371980
20 27.152448
21 27.144411
22 27.029987
23 26.979600
24 26.974981
25 26.836522
26 26.745480
27 26.623302
28 26.609712
29 26.499059
30 26.466609
31 26.459531
32 26.421308
33 26.419376
34 26.416476
35 26.415231
36 26.387687
37 26.313934
38 26.284180
39 26.262602
40 26.199725
41 26.177748
42 26.098719
43 26.052937
44 26.046139
45 26.025757
46 26.020165
47 26.015176
48 26.000921
49 25.992110
50 25.991840
51 25.951976
52 25.945698
53 25.944539
54 25.912019
55 25.898880
56 25.887989
57 25.884990
58 25.876034
59 25.838292
60 25.804945
61 25.778622
62 25.774066
63 25.746988
64 25.716221
65 25.710562
66 25.709201
67 25.690875
68 25.686828
69 25.672756
70 25.667359
71 25.640473
72 25.613216
73 25.609700
74 25.463172
75 25.462987
76 25.457048
77 25.433525
78 25.405568
79 25.402733
80 25.396548
81 25.390731
82 25.381564
83 25.365540
84 25.339702
85 25.315394
86 25.304847
87 25.304576
88 25.296139
89 25.289576
90 25.242864
91 25.234247
92 25.194575
93 25.190561
94 25.184810
95 25.169732
96 25.165763
97 25.162983
98 25.149199
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #56 of 87
0% 100%
|==| DONE
Top 98 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #56 of 87
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.789 0.963 0.509 +22.49 3.92 0 1 30.78/ 30.78
2 4 0.477 0.167 0.063 +21.61 3.80 16 1 30.23/ 30.23
3 8 0.961 0.294 0.222 +21.45 3.64 11 1 29.47/ 29.47
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.493188 1
2 21.611470 1
3 21.454366 1
$$
SET #7 of 32 TRIAL #57 of 87
----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6894
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3694 (4.71)
Highest Score (Z-score): 34.087 (4.61)
Lowest Score (Z-score): -5.99033 (-3.90)
Finding symmetry equivalents...
Done
795 unique interpolated peaks in FTF
Storing points...
Done
795 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.385 0.886 0.948 34.1653 4.62
2 0.385 0.885 0.948 34.1470 4.62
3 0.957 0.714 0.071 29.8911 3.72
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.165296
2 34.146990
3 29.891119
4 29.882103
5 29.753647
6 29.610287
7 29.347206
8 29.214732
9 29.092744
10 29.084310
11 29.006531
12 28.730664
13 28.139428
14 27.624226
15 27.584003
16 27.449527
17 27.422163
18 27.340116
19 27.338477
20 27.336076
21 27.265011
22 27.238811
23 27.220243
24 27.216193
25 27.163308
26 27.150856
27 27.112619
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #57 of 87
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #57 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.385 0.886 0.948 +23.23 4.62 0 2 34.17/ 34.17
2 5 0.784 0.966 0.515 +21.43 3.69 15 1 29.75/ 29.75
3 7 0.962 0.294 0.215 +21.05 3.60 11 1 29.35/ 29.35
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.231114 2
2 21.427699 1
3 21.052058 1
$$
SET #7 of 32 TRIAL #58 of 87
----------------------------
Search Euler = 90.1 140.9 313.8, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1179
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0944 (4.70)
Highest Score (Z-score): 32.9325 (4.43)
Lowest Score (Z-score): -10.3546 (-4.77)
Finding symmetry equivalents...
Done
1127 unique interpolated peaks in FTF
Storing points...
Done
1127 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.437 0.050 0.971 32.9367 4.43
2 0.285 0.434 0.058 31.5797 4.14
3 0.285 0.434 0.057 31.5529 4.14
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.936660
2 31.579729
3 31.552870
4 31.443514
5 30.814383
6 30.801839
7 30.307892
8 30.036190
9 29.980377
10 29.959085
11 29.779642
12 29.592166
13 29.380755
14 29.342390
15 29.249231
16 29.063179
17 29.024990
18 29.006280
19 28.977113
20 28.932795
21 28.641349
22 28.604228
23 28.592740
24 28.299985
25 28.033725
26 27.983857
27 27.963965
28 27.952626
29 27.898489
30 27.484253
31 27.482433
32 27.426220
33 27.392026
34 27.357865
35 27.146780
36 27.136912
37 27.127737
38 27.102356
39 27.071521
40 27.054724
41 27.014511
42 26.969779
43 26.962198
44 26.958962
45 26.955605
46 26.916211
47 26.806406
48 26.795581
49 26.793357
50 26.773096
51 26.715617
52 26.663235
53 26.658597
54 26.500353
55 26.489120
56 26.370559
57 26.308136
58 26.217722
59 26.184855
60 26.163463
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #58 of 87
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #58 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.437 0.050 0.971 +23.91 4.43 0 1 32.94/ 32.94
2 4 0.906 0.179 0.523 +23.58 4.11 16 1 31.44/ 31.44
3 2 0.285 0.434 0.058 +23.10 4.14 10 2 31.58/ 31.58
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.905831 1
2 23.576475 1
3 23.102952 2
$$
SET #7 of 32 TRIAL #59 of 87
----------------------------
Search Euler = 272.3 114.6 121.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4057
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0678 (4.50)
Highest Score (Z-score): 31.2878 (4.04)
Lowest Score (Z-score): -4.44302 (-3.89)
Finding symmetry equivalents...
Done
1026 unique interpolated peaks in FTF
Storing points...
Done
1026 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 97 sites over 67.5% of top
97 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.965 0.626 0.988 31.4307 4.08
2 0.245 0.115 0.002 31.3532 4.06
3 0.245 0.115 0.002 31.3529 4.06
#SITES = 97: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.430695
2 31.353216
3 31.352929
4 30.158928
5 30.130471
6 29.543528
7 29.530115
8 29.421126
9 29.223437
10 29.214904
11 29.074299
12 29.038673
13 28.961441
14 28.948427
15 28.895502
16 28.865937
17 28.438851
18 28.408790
19 28.404989
20 28.356716
21 28.172041
22 28.093337
23 28.070594
24 28.031401
25 27.853459
26 27.823280
27 27.810988
28 27.667480
29 27.649508
30 27.606941
31 27.537928
32 27.482712
33 27.463686
34 27.442407
35 27.429840
36 27.320468
37 27.296645
38 27.229229
39 27.206265
40 27.182435
41 27.180777
42 27.118584
43 27.109483
44 27.009531
45 26.993296
46 26.984845
47 26.963602
48 26.938214
49 26.862218
50 26.691214
51 26.684818
52 26.679103
53 26.674042
54 26.624763
55 26.571857
56 26.556262
57 26.533891
58 26.501156
59 26.476635
60 26.459295
61 26.445688
62 26.442146
63 26.440585
64 26.432215
65 26.424733
66 26.394173
67 26.338815
68 26.281900
69 26.262089
70 26.258602
71 26.192416
72 26.145978
73 26.069594
74 26.011145
75 25.992627
76 25.947792
77 25.917223
78 25.908804
79 25.863285
80 25.833294
81 25.828056
82 25.789567
83 25.763847
84 25.762945
85 25.753082
86 25.736589
87 25.723719
88 25.719225
89 25.654996
90 25.640833
91 25.601029
92 25.549547
93 25.541929
94 25.511405
95 25.504757
96 25.476496
97 25.471103
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #59 of 87
0% 100%
|==| DONE
Top 97 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #59 of 87
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.965 0.626 0.988 +22.34 4.08 0 1 31.43/ 31.43
2 5 0.511 0.922 0.935 +22.18 3.79 10 2 30.13/ 30.16
3 3 0.245 0.115 0.002 +21.94 4.06 9 2 31.35/ 31.35
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.341033 1
2 22.178605 2
3 21.942526 2
$$
SET #7 of 32 TRIAL #60 of 87
----------------------------
Search Euler = 94.8 54.4 140.2, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3712
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4453 (4.62)
Highest Score (Z-score): 31.269 (4.08)
Lowest Score (Z-score): -7.25434 (-4.26)
Finding symmetry equivalents...
Done
1098 unique interpolated peaks in FTF
Storing points...
Done
1098 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 117 sites over 67.5% of top
117 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.038 0.593 0.958 31.4065 4.10
2 0.542 0.805 0.917 30.8169 3.98
3 0.544 0.803 0.920 30.8145 3.98
#SITES = 117: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.406468
2 30.816899
3 30.814476
4 30.794299
5 30.791205
6 30.732165
7 30.433062
8 30.063593
9 29.936992
10 29.874618
11 29.456627
12 29.198738
13 29.141583
14 28.893050
15 28.834278
16 28.787868
17 28.707204
18 28.681812
19 28.571354
20 28.307714
21 28.256010
22 28.037374
23 28.031768
24 28.026715
25 27.996468
26 27.960395
27 27.932762
28 27.905543
29 27.849593
30 27.719356
31 27.676971
32 27.674976
33 27.657434
34 27.654096
35 27.588474
36 27.553632
37 27.533306
38 27.402440
39 27.389636
40 27.362723
41 27.352941
42 27.327700
43 27.261000
44 27.254746
45 27.254533
46 27.221601
47 27.219278
48 27.059756
49 27.053922
50 27.043859
51 26.997291
52 26.978181
53 26.956129
54 26.951270
55 26.939869
56 26.894100
57 26.787439
58 26.772965
59 26.743536
60 26.702692
61 26.671134
62 26.610366
63 26.597216
64 26.521576
65 26.495963
66 26.471533
67 26.458065
68 26.457396
69 26.433591
70 26.387309
71 26.385045
72 26.371541
73 26.361760
74 26.348982
75 26.269737
76 26.253540
77 26.237491
78 26.233153
79 26.231764
80 26.216358
81 26.181250
82 26.088595
83 26.064121
84 26.042555
85 26.040271
86 26.010982
87 25.927826
88 25.901459
89 25.856822
90 25.792925
91 25.738630
92 25.733730
93 25.726248
94 25.668894
95 25.628082
96 25.530774
97 25.528915
98 25.513685
99 25.501949
100 25.499297
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #60 of 87
0% 100%
|==| DONE
Top 117 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #60 of 87
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 66 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.038 0.593 0.958 +23.32 4.10 0 2 31.41/ 31.41
2 2 0.542 0.805 0.917 +22.48 3.98 9 2 30.82/ 30.82
3 5 0.523 0.817 0.894 +22.18 3.97 9 3 30.79/ 30.79
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.318539 2
2 22.478273 2
3 22.180306 3
$$
SET #7 of 32 TRIAL #61 of 87
----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7561
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8127 (5.22)
Highest Score (Z-score): 36.1232 (4.85)
Lowest Score (Z-score): -10.4393 (-4.07)
Finding symmetry equivalents...
Done
891 unique interpolated peaks in FTF
Storing points...
Done
891 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.576 0.056 0.952 36.2545 4.87
2 0.576 0.057 0.952 36.2307 4.87
3 0.571 0.045 0.945 35.8694 4.80
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.254462
2 36.230717
3 35.869367
4 33.891211
5 32.851151
6 31.116674
7 30.762920
8 30.699075
9 29.490011
10 29.214063
11 29.084360
12 28.871946
13 28.844670
14 28.652011
15 28.416799
16 28.235771
17 28.211260
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #61 of 87
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #61 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.813 0.482 0.961 +24.68 4.22 0 1 32.85/ 32.85
2 2 0.576 0.057 0.952 +24.64 4.87 8 3 36.23/ 36.25
3 4 0.549 0.533 0.955 +21.59 4.42 6 1 33.89/ 33.89
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.681662 1
2 24.639680 3
3 21.592958 1
$$
SET #7 of 32 TRIAL #62 of 87
----------------------------
Search Euler = 273.4 110.7 118.2, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1906
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8863 (4.48)
Highest Score (Z-score): 32.112 (4.29)
Lowest Score (Z-score): -4.68346 (-3.92)
Finding symmetry equivalents...
Done
1049 unique interpolated peaks in FTF
Storing points...
Done
1049 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.967 0.625 0.987 32.1763 4.30
2 0.238 0.116 1.000 31.4889 4.15
3 0.239 0.116 0.000 31.4715 4.15
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.176266
2 31.488929
3 31.471522
4 31.215386
5 30.218823
6 30.202844
7 29.189856
8 29.178683
9 29.169746
10 29.012985
11 28.642648
12 28.388227
13 28.377188
14 28.373474
15 28.359101
16 28.339568
17 28.335912
18 28.199189
19 28.171576
20 28.007995
21 27.994764
22 27.980818
23 27.975668
24 27.902789
25 27.794760
26 27.745907
27 27.730970
28 27.644352
29 27.567236
30 27.417038
31 27.396487
32 27.290835
33 27.264415
34 27.153987
35 27.102948
36 27.063467
37 27.035065
38 27.027312
39 27.016950
40 26.932826
41 26.920176
42 26.897291
43 26.877460
44 26.703966
45 26.626169
46 26.601187
47 26.592748
48 26.501402
49 26.437849
50 26.432995
51 26.411976
52 26.404730
53 26.309742
54 26.305364
55 26.300550
56 26.219054
57 26.111451
58 26.088817
59 26.083417
60 26.058187
61 26.023776
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #62 of 87
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #62 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.967 0.625 0.987 +22.96 4.30 0 2 32.18/ 32.18
2 2 0.238 0.116 1.000 +22.30 4.15 9 2 31.49/ 31.49
3 5 0.562 0.333 0.779 +21.13 3.87 8 2 30.22/ 30.22
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.955382 2
2 22.301969 2
3 21.134776 2
$$
SET #7 of 32 TRIAL #63 of 87
----------------------------
Search Euler = 270.6 91.6 146.4, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7271
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0305 (4.56)
Highest Score (Z-score): 32.0627 (4.39)
Lowest Score (Z-score): -9.87096 (-4.80)
Finding symmetry equivalents...
Done
1154 unique interpolated peaks in FTF
Storing points...
Done
1154 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.807 0.169 0.995 32.2036 4.42
2 0.808 0.169 0.996 32.1944 4.42
3 0.452 0.861 0.538 31.5672 4.28
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.203577
2 32.194429
3 31.567163
4 30.060158
5 30.042005
6 30.028728
7 29.532864
8 29.144278
9 29.018611
10 28.724799
11 28.342611
12 28.337671
13 27.995404
14 27.994620
15 27.554015
16 27.544962
17 27.541864
18 27.308510
19 27.282332
20 27.263797
21 27.183900
22 27.164641
23 27.085257
24 27.025946
25 27.008881
26 26.713788
27 26.707037
28 26.697871
29 26.669714
30 26.621437
31 26.569257
32 26.563237
33 26.488028
34 26.474306
35 26.471319
36 26.455982
37 26.352863
38 26.347091
39 26.252786
40 26.132380
41 26.110575
42 26.050655
43 26.008781
44 25.942361
45 25.930430
46 25.930026
47 25.913970
48 25.908603
49 25.887559
50 25.868227
51 25.814664
52 25.760343
53 25.730690
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #63 of 87
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #63 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.808 0.169 0.996 +23.87 4.42 0 2 32.19/ 32.20
2 3 0.452 0.861 0.538 +23.21 4.28 12 1 31.57/ 31.57
3 7 0.633 0.962 0.465 +21.83 3.83 14 1 29.53/ 29.53
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.874662 2
2 23.208204 1
3 21.827919 1
$$
SET #7 of 32 TRIAL #64 of 87
----------------------------
Search Euler = 256.3 108.5 322.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6104
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2423 (4.76)
Highest Score (Z-score): 32.7237 (4.30)
Lowest Score (Z-score): -6.17038 (-3.87)
Finding symmetry equivalents...
Done
1013 unique interpolated peaks in FTF
Storing points...
Done
1013 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.459 0.410 0.952 32.8953 4.34
2 0.515 0.108 0.088 31.1001 3.96
3 0.515 0.108 0.088 31.0695 3.96
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.895253
2 31.100065
3 31.069496
4 30.947755
5 30.781838
6 30.589378
7 30.451209
8 30.158758
9 30.152509
10 29.923965
11 28.765688
12 28.763856
13 28.676767
14 28.633732
15 28.509241
16 28.403537
17 28.380733
18 28.351615
19 28.328846
20 28.170313
21 28.161271
22 28.136140
23 28.027486
24 27.984904
25 27.949077
26 27.856973
27 27.703620
28 27.684376
29 27.679239
30 27.601280
31 27.564765
32 27.490464
33 27.466148
34 27.431380
35 27.427616
36 27.392195
37 27.335560
38 27.319542
39 27.279469
40 27.173321
41 27.124200
42 27.102434
43 26.954933
44 26.900773
45 26.863552
46 26.794052
47 26.591468
48 26.457069
49 26.316511
50 26.234892
51 26.207849
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #64 of 87
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #64 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.459 0.410 0.952 +24.09 4.34 0 1 32.90/ 32.90
2 2 0.515 0.108 0.088 +23.12 3.96 8 2 31.10/ 31.10
3 8 0.661 0.129 0.538 +22.14 3.76 14 2 30.16/ 30.16
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.087599 1
2 23.116442 2
3 22.143123 2
$$
SET #7 of 32 TRIAL #65 of 87
----------------------------
Search Euler = 99.4 71.7 125.2, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9184
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3165 (4.67)
Highest Score (Z-score): 34.1033 (4.66)
Lowest Score (Z-score): -9.17076 (-4.60)
Finding symmetry equivalents...
Done
988 unique interpolated peaks in FTF
Storing points...
Done
988 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.561 0.021 0.967 34.1676 4.67
2 0.560 0.020 0.966 34.1619 4.67
3 0.384 0.912 0.076 30.6472 3.92
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.167641
2 34.161862
3 30.647169
4 30.078886
5 30.076406
6 29.146339
7 29.080229
8 29.057628
9 28.887213
10 28.872073
11 28.502567
12 28.260102
13 28.236159
14 28.222811
15 27.780161
16 27.726471
17 27.656279
18 27.637371
19 27.540701
20 27.505708
21 27.491970
22 27.407636
23 27.394953
24 27.332711
25 27.325116
26 27.292842
27 27.116407
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #65 of 87
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #65 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.560 0.020 0.966 +23.92 4.67 0 2 34.16/ 34.17
2 9 0.393 0.407 0.844 +20.77 3.54 11 2 28.89/ 28.89
3 3 0.384 0.912 0.076 +20.75 3.92 5 1 30.65/ 30.65
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.916063 2
2 20.770470 2
3 20.751994 1
$$
SET #7 of 32 TRIAL #66 of 87
----------------------------
Search Euler = 70.9 108.0 329.9, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6341
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0814 (4.64)
Highest Score (Z-score): 33.7765 (4.67)
Lowest Score (Z-score): -6.62397 (-4.03)
Finding symmetry equivalents...
Done
916 unique interpolated peaks in FTF
Storing points...
Done
916 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.405 0.969 0.942 34.0052 4.72
2 0.405 0.969 0.942 33.9634 4.71
3 0.806 0.936 0.516 30.8176 4.04
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.005152
2 33.963412
3 30.817597
4 29.810206
5 29.461914
6 29.430828
7 28.573737
8 28.518286
9 28.509569
10 28.311071
11 28.180380
12 28.179433
13 28.081043
14 27.852410
15 27.572974
16 27.407421
17 27.394339
18 27.274295
19 27.107774
20 27.095228
21 27.076411
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #66 of 87
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #66 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.405 0.969 0.942 +25.03 4.71 0 2 33.96/ 34.01
2 3 0.806 0.936 0.516 +22.12 4.04 15 1 30.82/ 30.82
3 4 0.872 0.413 0.025 +20.89 3.82 9 1 29.81/ 29.81
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.026610 2
2 22.124814 1
3 20.885839 1
$$
SET #7 of 32 TRIAL #67 of 87
----------------------------
Search Euler = 261.2 113.1 312.0, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9238
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7206 (4.70)
Highest Score (Z-score): 31.9044 (4.08)
Lowest Score (Z-score): -6.41217 (-4.07)
Finding symmetry equivalents...
Done
971 unique interpolated peaks in FTF
Storing points...
Done
971 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.520 0.029 0.065 31.9924 4.10
2 0.521 0.030 0.066 31.9216 4.08
3 0.620 0.799 0.851 31.5275 4.00
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.992390
2 31.921592
3 31.527478
4 31.467547
5 31.434223
6 31.339134
7 31.150317
8 30.956725
9 30.898162
10 30.828021
11 30.448185
12 30.114023
13 29.867840
14 29.777377
15 29.665271
16 29.492812
17 29.460994
18 29.258273
19 29.170314
20 29.137665
21 29.119192
22 29.050154
23 29.036817
24 29.020835
25 28.992688
26 28.722754
27 28.664489
28 28.550142
29 28.067723
30 28.050235
31 28.000793
32 27.967383
33 27.809149
34 27.713436
35 27.509221
36 27.442945
37 27.398510
38 27.393523
39 27.272773
40 27.254603
41 27.131526
42 27.091274
43 27.032182
44 26.943166
45 26.905794
46 26.687923
47 26.676191
48 26.675355
49 26.667928
50 26.630422
51 26.585154
52 26.562716
53 26.549865
54 26.547512
55 26.496968
56 26.389275
57 26.385365
58 26.313899
59 26.130432
60 26.112919
61 26.088820
62 26.019510
63 25.977479
64 25.952044
65 25.935265
66 25.920518
67 25.887275
68 25.848216
69 25.830635
70 25.788376
71 25.764586
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #67 of 87
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #67 of 87
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 9 0.770 0.313 0.990 +22.09 3.87 0 1 30.90/ 30.90
2 4 0.121 0.878 0.887 +22.01 3.99 12 1 31.47/ 31.47
3 3 0.620 0.799 0.851 +22.00 4.00 9 2 31.53/ 31.53
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.086237 1
2 22.012890 1
3 21.999254 2
$$
SET #7 of 32 TRIAL #68 of 87
----------------------------
Search Euler = 157.8 2.7 77.2, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2701
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5441 (4.77)
Highest Score (Z-score): 36.1844 (4.96)
Lowest Score (Z-score): -9.95063 (-4.72)
Finding symmetry equivalents...
Done
941 unique interpolated peaks in FTF
Storing points...
Done
941 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.341 0.972 0.018 36.3506 5.00
2 0.341 0.971 0.017 36.3400 4.99
3 0.505 0.376 0.099 32.1052 4.10
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.350631
2 36.339964
3 32.105217
4 31.363264
5 31.345938
6 31.316884
7 30.633385
8 30.571641
9 30.246663
10 29.908092
11 29.328993
12 29.305489
13 29.293029
14 29.196131
15 29.170509
16 29.113465
17 28.971622
18 28.737388
19 28.721135
20 28.712899
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #68 of 87
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #68 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.341 0.972 0.018 +26.20 5.00 0 2 36.35/ 36.35
2 3 0.505 0.376 0.099 +22.98 4.10 7 1 32.11/ 32.11
3 4 0.984 0.924 0.521 +22.36 3.95 14 2 31.36/ 31.36
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.195119 2
2 22.979048 1
3 22.364642 2
$$
SET #7 of 32 TRIAL #69 of 87
----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8168
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4348 (4.99)
Highest Score (Z-score): 33.1856 (4.36)
Lowest Score (Z-score): -10.3337 (-4.36)
Finding symmetry equivalents...
Done
883 unique interpolated peaks in FTF
Storing points...
Done
883 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.654 0.206 0.055 33.3009 4.38
2 0.261 0.364 0.841 31.5450 4.03
3 0.261 0.364 0.841 31.5273 4.02
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.300926
2 31.545021
3 31.527343
4 31.345506
5 30.818001
6 30.780058
7 30.768653
8 30.758857
9 29.280479
10 29.244466
11 29.233020
12 29.208465
13 29.196040
14 29.146360
15 29.102351
16 29.054228
17 28.822390
18 28.734613
19 28.717493
20 28.693451
21 28.621891
22 28.596357
23 28.266219
24 28.147064
25 28.132188
26 28.117902
27 28.058396
28 28.026583
29 27.955641
30 27.949829
31 27.940500
32 27.927731
33 27.911554
34 27.751088
35 27.748072
36 27.741751
37 27.695739
38 27.691342
39 27.687235
40 27.676646
41 27.557873
42 27.555485
43 27.546972
44 27.498323
45 27.483745
46 27.464546
47 27.459749
48 27.354341
49 27.324781
50 27.319808
51 27.314125
52 27.224188
53 27.165296
54 27.147410
55 27.035577
56 26.829937
57 26.787929
58 26.642979
59 26.533384
60 26.484860
61 26.480832
62 26.479983
63 26.462634
64 26.455556
65 26.454280
66 26.413515
67 26.338983
68 26.258769
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #69 of 87
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #69 of 87
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.654 0.206 0.055 +24.04 4.38 0 1 33.30/ 33.30
2 2 0.261 0.364 0.841 +22.13 4.03 12 2 31.55/ 31.55
3 4 0.148 0.037 0.454 +21.04 3.99 16 1 31.35/ 31.35
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.043086 1
2 22.125933 2
3 21.037670 1
$$
SET #7 of 32 TRIAL #70 of 87
----------------------------
Search Euler = 65.3 114.1 330.3, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4612
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9783 (4.65)
Highest Score (Z-score): 31.388 (4.18)
Lowest Score (Z-score): -8.32287 (-4.37)
Finding symmetry equivalents...
Done
808 unique interpolated peaks in FTF
Storing points...
Done
808 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.395 0.901 0.941 31.5908 4.22
2 0.483 0.166 0.067 31.2968 4.16
3 0.796 0.954 0.514 29.3549 3.74
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.590777
2 31.296788
3 29.354910
4 29.221664
5 29.203069
6 28.956943
7 28.854467
8 28.684801
9 28.274206
10 28.033305
11 28.033301
12 27.806510
13 27.790229
14 27.746327
15 27.726520
16 27.578935
17 27.356753
18 27.299133
19 27.183301
20 27.134991
21 27.104829
22 27.056444
23 26.955003
24 26.719657
25 26.700501
26 26.676411
27 26.636629
28 26.634740
29 26.626175
30 26.622179
31 26.618392
32 26.586312
33 26.549070
34 26.519501
35 26.490508
36 26.374397
37 26.298176
38 26.150365
39 26.057597
40 26.053022
41 25.998196
42 25.971389
43 25.954286
44 25.939905
45 25.761688
46 25.698002
47 25.685804
48 25.651466
49 25.593521
50 25.510552
51 25.466437
52 25.459739
53 25.421588
54 25.407484
55 25.405241
56 25.258706
57 25.238479
58 25.234130
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #70 of 87
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #70 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.483 0.166 0.067 +22.24 4.16 0 1 31.30/ 31.30
2 1 0.395 0.901 0.941 +22.11 4.22 5 1 31.59/ 31.59
3 3 0.796 0.954 0.514 +20.88 3.74 16 1 29.35/ 29.35
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.237972 1
2 22.114100 1
3 20.882327 1
$$
SET #7 of 32 TRIAL #71 of 87
----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7672
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.604 (4.80)
Highest Score (Z-score): 34.0242 (4.67)
Lowest Score (Z-score): -6.98786 (-3.88)
Finding symmetry equivalents...
Done
831 unique interpolated peaks in FTF
Storing points...
Done
831 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.381 0.878 0.959 34.1563 4.70
2 0.380 0.877 0.958 34.1278 4.70
3 0.785 0.977 0.516 30.7078 3.98
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.156268
2 34.127800
3 30.707781
4 29.196415
5 29.044431
6 28.502598
7 28.031954
8 28.007985
9 27.946685
10 27.857103
11 27.853115
12 27.839199
13 27.749754
14 27.714392
15 27.638463
16 27.636086
17 27.602203
18 27.595065
19 27.583150
20 27.582492
21 27.504056
22 27.453290
23 27.252619
24 27.245581
25 27.226528
26 27.177655
27 27.175621
28 27.172573
29 27.158948
30 27.150014
31 26.949580
32 26.858693
33 26.834767
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #71 of 87
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #71 of 87
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.381 0.878 0.959 +23.18 4.70 0 2 34.16/ 34.16
2 3 0.785 0.977 0.516 +22.42 3.98 15 1 30.71/ 30.71
3 4 0.692 0.440 0.030 +20.41 3.67 10 1 29.20/ 29.20
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.176991 2
2 22.418829 1
3 20.405494 1
$$
SET #7 of 32 TRIAL #72 of 87
----------------------------
Search Euler = 58.8 106.4 336.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5189
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9325 (4.65)
Highest Score (Z-score): 29.3086 (3.74)
Lowest Score (Z-score): -5.16367 (-3.67)
Finding symmetry equivalents...
Done
831 unique interpolated peaks in FTF
Storing points...
Done
831 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 126 sites over 67.5% of top
126 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.691 0.160 0.603 29.3987 3.75
2 0.387 0.881 0.942 29.3924 3.75
3 0.691 0.160 0.604 29.3721 3.75
#SITES = 126: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.398731
2 29.392390
3 29.372122
4 29.170624
5 29.131867
6 29.058861
7 29.053628
8 28.529513
9 28.501038
10 28.494027
11 28.486600
12 28.481859
13 28.466399
14 28.432848
15 28.031451
16 27.880372
17 27.846273
18 27.641574
19 27.530152
20 27.477489
21 27.301345
22 27.284151
23 27.259241
24 27.243867
25 27.204271
26 27.146300
27 27.035223
28 26.980021
29 26.966263
30 26.827158
31 26.814281
32 26.763950
33 26.762215
34 26.753746
35 26.743982
36 26.722610
37 26.514895
38 26.508221
39 26.421440
40 26.326667
41 26.264045
42 26.258152
43 26.247773
44 26.243069
45 26.242827
46 26.193710
47 26.144056
48 26.079339
49 26.029787
50 25.827069
51 25.758387
52 25.736094
53 25.700435
54 25.692689
55 25.687255
56 25.677297
57 25.662030
58 25.632640
59 25.629401
60 25.624767
61 25.617238
62 25.583428
63 25.577207
64 25.473822
65 25.431358
66 25.422787
67 25.384376
68 25.346035
69 25.328704
70 25.307491
71 25.289432
72 25.263110
73 25.247077
74 25.191055
75 25.163972
76 25.114593
77 25.098660
78 25.086568
79 25.045281
80 25.035493
81 25.010490
82 24.969432
83 24.949791
84 24.864532
85 24.802821
86 24.766844
87 24.762033
88 24.755396
89 24.733012
90 24.712520
91 24.648770
92 24.616130
93 24.612796
94 24.592591
95 24.564702
96 24.562860
97 24.552745
98 24.542785
99 24.524134
100 24.518496
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #72 of 87
0% 100%
|==| DONE
Top 126 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #72 of 87
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 73 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.691 0.160 0.603 +20.72 3.75 0 2 29.40/ 29.40
2 4 0.675 0.954 0.013 +20.54 3.71 13 1 29.17/ 29.17
3 10 0.763 0.124 0.366 +20.53 3.56 7 2 28.49/ 28.49
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.719320 2
2 20.543523 1
3 20.531551 2
$$
SET #7 of 32 TRIAL #73 of 87
----------------------------
Search Euler = 81.8 118.7 319.7, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.253
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8319 (4.63)
Highest Score (Z-score): 34.2733 (4.85)
Lowest Score (Z-score): -6.40569 (-3.94)
Finding symmetry equivalents...
Done
1050 unique interpolated peaks in FTF
Storing points...
Done
1050 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.416 0.988 0.957 34.4681 4.89
2 0.102 0.099 0.821 30.0265 3.93
3 0.748 0.505 0.810 29.4241 3.80
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.468051
2 30.026452
3 29.424132
4 29.398174
5 28.350666
6 28.336444
7 28.272090
8 28.157367
9 27.848314
10 27.719004
11 27.500864
12 27.411972
13 27.410672
14 27.277892
15 27.275571
16 27.215466
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #73 of 87
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #73 of 87
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.416 0.988 0.957 +25.75 4.89 0 1 34.47/ 34.47
2 2 0.102 0.099 0.821 +21.93 3.93 9 1 30.03/ 30.03
3 3 0.748 0.505 0.810 +21.06 3.80 11 2 29.42/ 29.42
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.751325 1
2 21.926713 1
3 21.059644 2
$$
SET #7 of 32 TRIAL #74 of 87
----------------------------
Search Euler = 125.9 5.9 112.9, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4609
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2508 (4.77)
Highest Score (Z-score): 35.1078 (4.80)
Lowest Score (Z-score): -8.92411 (-4.44)
Finding symmetry equivalents...
Done
923 unique interpolated peaks in FTF
Storing points...
Done
923 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.347 0.983 0.022 35.2092 4.82
2 0.347 0.983 0.022 35.2047 4.82
3 0.283 0.691 0.996 32.1250 4.17
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.209165
2 35.204725
3 32.125012
4 30.736738
5 30.291258
6 30.276109
7 30.265802
8 29.718040
9 29.483946
10 29.459325
11 29.276272
12 28.957231
13 28.951375
14 28.514041
15 28.503251
16 28.431736
17 28.421431
18 28.185196
19 28.177077
20 28.131337
21 28.115738
22 28.112478
23 28.052827
24 27.815961
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #74 of 87
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #74 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.347 0.983 0.022 +25.96 4.82 0 2 35.20/ 35.21
2 3 0.283 0.691 0.996 +22.42 4.17 5 1 32.13/ 32.13
3 4 0.978 0.916 0.525 +22.01 3.88 14 1 30.74/ 30.74
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.955225 2
2 22.424501 1
3 22.014184 1
$$
SET #7 of 32 TRIAL #75 of 87
----------------------------
Search Euler = 112.0 33.5 120.4, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.023
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9769 (4.48)
Highest Score (Z-score): 29.2825 (3.86)
Lowest Score (Z-score): -6.81735 (-4.19)
Finding symmetry equivalents...
Done
1176 unique interpolated peaks in FTF
Storing points...
Done
1176 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 135 sites over 67.5% of top
135 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.882 0.403 0.806 29.3439 3.88
2 0.147 0.839 0.053 29.1454 3.83
3 0.147 0.839 0.053 29.1038 3.82
#SITES = 135: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.343852
2 29.145428
3 29.103770
4 28.631154
5 28.546186
6 28.232562
7 28.184090
8 28.071796
9 28.062174
10 28.036721
11 27.907274
12 27.278440
13 27.039631
14 27.027072
15 27.021644
16 26.996197
17 26.770568
18 26.624196
19 26.615535
20 26.583980
21 26.562735
22 26.558753
23 26.556267
24 26.530948
25 26.527777
26 26.511586
27 26.483330
28 26.454715
29 26.453177
30 26.440903
31 26.438233
32 26.401071
33 26.399968
34 26.390537
35 26.389898
36 26.344889
37 26.289834
38 26.210108
39 26.205558
40 26.203089
41 26.130575
42 26.104508
43 26.026225
44 25.984616
45 25.983084
46 25.899491
47 25.830078
48 25.776320
49 25.745121
50 25.741589
51 25.735210
52 25.712940
53 25.673300
54 25.640856
55 25.633900
56 25.631202
57 25.612902
58 25.606808
59 25.553230
60 25.530807
61 25.518350
62 25.437998
63 25.422926
64 25.380597
65 25.247185
66 25.154326
67 25.151598
68 25.113346
69 25.108344
70 25.067772
71 25.057287
72 25.043627
73 25.039707
74 25.030757
75 24.978882
76 24.974874
77 24.940309
78 24.937792
79 24.906764
80 24.901183
81 24.864990
82 24.844790
83 24.810972
84 24.806546
85 24.761711
86 24.740125
87 24.708584
88 24.648352
89 24.587211
90 24.575253
91 24.566625
92 24.533246
93 24.493672
94 24.481652
95 24.479978
96 24.431127
97 24.391343
98 24.390663
99 24.339400
100 24.306016
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #75 of 87
0% 100%
|==| DONE
Top 135 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #75 of 87
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 64 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.147 0.839 0.053 +22.00 3.83 0 2 29.15/ 29.15
2 1 0.882 0.403 0.806 +20.44 3.88 9 2 29.34/ 29.34
3 4 0.884 0.715 0.374 +20.29 3.72 11 1 28.63/ 28.63
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.999446 2
2 20.439707 2
3 20.285815 1
$$
SET #7 of 32 TRIAL #76 of 87
----------------------------
Search Euler = 82.7 115.8 315.7, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5481
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9573 (4.62)
Highest Score (Z-score): 34.111 (4.79)
Lowest Score (Z-score): -8.25868 (-4.38)
Finding symmetry equivalents...
Done
1117 unique interpolated peaks in FTF
Storing points...
Done
1117 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.422 0.995 0.968 34.1454 4.80
2 0.757 0.518 0.822 31.6353 4.26
3 0.757 0.518 0.823 31.6074 4.25
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.145413
2 31.635303
3 31.607395
4 29.786548
5 29.779377
6 29.550611
7 29.516331
8 29.331358
9 28.924391
10 28.909012
11 28.539338
12 28.267093
13 28.223945
14 28.057526
15 27.787719
16 27.734389
17 27.552625
18 27.537018
19 27.532795
20 27.504756
21 26.988610
22 26.982150
23 26.954159
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #76 of 87
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #76 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.422 0.995 0.968 +25.10 4.80 0 1 34.15/ 34.15
2 3 0.757 0.518 0.823 +23.05 4.25 11 2 31.61/ 31.64
3 4 0.292 0.438 0.040 +22.04 3.86 11 4 29.79/ 29.79
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.096780 1
2 23.045367 2
3 22.036810 4
$$
SET #7 of 32 TRIAL #77 of 87
----------------------------
Search Euler = 78.5 59.8 336.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4844
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1715 (4.59)
Highest Score (Z-score): 32.7068 (4.48)
Lowest Score (Z-score): -6.17711 (-4.00)
Finding symmetry equivalents...
Done
1064 unique interpolated peaks in FTF
Storing points...
Done
1064 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.226 0.504 0.089 32.9863 4.54
2 0.218 0.493 0.084 32.5343 4.44
3 0.151 0.096 0.010 32.1569 4.36
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.986317
2 32.534275
3 32.156893
4 30.180040
5 30.175888
6 29.671991
7 29.643582
8 29.628776
9 29.611064
10 28.800930
11 28.708992
12 28.546069
13 28.484688
14 28.379365
15 28.201103
16 27.928340
17 27.921730
18 27.801643
19 27.779467
20 27.771066
21 27.761235
22 27.745518
23 27.726218
24 27.637469
25 27.636802
26 27.565779
27 27.562916
28 27.506453
29 27.374462
30 27.290847
31 27.277732
32 27.256356
33 27.235463
34 27.225813
35 27.194712
36 27.163382
37 27.090019
38 27.081860
39 26.863609
40 26.847939
41 26.841820
42 26.828421
43 26.813063
44 26.764132
45 26.758702
46 26.758086
47 26.734140
48 26.607765
49 26.478871
50 26.428029
51 26.393120
52 26.304477
53 26.287038
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #77 of 87
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #77 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.151 0.096 0.010 +23.69 4.36 0 1 32.16/ 32.16
2 1 0.226 0.504 0.089 +23.48 4.54 8 2 32.99/ 32.99
3 9 0.177 0.462 0.076 +21.81 3.80 7 2 29.61/ 29.61
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.688235 1
2 23.483306 2
3 21.809399 2
$$
SET #7 of 32 TRIAL #78 of 87
----------------------------
Search Euler = 241.5 175.7 106.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9805
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9314 (5.01)
Highest Score (Z-score): 31.9933 (4.20)
Lowest Score (Z-score): -9.53804 (-4.09)
Finding symmetry equivalents...
Done
1021 unique interpolated peaks in FTF
Storing points...
Done
1021 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.187 0.828 0.075 32.1496 4.23
2 0.186 0.828 0.075 32.1380 4.23
3 0.693 0.833 0.090 31.7464 4.15
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.149551
2 32.138036
3 31.746357
4 31.677351
5 31.658341
6 29.377382
7 29.356205
8 29.238612
9 28.484944
10 28.139848
11 28.116450
12 28.030656
13 28.019292
14 27.855042
15 27.789277
16 27.763394
17 27.401458
18 27.390714
19 27.305989
20 27.301208
21 27.292719
22 27.282898
23 27.273235
24 27.175161
25 27.089838
26 27.082189
27 27.072138
28 27.065100
29 27.045118
30 27.006227
31 26.763785
32 26.748616
33 26.668386
34 26.612036
35 26.562239
36 26.532090
37 26.497442
38 26.492148
39 26.463994
40 26.416273
41 26.373261
42 26.321681
43 26.321467
44 26.291485
45 26.222076
46 26.185069
47 26.167768
48 26.161710
49 26.158423
50 26.142539
51 26.053398
52 26.032861
53 26.001496
54 25.963012
55 25.916533
56 25.869017
57 25.838113
58 25.815150
59 25.646307
60 25.562356
61 25.512188
62 25.454740
63 25.444659
64 25.443697
65 25.437110
66 25.428657
67 25.422246
68 25.410260
69 25.397324
70 25.357238
71 25.314891
72 25.260842
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #78 of 87
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #78 of 87
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.196 0.823 0.067 +21.18 4.14 0 3 31.66/ 32.15
2 8 0.776 0.610 0.018 +20.64 3.65 7 1 29.24/ 29.24
3 3 0.693 0.833 0.090 +20.55 4.15 10 2 31.75/ 31.75
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.184551 3
2 20.640965 1
3 20.547976 2
$$
SET #7 of 32 TRIAL #79 of 87
----------------------------
Search Euler = 92.3 75.4 316.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5626
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0132 (4.62)
Highest Score (Z-score): 35.7346 (5.13)
Lowest Score (Z-score): -9.65862 (-4.69)
Finding symmetry equivalents...
Done
1098 unique interpolated peaks in FTF
Storing points...
Done
1098 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.447 0.052 0.976 35.8416 5.15
2 0.657 0.863 0.368 33.1390 4.57
3 0.669 0.874 0.369 32.5695 4.45
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.841598
2 33.138984
3 32.569545
4 31.345820
5 31.331859
6 30.128461
7 30.126384
8 29.244611
9 29.212598
10 29.085844
11 29.081110
12 28.979825
13 28.963479
14 28.721508
15 28.589918
16 28.553631
17 28.370596
18 28.325199
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #79 of 87
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #79 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.447 0.052 0.976 +25.58 5.15 0 1 35.84/ 35.84
2 2 0.657 0.863 0.368 +24.36 4.57 13 2 33.14/ 33.14
3 4 0.153 0.848 0.379 +22.73 4.18 13 2 31.35/ 31.35
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.583639 1
2 24.356235 2
3 22.734473 2
$$
SET #7 of 32 TRIAL #80 of 87
----------------------------
Search Euler = 73.9 76.6 334.7, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1071
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2483 (4.64)
Highest Score (Z-score): 28.9694 (3.82)
Lowest Score (Z-score): -11.4015 (-4.89)
Finding symmetry equivalents...
Done
955 unique interpolated peaks in FTF
Storing points...
Done
955 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 116 sites over 67.5% of top
116 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.376 0.127 0.542 29.1729 3.87
2 0.324 0.632 0.038 28.9742 3.82
3 0.705 0.961 0.929 28.8619 3.80
#SITES = 116: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.172905
2 28.974151
3 28.861893
4 28.852360
5 28.851039
6 28.841709
7 28.824277
8 28.824094
9 28.796842
10 28.498205
11 28.337072
12 28.253314
13 27.966935
14 27.506380
15 27.480681
16 27.196592
17 27.142767
18 27.134885
19 26.887730
20 26.874664
21 26.806980
22 26.778323
23 26.766273
24 26.762173
25 26.676326
26 26.648109
27 26.639367
28 26.224850
29 26.156861
30 26.141127
31 26.134639
32 26.127194
33 25.988675
34 25.966363
35 25.917487
36 25.885946
37 25.857949
38 25.857052
39 25.733796
40 25.672343
41 25.670534
42 25.627991
43 25.336568
44 25.329261
45 25.312537
46 25.278669
47 25.008013
48 24.930435
49 24.912836
50 24.909737
51 24.886508
52 24.872861
53 24.802813
54 24.800766
55 24.791148
56 24.789001
57 24.778089
58 24.766422
59 24.744817
60 24.727480
61 24.723496
62 24.712883
63 24.690643
64 24.666085
65 24.625058
66 24.579402
67 24.468657
68 24.466121
69 24.453804
70 24.452771
71 24.381718
72 24.174865
73 24.171679
74 24.135525
75 24.117409
76 24.096727
77 24.088912
78 24.076161
79 24.073424
80 24.043692
81 24.004670
82 23.971797
83 23.971521
84 23.967494
85 23.850425
86 23.831297
87 23.830699
88 23.807108
89 23.788309
90 23.786897
91 23.775041
92 23.737185
93 23.732877
94 23.700299
95 23.662035
96 23.652383
97 23.643940
98 23.642860
99 23.632606
100 23.620594
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #80 of 87
0% 100%
|==| DONE
Top 116 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #80 of 87
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.324 0.632 0.038 +20.50 3.82 0 1 28.97/ 28.97
2 1 0.376 0.127 0.542 +20.32 3.87 15 1 29.17/ 29.17
3 4 0.705 0.961 0.928 +20.23 3.80 9 2 28.85/ 28.86
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.501960 1
2 20.323377 1
3 20.231133 2
$$
SET #7 of 32 TRIAL #81 of 87
----------------------------
Search Euler = 134.7 12.3 97.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0507
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.373 (4.82)
Highest Score (Z-score): 33.0884 (4.51)
Lowest Score (Z-score): -8.32523 (-4.09)
Finding symmetry equivalents...
Done
898 unique interpolated peaks in FTF
Storing points...
Done
898 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.345 0.968 0.012 33.1254 4.51
2 0.291 0.695 0.993 31.1573 4.11
3 0.075 0.494 0.011 30.4011 3.95
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.125392
2 31.157307
3 30.401055
4 30.089779
5 30.033806
6 30.014358
7 29.943511
8 29.922755
9 29.487962
10 29.412477
11 29.377359
12 29.340134
13 29.318141
14 28.944966
15 28.888988
16 28.839473
17 28.684971
18 28.590031
19 28.524392
20 28.332770
21 28.305220
22 28.099845
23 28.092945
24 27.804841
25 27.760965
26 27.547109
27 27.536847
28 27.524259
29 27.453336
30 27.448429
31 27.428316
32 27.417212
33 27.245820
34 27.244539
35 27.228935
36 27.181741
37 27.168768
38 27.167463
39 27.143148
40 27.124087
41 27.089734
42 26.957736
43 26.946232
44 26.812737
45 26.678180
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #81 of 87
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #81 of 87
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.345 0.968 0.012 +23.67 4.51 0 1 33.13/ 33.13
2 3 0.075 0.494 0.011 +22.47 3.95 9 2 30.40/ 30.40
3 2 0.291 0.695 0.993 +21.78 4.11 5 1 31.16/ 31.16
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.674600 1
2 22.472431 2
3 21.784538 1
$$
SET #7 of 32 TRIAL #82 of 87
----------------------------
Search Euler = 275.8 107.9 113.5, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3025
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9308 (4.48)
Highest Score (Z-score): 30.5832 (4.17)
Lowest Score (Z-score): -8.28061 (-4.52)
Finding symmetry equivalents...
Done
929 unique interpolated peaks in FTF
Storing points...
Done
929 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.226 0.120 0.990 30.6706 4.19
2 0.226 0.120 0.990 30.6647 4.19
3 0.874 0.726 0.126 29.8562 4.01
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.670573
2 30.664678
3 29.856236
4 29.102960
5 28.950744
6 28.040478
7 27.640148
8 27.619950
9 27.497471
10 27.397969
11 27.390478
12 27.379315
13 27.373483
14 27.269133
15 26.998343
16 26.945030
17 26.495490
18 26.456702
19 26.266586
20 26.262449
21 26.176524
22 26.040794
23 25.920298
24 25.909702
25 25.886799
26 25.600015
27 25.568444
28 25.556922
29 25.540683
30 25.442582
31 25.440145
32 25.292638
33 25.201117
34 25.192324
35 25.192131
36 25.187420
37 25.177999
38 25.140265
39 25.034064
40 24.978083
41 24.944693
42 24.908183
43 24.899795
44 24.892383
45 24.728794
46 24.678771
47 24.669682
48 24.659995
49 24.591262
50 24.588181
51 24.586529
52 24.583176
53 24.582713
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #82 of 87
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #82 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.226 0.120 0.990 +21.58 4.19 0 2 30.66/ 30.67
2 3 0.874 0.726 0.126 +21.26 4.01 10 1 29.86/ 29.86
3 7 0.628 0.261 0.015 +20.23 3.51 7 2 27.64/ 27.64
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.578607 2
2 21.260276 1
3 20.234546 2
$$
SET #7 of 32 TRIAL #83 of 87
----------------------------
Search Euler = 60.1 176.1 284.7, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.57
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7913 (5.06)
Highest Score (Z-score): 35.4463 (4.87)
Lowest Score (Z-score): -11.438 (-4.39)
Finding symmetry equivalents...
Done
1011 unique interpolated peaks in FTF
Storing points...
Done
1011 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.192 0.833 0.081 35.5090 4.88
2 0.688 0.836 0.086 35.0266 4.79
3 0.688 0.836 0.085 35.0103 4.79
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.509050
2 35.026563
3 35.010267
4 32.002983
5 29.766594
6 29.756572
7 29.027272
8 28.978080
9 28.917192
10 28.824320
11 28.496190
12 28.277195
13 28.272049
14 28.193250
15 28.143269
16 27.769346
17 27.671967
18 27.660254
19 27.599607
20 27.592521
21 27.516787
22 27.506033
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #83 of 87
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #83 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.192 0.833 0.081 +23.91 4.88 0 1 35.51/ 35.51
2 3 0.688 0.836 0.085 +23.27 4.79 10 2 35.01/ 35.03
3 4 0.783 0.609 0.020 +23.13 4.19 7 1 32.00/ 32.00
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.911578 1
2 23.270530 2
3 23.129880 1
$$
SET #7 of 32 TRIAL #84 of 87
----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1758
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1815 (4.89)
Highest Score (Z-score): 33.3741 (4.54)
Lowest Score (Z-score): -11.7714 (-4.70)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.191 0.998 0.950 33.4541 4.56
2 0.841 0.913 0.523 33.2461 4.51
3 0.840 0.913 0.523 33.2141 4.51
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.454115
2 33.246054
3 33.214135
4 29.633796
5 29.574016
6 29.350703
7 29.333733
8 29.286324
9 29.229721
10 29.171169
11 29.121921
12 28.974194
13 28.968600
14 28.907215
15 28.893364
16 28.886744
17 28.757861
18 28.570598
19 28.511668
20 28.400191
21 28.153456
22 28.144945
23 28.139290
24 28.136003
25 28.103302
26 27.997491
27 27.957023
28 27.952215
29 27.910663
30 27.883492
31 27.619111
32 27.597824
33 27.511357
34 27.432234
35 27.422264
36 27.341623
37 27.311550
38 27.231458
39 27.225659
40 27.202739
41 27.202432
42 27.183397
43 27.091071
44 26.981973
45 26.962635
46 26.936995
47 26.855512
48 26.760665
49 26.739551
50 26.733340
51 26.565146
52 26.493621
53 26.481406
54 26.344334
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #84 of 87
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #84 of 87
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.840 0.913 0.523 +23.25 4.51 0 2 33.21/ 33.25
2 1 0.191 0.998 0.950 +22.39 4.56 12 1 33.45/ 33.45
3 5 0.591 0.048 0.178 +20.71 3.76 12 3 29.57/ 29.63
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.249693 2
2 22.393844 1
3 20.708635 3
$$
SET #7 of 32 TRIAL #85 of 87
----------------------------
Search Euler = 115.7 28.3 114.6, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1447
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4113 (4.53)
Highest Score (Z-score): 29.714 (4.04)
Lowest Score (Z-score): -7.67428 (-4.22)
Finding symmetry equivalents...
Done
1096 unique interpolated peaks in FTF
Storing points...
Done
1096 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 119 sites over 67.5% of top
119 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.885 0.410 0.806 29.7224 4.04
2 0.346 0.956 0.955 29.1299 3.91
3 0.346 0.956 0.954 29.1262 3.91
#SITES = 119: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.722392
2 29.129882
3 29.126224
4 28.891277
5 28.885974
6 28.637732
7 28.299731
8 28.101164
9 28.032778
10 27.209268
11 27.195637
12 27.192186
13 27.131042
14 27.039814
15 27.005459
16 26.709216
17 26.659085
18 26.587522
19 26.583574
20 26.573043
21 26.564779
22 26.525740
23 26.222055
24 26.151881
25 26.125608
26 26.010295
27 25.970731
28 25.896728
29 25.890912
30 25.880535
31 25.880475
32 25.875004
33 25.871383
34 25.868862
35 25.850239
36 25.839288
37 25.833269
38 25.746048
39 25.735846
40 25.717262
41 25.638164
42 25.637285
43 25.566336
44 25.549566
45 25.545249
46 25.541292
47 25.539944
48 25.539065
49 25.495679
50 25.467183
51 25.440937
52 25.407752
53 25.365545
54 25.347790
55 25.332770
56 25.321647
57 25.253586
58 25.162390
59 25.119726
60 25.105030
61 25.015325
62 24.995933
63 24.961874
64 24.942479
65 24.939871
66 24.908734
67 24.901874
68 24.862717
69 24.839887
70 24.816112
71 24.802893
72 24.780224
73 24.776332
74 24.773177
75 24.695142
76 24.690248
77 24.677923
78 24.621337
79 24.603050
80 24.600944
81 24.542180
82 24.478139
83 24.472709
84 24.469184
85 24.445988
86 24.428625
87 24.368757
88 24.357285
89 24.340640
90 24.337893
91 24.328838
92 24.324601
93 24.285876
94 24.275339
95 24.247767
96 24.241046
97 24.195445
98 24.153813
99 24.142156
100 24.141087
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #85 of 87
0% 100%
|==| DONE
Top 119 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #85 of 87
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.885 0.410 0.806 +20.68 4.04 0 1 29.72/ 29.72
2 3 0.346 0.956 0.954 +20.58 3.91 10 2 29.13/ 29.13
3 9 0.960 0.341 0.590 +19.94 3.67 6 2 28.03/ 28.10
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.677960 1
2 20.581986 2
3 19.943634 2
$$
SET #7 of 32 TRIAL #86 of 87
----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4957
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8303 (5.07)
Highest Score (Z-score): 34.403 (4.65)
Lowest Score (Z-score): -12.3295 (-4.57)
Finding symmetry equivalents...
Done
988 unique interpolated peaks in FTF
Storing points...
Done
988 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.694 0.845 0.086 34.5985 4.69
2 0.693 0.844 0.086 34.5884 4.69
3 0.186 0.826 0.085 33.9404 4.56
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.598496
2 34.588369
3 33.940390
4 33.905967
5 33.884513
6 33.803632
7 33.208453
8 31.040314
9 30.641450
10 30.206111
11 29.055221
12 28.939590
13 28.924146
14 28.798777
15 28.780894
16 28.646982
17 28.633267
18 28.179774
19 28.159368
20 28.036641
21 28.004189
22 27.983378
23 27.822064
24 27.810033
25 27.791458
26 27.754680
27 27.707013
28 27.677741
29 27.622552
30 27.613010
31 27.387380
32 27.371274
33 27.353274
34 27.272426
35 27.185752
36 27.073167
37 27.003359
38 26.940555
39 26.926133
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #86 of 87
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #86 of 87
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.774 0.608 0.016 +23.92 4.41 0 1 33.21/ 33.21
2 1 0.694 0.845 0.086 +23.18 4.69 6 3 34.60/ 34.60
3 3 0.186 0.826 0.085 +21.94 4.56 7 3 33.94/ 33.94
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.923870 1
2 23.177657 3
3 21.938867 3
$$
SET #7 of 32 TRIAL #87 of 87
----------------------------
Search Euler = 70.9 110.6 325.1, Ensemble = autoMR
ANNOTATION: RFZ=3.7 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 301.8 10.1 110.5 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.63072
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0757
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2305 (4.62)
Highest Score (Z-score): 32.0166 (4.50)
Lowest Score (Z-score): -7.76916 (-4.11)
Finding symmetry equivalents...
Done
856 unique interpolated peaks in FTF
Storing points...
Done
856 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.408 0.973 0.950 32.1159 4.52
2 0.814 0.934 0.517 31.3604 4.35
3 0.818 0.379 0.108 28.7348 3.79
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.115940
2 31.360441
3 28.734837
4 28.339624
5 28.224999
6 28.076382
7 27.869756
8 27.466611
9 27.190068
10 27.141522
11 27.094484
12 27.055426
13 26.926260
14 26.908096
15 26.879095
16 26.453772
17 26.414907
18 26.099576
19 26.052277
20 26.040448
21 25.767030
22 25.727703
23 25.643667
24 25.525220
25 25.513029
26 25.400248
27 25.354538
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #7 of 32 TRIAL #87 of 87
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #7 of 32 TRIAL #87 of 87
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.408 0.973 0.950 +22.89 4.52 0 1 32.12/ 32.12
2 2 0.814 0.934 0.517 +22.88 4.35 15 1 31.36/ 31.36
3 3 0.818 0.379 0.108 +19.74 3.79 8 1 28.73/ 28.73
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.893011 1
2 22.881482 1
3 19.740008 1
$$
-----------------------------
TRANSLATION FUNCTION #8 OF 32
-----------------------------
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Set #8: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
This TF set has 103 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 267.4 74.6 315.5 autoMR
2 274.2 74.3 315.1 autoMR
3 91.9 110.2 136.6 autoMR
4 269.9 71.6 319.6 autoMR
5 90.9 107.3 140.7 autoMR
6 94.8 110.2 145.0 autoMR
7 275.8 81.8 135.6 autoMR
8 100.4 66.8 131.8 autoMR
9 268.2 66.7 321.1 autoMR
10 276.4 74.1 138.1 autoMR
11 272.3 113.4 140.5 autoMR
12 275.2 74.5 129.5 autoMR
13 260.8 111.9 318.6 autoMR
14 95.0 115.3 146.2 autoMR
15 91.0 40.4 141.4 autoMR
16 96.8 110.9 135.7 autoMR
17 82.8 32.2 142.7 autoMR
18 276.4 112.6 149.9 autoMR
19 96.5 32.6 131.4 autoMR
20 272.3 15.5 138.8 autoMR
21 278.4 89.9 140.6 autoMR
22 291.4 10.5 120.2 autoMR
23 60.4 114.7 331.2 autoMR
24 55.6 115.3 332.2 autoMR
25 97.8 63.4 136.4 autoMR
26 92.1 28.0 137.0 autoMR
27 93.9 112.4 150.1 autoMR
28 252.1 7.5 154.0 autoMR
29 61.3 109.5 332.1 autoMR
30 273.0 114.5 130.3 autoMR
31 89.9 104.7 127.6 autoMR
32 87.3 80.5 137.5 autoMR
33 270.3 80.5 307.3 autoMR
34 319.7 14.8 102.0 autoMR
35 275.7 92.4 145.2 autoMR
36 294.5 14.5 120.8 autoMR
37 97.7 63.1 128.5 autoMR
38 58.8 106.4 336.1 autoMR
39 97.3 48.6 139.4 autoMR
40 61.1 111.8 327.0 autoMR
41 89.5 73.6 138.8 autoMR
42 94.8 54.4 140.2 autoMR
43 84.3 24.9 141.2 autoMR
44 260.4 71.5 327.7 autoMR
45 89.0 67.2 321.7 autoMR
46 90.0 144.1 318.0 autoMR
47 207.7 8.6 192.8 autoMR
48 271.3 112.3 150.4 autoMR
49 279.1 65.1 134.1 autoMR
50 327.3 8.7 82.4 autoMR
51 323.3 23.0 105.6 autoMR
52 273.4 117.3 125.9 autoMR
53 240.6 85.6 356.7 autoMR
54 273.0 94.9 319.6 autoMR
55 112.5 95.8 174.0 autoMR
56 262.7 84.4 312.9 autoMR
57 74.3 167.2 301.8 autoMR
58 245.4 84.2 354.4 autoMR
59 192.8 2.4 46.8 autoMR
60 84.0 171.3 300.2 autoMR
61 164.1 177.3 30.7 autoMR
62 236.1 89.9 354.6 autoMR
63 52.4 166.1 281.8 autoMR
64 118.0 90.7 173.1 autoMR
65 179.1 7.3 217.5 autoMR
66 296.6 4.1 103.0 autoMR
67 246.6 81.3 349.9 autoMR
68 96.8 166.4 322.3 autoMR
69 88.2 102.8 314.3 autoMR
70 43.5 171.0 266.1 autoMR
71 103.1 167.1 323.4 autoMR
72 96.6 140.6 323.3 autoMR
73 93.9 69.4 316.4 autoMR
74 242.5 80.3 357.0 autoMR
75 243.2 12.3 169.2 autoMR
76 56.0 113.0 337.5 autoMR
77 345.0 2.4 63.7 autoMR
78 84.9 105.3 309.5 autoMR
79 99.4 71.7 125.2 autoMR
80 123.9 174.7 346.6 autoMR
81 235.8 87.0 359.1 autoMR
82 82.3 111.1 317.5 autoMR
83 83.2 103.5 315.2 autoMR
84 48.5 165.0 283.1 autoMR
85 276.7 112.6 124.3 autoMR
86 55.3 104.2 341.7 autoMR
87 90.1 140.9 313.8 autoMR
88 243.7 86.6 349.2 autoMR
89 78.0 68.7 332.1 autoMR
90 249.8 82.3 342.8 autoMR
91 89.2 97.2 314.7 autoMR
92 26.1 163.2 267.1 autoMR
93 264.7 65.3 327.5 autoMR
94 39.0 168.2 277.5 autoMR
95 138.5 7.9 258.9 autoMR
96 273.4 110.7 118.2 autoMR
97 90.6 107.5 123.3 autoMR
98 75.9 72.0 336.5 autoMR
99 83.5 67.0 329.8 autoMR
100 43.0 171.8 260.3 autoMR
101 271.4 109.1 129.7 autoMR
102 229.7 176.2 100.1 autoMR
103 268.0 95.8 320.8 autoMR
SET #8 of 32 TRIAL #1 of 103
----------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9628
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8005 (4.73)
Highest Score (Z-score): 37.6223 (4.40)
Lowest Score (Z-score): -1.89904 (-3.95)
Finding symmetry equivalents...
Done
1020 unique interpolated peaks in FTF
Storing points...
Done
1020 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.739 0.024 0.447 37.8351 4.45
2 0.828 0.945 0.562 37.2231 4.32
3 0.061 0.926 0.564 35.3880 3.93
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.835069
2 37.223095
3 35.387988
4 35.373903
5 35.247876
6 35.223550
7 35.055444
8 35.048837
9 34.862692
10 34.289615
11 34.278053
12 33.734418
13 33.732290
14 33.412316
15 33.312360
16 33.041005
17 33.030124
18 33.000848
19 32.990813
20 32.632832
21 32.573868
22 32.498844
23 32.433245
24 32.420698
25 32.418865
26 32.391229
27 32.260506
28 32.242355
29 32.035171
30 32.022659
31 31.798279
32 31.760982
33 31.576936
34 31.557175
35 31.431944
36 31.415066
37 31.391991
38 31.383564
39 31.333968
40 31.329508
41 31.310326
42 31.288120
43 31.213624
44 31.191340
45 31.130401
46 31.124653
47 31.077195
48 31.029394
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #1 of 103
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #1 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.739 0.024 0.447 +29.07 4.45 0 1 37.84/ 37.84
2 2 0.828 0.945 0.562 +28.55 4.32 4 1 37.22/ 37.22
3 4 0.061 0.925 0.564 +26.18 3.93 8 2 35.37/ 35.39
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.069599 1
2 28.546777 1
3 26.181554 2
$$
SET #8 of 32 TRIAL #2 of 103
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9525
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.0781 (4.73)
Highest Score (Z-score): 39.4984 (4.74)
Lowest Score (Z-score): -2.59667 (-4.16)
Finding symmetry equivalents...
Done
995 unique interpolated peaks in FTF
Storing points...
Done
995 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.838 0.946 0.561 39.6363 4.77
2 0.732 0.014 0.450 38.9180 4.62
3 0.731 0.013 0.450 38.9113 4.61
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.636349
2 38.917959
3 38.911314
4 38.142932
5 38.116255
6 37.828127
7 35.637176
8 34.816852
9 34.813092
10 34.615629
11 34.440986
12 34.428923
13 33.975977
14 33.086753
15 33.037985
16 32.793063
17 32.621783
18 32.580951
19 32.574878
20 32.559549
21 32.457998
22 32.355413
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #2 of 103
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #2 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.838 0.946 0.561 +30.87 4.77 0 1 39.64/ 39.64
2 3 0.731 0.013 0.450 +29.53 4.61 4 3 38.91/ 38.92
3 5 0.059 0.913 0.572 +28.57 4.45 5 2 38.12/ 38.14
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.868125 1
2 29.529358 3
3 28.572747 2
$$
SET #8 of 32 TRIAL #3 of 103
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1797
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.3868 (4.85)
Highest Score (Z-score): 37.0762 (4.27)
Lowest Score (Z-score): -2.42285 (-3.88)
Finding symmetry equivalents...
Done
890 unique interpolated peaks in FTF
Storing points...
Done
890 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.743 0.027 0.571 37.2003 4.30
2 0.743 0.027 0.571 37.1892 4.29
3 0.754 0.043 0.566 36.5429 4.16
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.200251
2 37.189246
3 36.542871
4 36.268667
5 35.742070
6 35.600685
7 35.294294
8 34.561509
9 34.434963
10 33.976980
11 33.632669
12 33.620359
13 33.504626
14 32.622890
15 32.594141
16 32.513343
17 32.513001
18 32.369391
19 32.239502
20 32.203026
21 32.164146
22 32.040007
23 32.020108
24 32.016334
25 32.010623
26 31.926678
27 31.913560
28 31.907371
29 31.900846
30 31.810780
31 31.808460
32 31.808383
33 31.783291
34 31.778336
35 31.760359
36 31.742061
37 31.715338
38 31.605388
39 31.588771
40 31.552767
41 31.476378
42 31.437386
43 31.419608
44 31.379276
45 31.373205
46 31.261202
47 31.254134
48 31.212071
49 31.176526
50 31.125621
51 31.104089
52 30.945125
53 30.905287
54 30.830925
55 30.795110
56 30.764212
57 30.759241
58 30.719983
59 30.636312
60 30.611466
61 30.606598
62 30.561214
63 30.444164
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #3 of 103
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #3 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.044 0.350 0.893 +27.04 3.97 0 1 35.60/ 35.60
2 1 0.743 0.027 0.571 +26.65 4.30 9 3 37.20/ 37.20
3 5 0.014 0.995 0.608 +26.38 3.99 9 1 35.74/ 35.74
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.040692 1
2 26.649076 3
3 26.379619 1
$$
SET #8 of 32 TRIAL #4 of 103
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.027
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6461 (4.73)
Highest Score (Z-score): 38.7236 (4.67)
Lowest Score (Z-score): -1.59501 (-3.86)
Finding symmetry equivalents...
Done
1047 unique interpolated peaks in FTF
Storing points...
Done
1047 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.833 0.944 0.560 38.8268 4.69
2 0.340 0.339 0.642 36.2109 4.14
3 0.340 0.339 0.642 36.1952 4.13
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.826773
2 36.210860
3 36.195153
4 36.122054
5 36.114678
6 35.196384
7 35.145573
8 35.144501
9 34.511778
10 34.220198
11 34.210612
12 33.246793
13 32.973238
14 32.945376
15 32.647978
16 32.623031
17 32.539303
18 32.325453
19 32.290834
20 32.096895
21 32.070599
22 31.993114
23 31.766940
24 31.743722
25 31.730659
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #4 of 103
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #4 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.833 0.944 0.560 +30.02 4.69 0 1 38.83/ 38.83
2 5 0.732 0.017 0.448 +27.00 4.12 4 1 36.11/ 36.11
3 3 0.340 0.339 0.642 +26.90 4.13 9 2 36.20/ 36.21
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.015780 1
2 26.995058 1
3 26.897726 2
$$
SET #8 of 32 TRIAL #5 of 103
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9474
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8689 (4.74)
Highest Score (Z-score): 36.1748 (4.29)
Lowest Score (Z-score): -2.37426 (-3.85)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.743 0.034 0.563 36.2844 4.31
2 0.753 0.046 0.566 35.8799 4.22
3 0.012 0.993 0.608 35.0647 4.05
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.284393
2 35.879881
3 35.064710
4 35.052305
5 34.295790
6 33.666178
7 33.410268
8 33.405004
9 33.157403
10 33.074973
11 32.451570
12 32.417420
13 32.413969
14 31.895217
15 31.868489
16 31.794566
17 31.788602
18 31.757640
19 31.715098
20 31.591698
21 31.546939
22 31.533389
23 31.399137
24 31.365552
25 31.357941
26 31.250673
27 31.213409
28 31.209800
29 31.201055
30 31.116144
31 31.107477
32 31.076049
33 31.067977
34 31.059938
35 31.015901
36 31.014573
37 30.965185
38 30.925556
39 30.913745
40 30.833088
41 30.817031
42 30.797712
43 30.756854
44 30.695304
45 30.623294
46 30.474370
47 30.468977
48 30.468384
49 30.420588
50 30.356546
51 30.329150
52 30.235088
53 30.216070
54 30.161982
55 30.160023
56 30.068291
57 30.028293
58 29.985178
59 29.804642
60 29.676489
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #5 of 103
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #5 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.743 0.034 0.563 +26.21 4.31 0 2 36.28/ 36.28
2 3 0.012 0.993 0.608 +25.51 4.05 6 2 35.06/ 35.06
3 6 0.465 0.044 0.541 +24.04 3.76 6 1 33.67/ 33.67
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.205745 2
2 25.513604 2
3 24.044407 1
$$
SET #8 of 32 TRIAL #6 of 103
----------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0152
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.8139 (4.69)
Highest Score (Z-score): 35.8576 (4.27)
Lowest Score (Z-score): -2.77962 (-3.96)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.740 0.028 0.570 35.9513 4.29
2 0.038 0.353 0.906 34.6549 4.02
3 0.038 0.353 0.906 34.6526 4.02
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.951319
2 34.654944
3 34.652569
4 33.093124
5 32.862715
6 32.688254
7 32.687568
8 32.683200
9 32.438797
10 32.401591
11 32.269085
12 32.251631
13 32.243627
14 32.218352
15 32.018388
16 31.950264
17 31.795811
18 31.759508
19 31.626237
20 31.606420
21 31.563214
22 31.539957
23 31.229006
24 31.219986
25 31.161673
26 31.140155
27 31.046800
28 30.925533
29 30.916990
30 30.801294
31 30.735581
32 30.602704
33 30.476349
34 30.451109
35 30.448743
36 30.434761
37 30.434743
38 30.432859
39 30.404855
40 30.394965
41 30.215082
42 30.020526
43 30.002779
44 29.934401
45 29.926708
46 29.902099
47 29.860939
48 29.860713
49 29.757816
50 29.756982
51 29.733638
52 29.677768
53 29.676409
54 29.647526
55 29.644439
56 29.629631
57 29.605451
58 29.555242
59 29.554344
60 29.480370
61 29.457175
62 29.434075
63 29.431169
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #6 of 103
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #6 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.740 0.028 0.570 +26.25 4.29 0 1 35.95/ 35.95
2 2 0.038 0.353 0.906 +25.96 4.02 9 2 34.65/ 34.65
3 6 0.690 0.825 0.490 +23.91 3.60 4 1 32.69/ 32.69
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.253256 1
2 25.960516 2
3 23.910971 1
$$
SET #8 of 32 TRIAL #7 of 103
----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2361
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7102 (4.88)
Highest Score (Z-score): 40.2273 (5.23)
Lowest Score (Z-score): -4.634 (-3.97)
Finding symmetry equivalents...
Done
1037 unique interpolated peaks in FTF
Storing points...
Done
1037 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 11 sites over 67.5% of top
11 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.165 0.018 0.459 40.4061 5.27
2 0.240 0.958 0.569 37.5839 4.69
3 0.241 0.958 0.569 37.5453 4.68
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.406130
2 37.583895
3 37.545275
4 35.680560
5 35.374726
6 35.288266
7 35.107314
8 33.961965
9 33.644990
10 33.321703
11 32.520138
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #7 of 103
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #7 of 103
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.165 0.018 0.459 +28.84 5.27 0 1 40.41/ 40.41
2 3 0.241 0.958 0.569 +27.92 4.68 4 2 37.55/ 37.58
3 4 0.213 0.882 0.140 +26.15 4.30 9 1 35.68/ 35.68
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.842316 1
2 27.919144 2
3 26.147392 1
$$
SET #8 of 32 TRIAL #8 of 103
----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2387
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4569 (4.64)
Highest Score (Z-score): 36.2107 (4.47)
Lowest Score (Z-score): -1.51345 (-3.66)
Finding symmetry equivalents...
Done
1124 unique interpolated peaks in FTF
Storing points...
Done
1124 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.237 0.023 0.819 36.3436 4.50
2 0.226 0.018 0.813 35.9372 4.41
3 0.423 0.578 0.591 34.8135 4.17
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.343591
2 35.937208
3 34.813486
4 34.780304
5 34.601919
6 34.571106
7 34.201361
8 33.591743
9 33.574835
10 33.546839
11 33.508771
12 32.454820
13 32.354682
14 32.193913
15 32.142331
16 32.091786
17 32.019857
18 31.715849
19 31.697682
20 31.582413
21 31.434860
22 31.434272
23 31.409667
24 31.394088
25 31.327322
26 31.318806
27 31.307538
28 31.283284
29 31.259534
30 31.178335
31 31.119989
32 30.909587
33 30.899422
34 30.892090
35 30.871522
36 30.871064
37 30.862545
38 30.849018
39 30.839947
40 30.802248
41 30.786091
42 30.769871
43 30.753591
44 30.650164
45 30.634143
46 30.570839
47 30.552473
48 30.535048
49 30.534775
50 30.495012
51 30.416872
52 30.374163
53 30.274584
54 30.091956
55 29.717800
56 29.695502
57 29.685902
58 29.666989
59 29.625059
60 29.622507
61 29.595605
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #8 of 103
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #8 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.237 0.023 0.819 +26.69 4.50 0 2 36.34/ 36.34
2 7 0.047 0.894 0.466 +25.44 4.04 9 1 34.20/ 34.20
3 3 0.423 0.578 0.591 +25.33 4.17 12 2 34.81/ 34.81
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.693752 2
2 25.440644 1
3 25.332303 2
$$
SET #8 of 32 TRIAL #9 of 103
----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6573
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6922 (4.79)
Highest Score (Z-score): 36.2993 (4.51)
Lowest Score (Z-score): -2.74893 (-3.64)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.835 0.943 0.561 36.5493 4.56
2 0.835 0.943 0.561 36.5057 4.55
3 0.346 0.350 0.646 35.1582 4.27
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.549306
2 36.505695
3 35.158187
4 35.121954
5 34.615178
6 33.961932
7 33.728199
8 33.724221
9 33.516749
10 33.490248
11 33.095610
12 32.499271
13 32.242214
14 32.241217
15 32.013646
16 31.756138
17 31.457706
18 31.344888
19 31.232197
20 31.206854
21 31.194252
22 31.074792
23 30.919409
24 30.889006
25 30.837251
26 30.512979
27 30.481915
28 30.461260
29 30.448506
30 30.392399
31 30.103588
32 30.080510
33 30.076172
34 30.075860
35 29.959309
36 29.956668
37 29.935134
38 29.928819
39 29.866584
40 29.859391
41 29.749432
42 29.667721
43 29.534464
44 29.515438
45 29.510809
46 29.494697
47 29.492644
48 29.486889
49 29.454717
50 29.451007
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #9 of 103
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #9 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.835 0.943 0.561 +27.21 4.56 0 2 36.55/ 36.55
2 4 0.346 0.350 0.645 +25.98 4.26 9 2 35.12/ 35.16
3 5 0.402 0.946 0.045 +25.21 4.16 16 2 34.62/ 34.62
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.208672 2
2 25.977663 2
3 25.209957 2
$$
SET #8 of 32 TRIAL #10 of 103
-----------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2876
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4984 (4.85)
Highest Score (Z-score): 40.4822 (5.36)
Lowest Score (Z-score): -6.21477 (-4.27)
Finding symmetry equivalents...
Done
1002 unique interpolated peaks in FTF
Storing points...
Done
1002 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.161 0.010 0.465 40.6814 5.40
2 0.160 0.010 0.465 40.6723 5.40
3 0.245 0.960 0.572 36.9780 4.64
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.681357
2 40.672253
3 36.977985
4 34.595702
5 34.584597
6 34.556308
7 34.158609
8 34.152757
9 33.991089
10 33.764170
11 33.576633
12 33.508424
13 33.098604
14 32.838874
15 32.565703
16 32.455770
17 32.410656
18 32.370815
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #10 of 103
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #10 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.160 0.010 0.465 +28.72 5.40 0 2 40.67/ 40.68
2 3 0.245 0.960 0.572 +26.97 4.64 4 1 36.98/ 36.98
3 7 0.965 0.964 0.556 +25.83 4.06 5 2 34.16/ 34.16
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.719363 2
2 26.967704 1
3 25.834386 2
$$
SET #8 of 32 TRIAL #11 of 103
-----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8683
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1146 (5.23)
Highest Score (Z-score): 35.5383 (4.29)
Lowest Score (Z-score): -5.5293 (-3.57)
Finding symmetry equivalents...
Done
921 unique interpolated peaks in FTF
Storing points...
Done
921 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.809 0.099 0.598 35.7860 4.34
2 0.808 0.099 0.598 35.7572 4.33
3 0.317 0.646 0.015 35.2427 4.23
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.786027
2 35.757182
3 35.242727
4 34.742161
5 33.869128
6 33.820762
7 33.348095
8 33.310522
9 33.101386
10 33.073431
11 33.054786
12 32.774229
13 32.731824
14 32.614799
15 32.433352
16 32.429709
17 32.408941
18 32.407868
19 32.379768
20 32.371096
21 32.034803
22 31.917714
23 31.905617
24 31.465457
25 31.421477
26 31.418349
27 31.383992
28 31.324013
29 31.144169
30 30.840851
31 30.833288
32 30.554333
33 30.454168
34 30.373687
35 30.191345
36 30.173574
37 30.140605
38 30.137244
39 30.119928
40 30.053609
41 30.017044
42 30.005001
43 30.004246
44 29.996276
45 29.794636
46 29.693229
47 29.639421
48 29.603292
49 29.569418
50 29.431101
51 29.416004
52 29.414840
53 29.333278
54 29.290637
55 29.268255
56 29.255052
57 29.234281
58 29.171864
59 29.112707
60 29.094445
61 29.074808
62 29.070542
63 29.017743
64 29.011556
65 28.980478
66 28.955641
67 28.931765
68 28.926329
69 28.806119
70 28.675825
71 28.606599
72 28.600004
73 28.572569
74 28.545156
75 28.539265
76 28.535635
77 28.505918
78 28.500653
79 28.491063
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #11 of 103
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #11 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.808 0.099 0.598 +26.18 4.33 0 2 35.76/ 35.79
2 3 0.317 0.646 0.015 +24.81 4.23 13 1 35.24/ 35.24
3 6 0.838 0.708 0.885 +23.90 3.96 13 1 33.82/ 33.82
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.175454 2
2 24.806448 1
3 23.897911 1
$$
SET #8 of 32 TRIAL #12 of 103
-----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2422
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5787 (4.80)
Highest Score (Z-score): 39.3543 (5.17)
Lowest Score (Z-score): -3.86172 (-3.85)
Finding symmetry equivalents...
Done
1098 unique interpolated peaks in FTF
Storing points...
Done
1098 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.147 0.000 0.456 39.5812 5.21
2 0.195 0.860 0.152 34.8157 4.22
3 0.194 0.860 0.152 34.7896 4.21
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.581225
2 34.815714
3 34.789580
4 34.730725
5 33.975823
6 33.952548
7 33.809207
8 33.779861
9 32.677896
10 32.657877
11 32.469581
12 32.443515
13 32.224013
14 32.198118
15 32.088024
16 31.849699
17 31.809449
18 31.614417
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #12 of 103
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #12 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.147 0.000 0.456 +27.62 5.21 0 1 39.58/ 39.58
2 2 0.195 0.860 0.152 +25.39 4.22 8 2 34.82/ 34.82
3 4 0.238 0.952 0.567 +24.76 4.20 4 1 34.73/ 34.73
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.623780 1
2 25.393762 2
3 24.755819 1
$$
SET #8 of 32 TRIAL #13 of 103
-----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7615
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4579 (4.69)
Highest Score (Z-score): 41.7178 (5.81)
Lowest Score (Z-score): -6.03314 (-4.37)
Finding symmetry equivalents...
Done
1047 unique interpolated peaks in FTF
Storing points...
Done
1047 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.689 0.916 0.981 42.1094 5.90
2 0.689 0.916 0.981 42.0629 5.89
3 0.880 0.362 0.093 35.9456 4.58
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 42.109391
2 42.062943
3 35.945615
4 34.610821
5 33.644137
6 33.157240
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #13 of 103
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #13 of 103
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.689 0.916 0.981 +32.87 5.89 0 2 42.06/ 42.11
2 3 0.880 0.362 0.093 +27.05 4.58 8 1 35.95/ 35.95
3 4 0.895 0.611 0.151 +25.46 4.30 11 1 34.61/ 34.61
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.866223 2
2 27.053692 1
3 25.459784 1
$$
SET #8 of 32 TRIAL #14 of 103
-----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3764
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3273 (4.71)
Highest Score (Z-score): 33.5682 (4.08)
Lowest Score (Z-score): -3.56332 (-3.80)
Finding symmetry equivalents...
Done
893 unique interpolated peaks in FTF
Storing points...
Done
893 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.741 0.027 0.576 33.7224 4.12
2 0.035 0.354 0.902 33.6340 4.10
3 0.242 0.858 0.384 31.9139 3.73
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.722369
2 33.634041
3 31.913899
4 31.891621
5 31.710413
6 31.558801
7 31.556402
8 31.489743
9 31.379729
10 31.285553
11 31.279592
12 30.898444
13 30.834393
14 30.784486
15 30.654768
16 30.553436
17 30.498562
18 30.491770
19 30.336172
20 30.287150
21 30.281008
22 29.990345
23 29.983793
24 29.947001
25 29.943130
26 29.918590
27 29.770440
28 29.766940
29 29.724095
30 29.622649
31 29.621480
32 29.453446
33 29.437264
34 29.185505
35 29.172397
36 29.064637
37 28.946668
38 28.941499
39 28.921169
40 28.881977
41 28.858755
42 28.842419
43 28.810454
44 28.793768
45 28.784194
46 28.776757
47 28.766765
48 28.725911
49 28.612758
50 28.595068
51 28.572540
52 28.498980
53 28.465142
54 28.451818
55 28.439222
56 28.380748
57 28.360416
58 28.323917
59 28.323019
60 28.301427
61 28.237335
62 28.212344
63 28.144084
64 28.130990
65 28.009182
66 27.912953
67 27.899989
68 27.893913
69 27.791345
70 27.762827
71 27.729367
72 27.719429
73 27.695355
74 27.693872
75 27.649655
76 27.645263
77 27.636756
78 27.522063
79 27.511232
80 27.506485
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #14 of 103
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #14 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.035 0.354 0.902 +25.09 4.10 0 1 33.63/ 33.63
2 1 0.741 0.027 0.576 +24.38 4.12 9 1 33.72/ 33.72
3 9 0.031 0.181 0.155 +22.79 3.62 8 1 31.38/ 31.38
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.088273 1
2 24.384227 1
3 22.787889 1
$$
SET #8 of 32 TRIAL #15 of 103
-----------------------------
Search Euler = 91.0 40.4 141.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8742
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1616 (4.55)
Highest Score (Z-score): 34.1989 (4.41)
Lowest Score (Z-score): -5.32185 (-4.29)
Finding symmetry equivalents...
Done
994 unique interpolated peaks in FTF
Storing points...
Done
994 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.619 0.044 0.043 34.3097 4.43
2 0.620 0.045 0.043 34.2935 4.43
3 0.344 0.900 0.922 32.3308 4.00
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.309742
2 34.293468
3 32.330844
4 32.326444
5 31.765566
6 31.764572
7 31.247457
8 31.145700
9 31.123711
10 31.060574
11 31.046754
12 31.040914
13 30.698921
14 30.495584
15 30.482104
16 30.422521
17 30.420925
18 30.362144
19 30.225503
20 30.202777
21 30.190680
22 30.188906
23 29.950288
24 29.928287
25 29.681750
26 29.594605
27 29.562660
28 29.538555
29 29.365837
30 29.354947
31 29.331859
32 29.266091
33 29.151642
34 29.058543
35 29.024107
36 29.016271
37 29.016263
38 29.011676
39 28.837512
40 28.596128
41 28.578325
42 28.565134
43 28.548756
44 28.545631
45 28.528893
46 28.477712
47 28.333633
48 28.327541
49 28.300189
50 28.291238
51 28.183889
52 28.091008
53 27.984005
54 27.959313
55 27.938631
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #15 of 103
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #15 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.619 0.044 0.043 +25.57 4.43 0 2 34.31/ 34.31
2 6 0.145 0.645 0.948 +23.72 3.87 9 3 31.76/ 31.77
3 4 0.344 0.901 0.923 +23.66 4.00 5 2 32.33/ 32.33
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.565258 2
2 23.724631 3
3 23.658076 2
$$
SET #8 of 32 TRIAL #16 of 103
-----------------------------
Search Euler = 96.8 110.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6239
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1335 (4.81)
Highest Score (Z-score): 35.9958 (4.55)
Lowest Score (Z-score): -4.81735 (-3.94)
Finding symmetry equivalents...
Done
912 unique interpolated peaks in FTF
Storing points...
Done
912 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.625 0.095 0.035 36.1081 4.57
2 0.624 0.095 0.034 36.0763 4.56
3 0.741 0.012 0.576 35.0023 4.34
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.108072
2 36.076251
3 35.002277
4 34.999615
5 34.543188
6 33.663437
7 32.936868
8 32.520144
9 32.253737
10 31.581663
11 31.562994
12 31.377684
13 31.262777
14 31.262640
15 31.006742
16 30.935594
17 30.879918
18 30.867245
19 30.675296
20 30.663278
21 30.455726
22 30.454686
23 30.142748
24 29.978477
25 29.868307
26 29.748767
27 29.675289
28 29.672156
29 29.648554
30 29.216038
31 29.166734
32 29.150277
33 29.148191
34 29.129064
35 29.128717
36 29.115107
37 29.111343
38 29.098528
39 29.063739
40 29.016035
41 29.007141
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #16 of 103
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #16 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.740 0.011 0.576 +25.63 4.34 0 2 35.00/ 35.00
2 2 0.624 0.095 0.034 +25.27 4.56 13 2 36.08/ 36.11
3 5 0.599 0.082 0.007 +24.73 4.25 12 1 34.54/ 34.54
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.628390 2
2 25.266904 2
3 24.731158 1
$$
SET #8 of 32 TRIAL #17 of 103
-----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6469
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.821 (4.73)
Highest Score (Z-score): 34.5321 (4.38)
Lowest Score (Z-score): -5.44921 (-4.08)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.589 0.290 0.030 34.6870 4.42
2 0.632 0.052 0.042 34.6819 4.41
3 0.590 0.290 0.031 34.6796 4.41
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.687027
2 34.681858
3 34.679611
4 34.669729
5 34.171198
6 33.784782
7 33.195292
8 33.032123
9 32.893233
10 32.885508
11 32.402215
12 31.580102
13 31.557663
14 30.738570
15 30.714114
16 30.698841
17 30.681447
18 30.517060
19 30.343445
20 30.116312
21 30.079383
22 29.838199
23 29.689234
24 29.537150
25 29.531717
26 29.437211
27 28.847297
28 28.828520
29 28.814510
30 28.726052
31 28.704616
32 28.531257
33 28.481631
34 28.373235
35 28.362806
36 28.337548
37 28.334334
38 28.332674
39 28.309395
40 28.295815
41 28.286520
42 28.282340
43 28.259329
44 28.257713
45 28.256895
46 28.186694
47 28.074593
48 28.056559
49 28.039514
50 28.026297
51 28.006057
52 28.003026
53 28.000107
54 27.919828
55 27.915608
56 27.911625
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #17 of 103
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #17 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.589 0.290 0.030 +25.85 4.42 0 2 34.69/ 34.69
2 6 0.586 0.047 0.581 +25.07 4.22 12 2 33.78/ 33.78
3 2 0.632 0.052 0.042 +25.06 4.41 6 2 34.68/ 34.68
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.847348 2
2 25.069920 2
3 25.057473 2
$$
SET #8 of 32 TRIAL #18 of 103
-----------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.341
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7514 (5.15)
Highest Score (Z-score): 35.5529 (4.43)
Lowest Score (Z-score): -6.79783 (-3.79)
Finding symmetry equivalents...
Done
975 unique interpolated peaks in FTF
Storing points...
Done
975 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.165 0.203 0.384 35.7407 4.46
2 0.180 0.062 0.460 34.4653 4.21
3 0.179 0.061 0.460 34.4525 4.21
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.740705
2 34.465328
3 34.452534
4 33.217649
5 32.188972
6 31.420962
7 31.388600
8 31.272026
9 31.229066
10 31.199142
11 31.161289
12 31.155210
13 31.146992
14 31.067216
15 31.034256
16 30.980682
17 30.946507
18 30.762814
19 30.743429
20 30.723752
21 30.527701
22 30.494601
23 30.479092
24 30.425311
25 30.399395
26 30.390482
27 30.345548
28 30.344761
29 30.157483
30 29.969566
31 29.950678
32 29.796715
33 29.787598
34 29.771910
35 29.751567
36 29.652496
37 29.587446
38 29.582008
39 29.489155
40 29.459486
41 29.372961
42 29.372822
43 29.366415
44 29.328236
45 29.320417
46 29.309633
47 29.302033
48 29.285944
49 29.190840
50 29.147810
51 29.126395
52 29.126343
53 29.124146
54 29.058349
55 29.044147
56 29.023435
57 28.978079
58 28.975334
59 28.973513
60 28.849307
61 28.825936
62 28.690644
63 28.546425
64 28.546257
65 28.543885
66 28.542903
67 28.534642
68 28.533051
69 28.512032
70 28.456326
71 28.406368
72 28.392941
73 28.389921
74 28.385925
75 28.333211
76 28.302535
77 28.298396
78 28.295738
79 28.294434
80 28.282792
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #18 of 103
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #18 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.165 0.203 0.384 +24.16 4.46 0 1 35.74/ 35.74
2 4 0.031 0.309 0.144 +23.73 3.97 8 1 33.22/ 33.22
3 3 0.179 0.061 0.460 +22.64 4.21 4 2 34.45/ 34.47
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.161158 1
2 23.727677 1
3 22.641137 2
$$
SET #8 of 32 TRIAL #19 of 103
-----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2073
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9675 (4.67)
Highest Score (Z-score): 34.9798 (4.50)
Lowest Score (Z-score): -7.4232 (-4.58)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.999 0.181 0.503 35.1745 4.54
2 0.000 0.182 0.503 35.1415 4.53
3 0.989 0.169 0.498 34.7241 4.44
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.174453
2 35.141495
3 34.724126
4 33.730338
5 31.867775
6 31.752757
7 31.735948
8 31.704713
9 31.695049
10 31.600524
11 31.591628
12 31.554523
13 31.397852
14 31.050074
15 30.823197
16 30.810716
17 30.804930
18 30.803780
19 30.800337
20 30.613491
21 30.520185
22 29.942448
23 29.931689
24 29.901872
25 29.876900
26 29.842716
27 29.827613
28 29.400525
29 29.340083
30 29.303173
31 29.013296
32 28.851401
33 28.823577
34 28.804706
35 28.788777
36 28.788081
37 28.768746
38 28.725221
39 28.689820
40 28.501357
41 28.365262
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #19 of 103
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #19 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.000 0.182 0.503 +25.54 4.53 0 3 35.14/ 35.17
2 4 0.230 0.111 0.483 +23.68 4.23 6 1 33.73/ 33.73
3 11 0.576 0.040 0.575 +23.58 3.77 8 2 31.59/ 31.60
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.539477 3
2 23.680604 1
3 23.580914 2
$$
SET #8 of 32 TRIAL #20 of 103
-----------------------------
Search Euler = 272.3 15.5 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7962
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5113 (4.79)
Highest Score (Z-score): 34.9192 (4.47)
Lowest Score (Z-score): -9.4487 (-4.80)
Finding symmetry equivalents...
Done
1007 unique interpolated peaks in FTF
Storing points...
Done
1007 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.151 0.100 0.487 35.1159 4.51
2 0.151 0.100 0.487 35.1142 4.51
3 0.811 0.010 0.064 34.9086 4.47
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.115939
2 35.114191
3 34.908583
4 33.253640
5 33.160998
6 32.970341
7 32.790101
8 32.525359
9 32.505390
10 32.313853
11 32.261103
12 32.161386
13 30.882756
14 30.870631
15 30.862863
16 30.855862
17 30.855652
18 30.844612
19 30.818964
20 30.708560
21 30.595109
22 30.581671
23 30.518555
24 30.450919
25 30.393310
26 30.255197
27 29.660217
28 29.657734
29 29.562161
30 29.546693
31 29.218214
32 28.675684
33 28.664936
34 28.516483
35 28.515341
36 28.495003
37 28.451287
38 28.447871
39 28.125070
40 28.096799
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #20 of 103
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #20 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.151 0.100 0.487 +24.72 4.51 0 2 35.12/ 35.12
2 3 0.811 0.010 0.064 +24.62 4.47 12 1 34.91/ 34.91
3 6 0.561 0.139 0.682 +24.40 4.06 9 1 32.97/ 32.97
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.724062 2
2 24.623472 1
3 24.401629 1
$$
SET #8 of 32 TRIAL #21 of 103
-----------------------------
Search Euler = 278.4 89.9 140.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.716
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.036 (5.01)
Highest Score (Z-score): 38.5347 (5.09)
Lowest Score (Z-score): -6.97093 (-3.99)
Finding symmetry equivalents...
Done
1037 unique interpolated peaks in FTF
Storing points...
Done
1037 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.187 0.045 0.463 38.6860 5.12
2 0.386 0.031 0.447 36.0925 4.60
3 0.386 0.031 0.446 36.0804 4.60
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.685954
2 36.092508
3 36.080417
4 35.873311
5 35.658530
6 35.317227
7 35.227540
8 35.200249
9 35.087462
10 33.813494
11 33.779259
12 33.650161
13 33.282982
14 33.257224
15 33.227805
16 33.221177
17 32.271959
18 32.261726
19 31.797772
20 31.375598
21 31.362463
22 31.357733
23 31.231624
24 30.928941
25 30.830178
26 30.820654
27 30.646529
28 30.632190
29 30.461971
30 30.365800
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #21 of 103
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #21 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.187 0.045 0.463 +27.97 5.12 0 1 38.69/ 38.69
2 9 0.978 0.982 0.543 +27.29 4.40 5 1 35.09/ 35.09
3 4 0.242 0.972 0.566 +26.39 4.56 4 2 35.87/ 35.87
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.971717 1
2 27.291161 1
3 26.385851 2
$$
SET #8 of 32 TRIAL #22 of 103
-----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5674
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8277 (4.82)
Highest Score (Z-score): 36.9729 (4.80)
Lowest Score (Z-score): -8.56171 (-4.64)
Finding symmetry equivalents...
Done
1022 unique interpolated peaks in FTF
Storing points...
Done
1022 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.151 0.099 0.485 37.0922 4.83
2 0.808 0.013 0.058 36.9128 4.79
3 0.808 0.012 0.058 36.9056 4.79
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.092180
2 36.912751
3 36.905638
4 34.435374
5 34.395443
6 33.640330
7 32.964102
8 32.668892
9 32.514315
10 31.771909
11 31.760721
12 31.748737
13 31.742676
14 31.090557
15 30.692170
16 30.549771
17 30.532952
18 30.434813
19 30.428577
20 30.154671
21 30.139416
22 30.093389
23 30.088845
24 30.075191
25 30.055780
26 29.764751
27 29.738451
28 29.733785
29 29.691120
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #22 of 103
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #22 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.151 0.099 0.485 +26.95 4.83 0 1 37.09/ 37.09
2 3 0.808 0.012 0.058 +25.95 4.79 12 2 36.91/ 36.91
3 6 0.397 0.094 0.491 +24.04 4.11 5 3 33.64/ 34.44
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.948420 1
2 25.954885 2
3 24.039275 3
$$
SET #8 of 32 TRIAL #23 of 103
-----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5467
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0648 (4.76)
Highest Score (Z-score): 31.8699 (3.95)
Lowest Score (Z-score): -6.7559 (-4.16)
Finding symmetry equivalents...
Done
889 unique interpolated peaks in FTF
Storing points...
Done
889 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 95 sites over 67.5% of top
95 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.646 0.473 0.115 31.9355 3.96
2 0.789 0.208 0.688 31.2921 3.83
3 0.886 0.417 0.146 31.2400 3.81
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.935546
2 31.292148
3 31.240018
4 30.583038
5 30.566740
6 30.563092
7 30.227843
8 29.505622
9 29.466659
10 29.441030
11 29.324322
12 29.296005
13 29.293032
14 29.282446
15 29.072803
16 28.945708
17 28.887258
18 28.861409
19 28.662304
20 28.591875
21 28.590729
22 28.362778
23 28.258911
24 28.170975
25 28.106879
26 28.011371
27 27.989826
28 27.981717
29 27.965429
30 27.931365
31 27.918452
32 27.903903
33 27.891384
34 27.868102
35 27.862829
36 27.782400
37 27.777321
38 27.768130
39 27.761752
40 27.752174
41 27.747278
42 27.740808
43 27.710808
44 27.670514
45 27.668873
46 27.426129
47 27.339092
48 27.333357
49 27.209849
50 27.178282
51 27.151743
52 27.135919
53 27.117399
54 27.102399
55 27.097212
56 27.074544
57 27.015825
58 26.870012
59 26.852474
60 26.774256
61 26.746869
62 26.734796
63 26.734460
64 26.634906
65 26.614029
66 26.582601
67 26.512304
68 26.504778
69 26.498804
70 26.496866
71 26.491273
72 26.487001
73 26.477519
74 26.461616
75 26.451117
76 26.444909
77 26.437876
78 26.405407
79 26.381935
80 26.352665
81 26.290026
82 26.275024
83 26.189654
84 26.104897
85 26.100328
86 26.094938
87 26.089979
88 26.059433
89 26.053430
90 25.976068
91 25.974779
92 25.970637
93 25.949657
94 25.909321
95 25.824589
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #23 of 103
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #23 of 103
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.646 0.473 0.115 +23.64 3.96 0 1 31.94/ 31.94
2 3 0.886 0.417 0.146 +23.37 3.81 6 1 31.24/ 31.24
3 2 0.789 0.208 0.688 +22.47 3.83 13 1 31.29/ 31.29
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.637259 1
2 23.371102 1
3 22.474891 1
$$
SET #8 of 32 TRIAL #24 of 103
-----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.376
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6796 (4.79)
Highest Score (Z-score): 32.2147 (4.08)
Lowest Score (Z-score): -7.45936 (-4.21)
Finding symmetry equivalents...
Done
937 unique interpolated peaks in FTF
Storing points...
Done
937 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.887 0.409 0.143 32.3692 4.11
2 0.793 0.199 0.687 31.0349 3.83
3 0.391 0.853 0.909 30.5203 3.73
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.369215
2 31.034941
3 30.520310
4 30.510357
5 30.327884
6 29.944435
7 29.215434
8 28.895957
9 28.889498
10 28.870419
11 28.831618
12 28.809365
13 28.794417
14 28.791208
15 28.744408
16 28.692406
17 28.682965
18 28.668539
19 28.665571
20 28.573429
21 28.445727
22 28.246474
23 28.221422
24 28.074474
25 27.984564
26 27.975074
27 27.965423
28 27.921064
29 27.672719
30 27.494655
31 27.479064
32 27.286829
33 27.269166
34 27.243332
35 27.240981
36 27.230310
37 27.185218
38 27.136834
39 27.119169
40 27.035745
41 27.031300
42 26.898794
43 26.795346
44 26.742461
45 26.731941
46 26.720825
47 26.704909
48 26.636781
49 26.628093
50 26.575250
51 26.571864
52 26.564846
53 26.532176
54 26.521808
55 26.502538
56 26.487768
57 26.485605
58 26.483758
59 26.468047
60 26.446028
61 26.386779
62 26.376750
63 26.354853
64 26.273358
65 26.273091
66 26.270291
67 26.261951
68 26.231279
69 26.220367
70 26.215468
71 26.172052
72 26.140083
73 26.054768
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #24 of 103
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #24 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.887 0.409 0.143 +24.48 4.11 0 1 32.37/ 32.37
2 2 0.793 0.199 0.687 +22.35 3.83 12 1 31.03/ 31.03
3 6 0.644 0.471 0.115 +21.59 3.61 6 1 29.94/ 29.94
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.475096 1
2 22.349335 1
3 21.586354 1
$$
SET #8 of 32 TRIAL #25 of 103
-----------------------------
Search Euler = 97.8 63.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6958
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3311 (4.56)
Highest Score (Z-score): 34.6078 (4.44)
Lowest Score (Z-score): -4.93055 (-4.22)
Finding symmetry equivalents...
Done
1183 unique interpolated peaks in FTF
Storing points...
Done
1183 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.233 0.037 0.824 34.7698 4.48
2 0.418 0.580 0.594 32.3358 3.95
3 0.418 0.580 0.594 32.3215 3.94
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.769794
2 32.335773
3 32.321548
4 32.018726
5 31.758305
6 31.757828
7 31.712414
8 31.709699
9 31.565910
10 31.555880
11 31.364871
12 31.044397
13 31.027144
14 30.933117
15 30.921743
16 30.849133
17 30.831575
18 30.388930
19 29.828728
20 29.718443
21 29.648124
22 29.598533
23 29.517767
24 29.514528
25 29.497050
26 29.450399
27 29.410035
28 29.403342
29 29.376205
30 29.357005
31 29.270419
32 29.224383
33 29.222542
34 29.218290
35 29.211593
36 29.161275
37 29.081182
38 29.057434
39 29.049793
40 29.042630
41 29.011725
42 28.834171
43 28.808018
44 28.722005
45 28.712804
46 28.544177
47 28.531379
48 28.525417
49 28.457148
50 28.435882
51 28.404371
52 28.365740
53 28.353442
54 28.240410
55 28.227554
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #25 of 103
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #25 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.233 0.037 0.824 +25.01 4.48 0 1 34.77/ 34.77
2 5 0.044 0.897 0.474 +23.29 3.82 9 1 31.76/ 31.76
3 3 0.418 0.580 0.594 +23.28 3.94 13 2 32.32/ 32.34
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.012211 1
2 23.289118 1
3 23.275121 2
$$
SET #8 of 32 TRIAL #26 of 103
-----------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4453
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4405 (4.78)
Highest Score (Z-score): 34.447 (4.39)
Lowest Score (Z-score): -9.17004 (-4.73)
Finding symmetry equivalents...
Done
904 unique interpolated peaks in FTF
Storing points...
Done
904 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.224 0.105 0.479 34.6491 4.43
2 0.225 0.106 0.480 34.6253 4.43
3 0.770 0.144 0.479 34.2843 4.36
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.649138
2 34.625296
3 34.284270
4 34.273488
5 33.541979
6 33.514293
7 33.285200
8 33.229805
9 33.208791
10 33.204441
11 32.598444
12 32.496389
13 32.469358
14 31.782218
15 31.781813
16 30.786497
17 30.204418
18 30.195282
19 30.181296
20 29.693188
21 29.668582
22 29.646520
23 29.575553
24 29.346052
25 29.311560
26 29.274477
27 29.127430
28 29.127394
29 29.015653
30 29.011502
31 28.956304
32 28.935109
33 28.926158
34 28.920668
35 28.910681
36 28.888310
37 28.852671
38 28.730005
39 28.706911
40 28.634562
41 28.588922
42 28.560475
43 28.530308
44 28.523119
45 28.471594
46 28.462933
47 28.409257
48 28.390460
49 28.333039
50 28.255835
51 28.197209
52 28.134574
53 28.116212
54 27.852147
55 27.788586
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #26 of 103
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #26 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.771 0.145 0.479 +25.12 4.36 0 2 34.27/ 34.28
2 5 0.576 0.039 0.580 +25.04 4.20 5 2 33.54/ 33.54
3 7 0.584 0.292 0.033 +24.48 4.15 14 1 33.29/ 33.29
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.115622 2
2 25.041506 2
3 24.484895 1
$$
SET #8 of 32 TRIAL #27 of 103
-----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0611
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6749 (4.68)
Highest Score (Z-score): 31.4951 (3.80)
Lowest Score (Z-score): -5.48468 (-4.09)
Finding symmetry equivalents...
Done
875 unique interpolated peaks in FTF
Storing points...
Done
875 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 124 sites over 67.5% of top
124 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.743 0.034 0.574 31.6471 3.84
2 0.742 0.033 0.574 31.6413 3.83
3 0.242 0.858 0.380 30.9932 3.70
#SITES = 124: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.647148
2 31.641292
3 30.993179
4 30.490974
5 30.482250
6 30.010560
7 29.911396
8 29.882926
9 29.849828
10 29.786263
11 29.636807
12 29.622342
13 29.578845
14 29.577444
15 29.563910
16 29.560178
17 29.422465
18 29.386811
19 29.361321
20 29.125476
21 28.923245
22 28.781592
23 28.713554
24 28.687615
25 28.666364
26 28.615594
27 28.567579
28 28.544034
29 28.517083
30 28.516880
31 28.505216
32 28.198308
33 28.168806
34 28.168055
35 28.065010
36 28.058094
37 28.033015
38 28.028708
39 28.026623
40 27.866682
41 27.843495
42 27.823099
43 27.782606
44 27.765172
45 27.759463
46 27.758720
47 27.747404
48 27.706477
49 27.675937
50 27.662272
51 27.657500
52 27.567961
53 27.558489
54 27.542522
55 27.535302
56 27.527197
57 27.504944
58 27.334309
59 27.271279
60 27.261716
61 27.086444
62 27.073052
63 27.044019
64 26.984617
65 26.959117
66 26.956913
67 26.933106
68 26.924586
69 26.789226
70 26.749527
71 26.718861
72 26.700815
73 26.692407
74 26.692208
75 26.673760
76 26.622996
77 26.601864
78 26.590040
79 26.578567
80 26.575220
81 26.548148
82 26.497875
83 26.479347
84 26.469128
85 26.452424
86 26.415558
87 26.388828
88 26.354605
89 26.343811
90 26.310720
91 26.299830
92 26.289112
93 26.267440
94 26.248932
95 26.238418
96 26.236767
97 26.217324
98 26.191837
99 26.191742
100 26.189921
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #27 of 103
0% 100%
|==| DONE
Top 124 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #27 of 103
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 69 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.742 0.033 0.574 +22.30 3.83 0 2 31.64/ 31.65
2 4 0.253 0.310 0.982 +21.47 3.59 13 2 30.49/ 30.49
3 17 0.696 0.833 0.494 +21.01 3.36 4 1 29.42/ 29.42
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.299100 2
2 21.473041 2
3 21.007626 1
$$
SET #8 of 32 TRIAL #28 of 103
-----------------------------
Search Euler = 252.1 7.5 154.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0129
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9526 (4.89)
Highest Score (Z-score): 37.5174 (5.02)
Lowest Score (Z-score): -9.59892 (-4.61)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.141 0.098 0.481 37.8251 5.08
2 0.141 0.098 0.481 37.7740 5.07
3 0.808 0.015 0.063 35.5621 4.62
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.825090
2 37.774048
3 35.562076
4 35.554855
5 33.406209
6 33.366319
7 32.080215
8 31.534776
9 31.532975
10 31.332003
11 31.331732
12 31.258928
13 30.891879
14 30.850488
15 30.298056
16 30.154187
17 30.142996
18 29.979466
19 29.878600
20 29.836276
21 29.801929
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #28 of 103
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #28 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.141 0.098 0.481 +27.17 5.07 0 2 37.77/ 37.83
2 4 0.807 0.015 0.062 +25.87 4.62 12 2 35.55/ 35.56
3 6 0.609 0.081 0.485 +23.90 4.17 10 2 33.37/ 33.41
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.170222 2
2 25.867398 2
3 23.902973 2
$$
SET #8 of 32 TRIAL #29 of 103
-----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6116
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7056 (4.79)
Highest Score (Z-score): 32.1216 (4.05)
Lowest Score (Z-score): -6.45304 (-4.00)
Finding symmetry equivalents...
Done
939 unique interpolated peaks in FTF
Storing points...
Done
939 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.643 0.473 0.116 32.2850 4.09
2 0.222 0.432 0.519 30.7218 3.76
3 0.222 0.432 0.519 30.7181 3.76
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.284970
2 30.721771
3 30.718105
4 30.184903
5 29.873141
6 29.786397
7 29.580178
8 29.549278
9 29.371270
10 29.353389
11 29.239441
12 29.212337
13 28.827082
14 28.792437
15 28.753268
16 28.542184
17 28.439720
18 28.439194
19 28.426812
20 28.293392
21 28.107312
22 27.844254
23 27.842607
24 27.786412
25 27.785518
26 27.765754
27 27.754340
28 27.744434
29 27.724457
30 27.642460
31 27.630371
32 27.580061
33 27.579671
34 27.566125
35 27.563191
36 27.539392
37 27.535140
38 27.461384
39 27.454412
40 27.413670
41 27.358468
42 27.335212
43 27.327755
44 27.324424
45 27.309050
46 27.308021
47 27.303421
48 27.302491
49 27.268801
50 27.139456
51 26.902859
52 26.834183
53 26.806537
54 26.793176
55 26.790831
56 26.780578
57 26.775930
58 26.765819
59 26.761764
60 26.748786
61 26.730583
62 26.729019
63 26.728420
64 26.562964
65 26.426382
66 26.402521
67 26.387844
68 26.363177
69 26.312708
70 26.309090
71 26.289632
72 26.285795
73 26.276638
74 26.080564
75 26.060889
76 26.050333
77 26.044251
78 26.014993
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #29 of 103
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #29 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.643 0.473 0.116 +24.06 4.09 0 1 32.28/ 32.28
2 2 0.222 0.432 0.519 +21.73 3.76 15 2 30.72/ 30.72
3 5 0.777 0.199 0.690 +20.91 3.58 13 1 29.87/ 29.87
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.058440 1
2 21.732948 2
3 20.908978 1
$$
SET #8 of 32 TRIAL #30 of 103
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0377
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7242 (5.08)
Highest Score (Z-score): 36.8987 (4.76)
Lowest Score (Z-score): -8.14879 (-4.11)
Finding symmetry equivalents...
Done
884 unique interpolated peaks in FTF
Storing points...
Done
884 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.068 0.067 0.953 37.1996 4.82
2 0.696 0.144 0.496 34.1424 4.22
3 0.697 0.144 0.496 34.1323 4.22
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.199639
2 34.142392
3 34.132262
4 33.849768
5 33.830764
6 33.810358
7 33.388006
8 33.138501
9 32.114783
10 32.078953
11 32.074969
12 31.988444
13 31.970658
14 31.788903
15 31.732356
16 31.362113
17 31.359751
18 31.151818
19 30.883556
20 30.877120
21 30.737037
22 30.702744
23 30.662893
24 30.370771
25 30.367891
26 30.056874
27 29.914132
28 29.802881
29 29.800591
30 29.760909
31 29.646353
32 29.555772
33 29.262194
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #30 of 103
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #30 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.068 0.067 0.953 +24.72 4.82 0 1 37.20/ 37.20
2 3 0.697 0.144 0.496 +23.69 4.22 15 2 34.13/ 34.14
3 6 0.200 0.064 0.470 +23.14 4.15 14 4 33.81/ 33.85
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.721867 1
2 23.692929 2
3 23.144733 4
$$
SET #8 of 32 TRIAL #31 of 103
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7746
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4356 (4.87)
Highest Score (Z-score): 35.265 (4.48)
Lowest Score (Z-score): -5.88302 (-3.96)
Finding symmetry equivalents...
Done
938 unique interpolated peaks in FTF
Storing points...
Done
938 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.623 0.099 0.018 35.3429 4.49
2 0.635 0.108 0.021 34.9770 4.42
3 0.018 0.001 0.613 33.9913 4.22
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.342927
2 34.977007
3 33.991273
4 31.419240
5 31.413935
6 31.234118
7 31.104998
8 30.931657
9 30.902974
10 30.886516
11 30.858161
12 30.851356
13 30.722665
14 30.672383
15 30.636837
16 30.636023
17 30.418038
18 30.373375
19 30.281277
20 30.170310
21 29.977145
22 29.850598
23 29.790082
24 29.744417
25 29.695006
26 29.589246
27 29.575210
28 29.373730
29 29.168156
30 29.167208
31 29.135825
32 29.131290
33 29.087311
34 28.750297
35 28.734608
36 28.640324
37 28.633797
38 28.590626
39 28.493817
40 28.467824
41 28.463227
42 28.440174
43 28.436858
44 28.273150
45 28.250157
46 28.242093
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #31 of 103
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #31 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.635 0.108 0.021 +26.31 4.42 0 2 34.98/ 35.34
2 3 0.018 0.001 0.613 +24.81 4.22 15 1 33.99/ 33.99
3 5 0.266 0.395 0.881 +21.76 3.69 12 3 31.41/ 31.42
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.305479 2
2 24.805058 1
3 21.760543 3
$$
SET #8 of 32 TRIAL #32 of 103
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5277
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3918 (4.79)
Highest Score (Z-score): 35.9132 (4.70)
Lowest Score (Z-score): -5.64385 (-3.97)
Finding symmetry equivalents...
Done
1022 unique interpolated peaks in FTF
Storing points...
Done
1022 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.802 0.143 0.586 35.9932 4.71
2 0.801 0.143 0.586 35.9823 4.71
3 0.030 0.052 0.580 32.7939 4.05
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.993208
2 35.982342
3 32.793939
4 32.449805
5 32.137518
6 32.051692
7 32.032360
8 32.013466
9 31.890940
10 31.739810
11 31.386986
12 31.221749
13 31.200507
14 31.050094
15 31.049964
16 30.997899
17 30.474089
18 30.430325
19 30.429746
20 30.008827
21 29.961523
22 29.581736
23 29.539752
24 29.447917
25 29.180049
26 28.965039
27 28.955379
28 28.953176
29 28.930626
30 28.778392
31 28.751410
32 28.685080
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #32 of 103
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #32 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.802 0.143 0.586 +25.82 4.71 0 2 35.99/ 35.99
2 3 0.030 0.052 0.580 +24.54 4.05 6 1 32.79/ 32.79
3 5 0.838 0.839 0.917 +23.05 3.91 12 2 32.14/ 32.14
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.824659 2
2 24.540167 1
3 23.048693 2
$$
SET #8 of 32 TRIAL #33 of 103
-----------------------------
Search Euler = 270.3 80.5 307.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6244
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4276 (4.70)
Highest Score (Z-score): 34.4527 (4.47)
Lowest Score (Z-score): -6.63098 (-4.27)
Finding symmetry equivalents...
Done
934 unique interpolated peaks in FTF
Storing points...
Done
934 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.743 0.026 0.451 34.6036 4.50
2 0.744 0.027 0.451 34.5889 4.50
3 0.731 0.014 0.447 34.0830 4.39
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.603555
2 34.588950
3 34.082963
4 33.163624
5 31.589785
6 31.150152
7 31.139622
8 30.601571
9 30.174599
10 29.992719
11 29.839344
12 29.596380
13 29.589662
14 29.458833
15 29.158370
16 29.048882
17 29.042430
18 28.957436
19 28.900885
20 28.898323
21 28.883467
22 28.555725
23 28.522682
24 28.493976
25 28.401112
26 28.372012
27 28.345287
28 28.321270
29 28.287782
30 28.229824
31 28.178517
32 28.177505
33 28.117156
34 28.098752
35 28.026404
36 28.006248
37 27.995797
38 27.856855
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #33 of 103
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #33 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.743 0.026 0.451 +26.01 4.50 0 3 34.60/ 34.60
2 4 0.067 0.912 0.575 +24.23 4.20 9 1 33.16/ 33.16
3 5 0.840 0.961 0.566 +23.41 3.86 4 1 31.59/ 31.59
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.005737 3
2 24.229594 1
3 23.411377 1
$$
SET #8 of 32 TRIAL #34 of 103
-----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4416
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7873 (4.73)
Highest Score (Z-score): 36.411 (4.79)
Lowest Score (Z-score): -5.04609 (-3.98)
Finding symmetry equivalents...
Done
1030 unique interpolated peaks in FTF
Storing points...
Done
1030 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.816 0.014 0.051 36.6479 4.84
2 0.816 0.013 0.051 36.6325 4.83
3 0.285 0.507 0.697 34.1745 4.31
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.647871
2 36.632540
3 34.174462
4 33.904248
5 33.892549
6 33.854366
7 31.472408
8 31.446632
9 31.428028
10 31.418135
11 31.398608
12 31.043101
13 31.002114
14 30.816190
15 30.739321
16 30.685290
17 30.682665
18 29.996599
19 29.958751
20 29.689796
21 29.521421
22 29.464537
23 29.422967
24 29.396819
25 29.366294
26 29.363437
27 29.298754
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #34 of 103
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #34 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.816 0.013 0.051 +26.50 4.83 0 2 36.63/ 36.65
2 3 0.285 0.507 0.697 +24.77 4.31 12 1 34.17/ 34.17
3 6 0.924 0.060 0.546 +23.54 4.25 13 3 33.85/ 33.90
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.504431 2
2 24.772486 1
3 23.536205 3
$$
SET #8 of 32 TRIAL #35 of 103
-----------------------------
Search Euler = 275.7 92.4 145.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8336
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1153 (5.06)
Highest Score (Z-score): 37.7733 (5.07)
Lowest Score (Z-score): -6.04126 (-3.59)
Finding symmetry equivalents...
Done
1090 unique interpolated peaks in FTF
Storing points...
Done
1090 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.189 0.050 0.467 37.8318 5.08
2 0.190 0.050 0.467 37.7762 5.07
3 0.203 0.897 0.119 35.4496 4.61
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.831832
2 37.776241
3 35.449618
4 35.410780
5 33.929797
6 33.874725
7 33.839797
8 33.829710
9 33.811453
10 33.768034
11 33.707971
12 33.528745
13 33.086663
14 33.072137
15 32.935193
16 32.660689
17 32.657036
18 32.265711
19 32.263433
20 32.195490
21 31.544799
22 30.936058
23 30.739717
24 30.726976
25 30.698203
26 30.400062
27 30.077006
28 29.773689
29 29.714786
30 29.680624
31 29.613840
32 29.493780
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #35 of 103
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #35 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.190 0.050 0.467 +27.05 5.07 0 2 37.78/ 37.83
2 8 0.980 0.979 0.543 +26.01 4.29 5 2 33.83/ 33.84
3 6 0.250 0.972 0.568 +24.26 4.30 4 5 33.87/ 33.93
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.045617 2
2 26.008258 2
3 24.258442 5
$$
SET #8 of 32 TRIAL #36 of 103
-----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2967
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.367 (4.73)
Highest Score (Z-score): 35.6917 (4.72)
Lowest Score (Z-score): -7.68793 (-4.45)
Finding symmetry equivalents...
Done
1071 unique interpolated peaks in FTF
Storing points...
Done
1071 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.810 0.008 0.057 35.8147 4.75
2 0.285 0.498 0.701 33.5990 4.28
3 0.285 0.498 0.701 33.5896 4.27
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.814680
2 33.598998
3 33.589587
4 33.582006
5 33.506963
6 33.452008
7 33.064464
8 33.051858
9 31.840128
10 31.820769
11 31.221078
12 30.453541
13 30.421807
14 30.414796
15 29.895785
16 29.874638
17 29.761629
18 29.325846
19 29.291697
20 29.141758
21 29.090844
22 28.804868
23 28.775533
24 28.755130
25 28.739833
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #36 of 103
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #36 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.810 0.008 0.057 +25.17 4.75 0 1 35.81/ 35.81
2 2 0.285 0.498 0.701 +24.67 4.28 12 2 33.60/ 33.60
3 4 0.157 0.099 0.484 +23.74 4.27 12 1 33.58/ 33.58
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.173730 1
2 24.667067 2
3 23.736798 1
$$
SET #8 of 32 TRIAL #37 of 103
-----------------------------
Search Euler = 97.7 63.1 128.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6012
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4153 (4.63)
Highest Score (Z-score): 32.6728 (4.16)
Lowest Score (Z-score): -5.02259 (-3.98)
Finding symmetry equivalents...
Done
1087 unique interpolated peaks in FTF
Storing points...
Done
1087 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 94 sites over 67.5% of top
94 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.238 0.028 0.819 32.7721 4.18
2 0.237 0.028 0.818 32.7245 4.17
3 0.041 0.056 0.582 32.4655 4.12
#SITES = 94: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.772055
2 32.724497
3 32.465526
4 32.448329
5 32.333928
6 32.130716
7 32.107905
8 31.746717
9 31.369022
10 31.188199
11 31.079550
12 31.054930
13 30.734915
14 30.651936
15 30.413296
16 30.348618
17 30.123691
18 30.106726
19 29.923383
20 29.918888
21 29.735119
22 29.713698
23 29.687500
24 29.682959
25 29.654137
26 29.594298
27 29.364947
28 29.321891
29 29.297060
30 29.296124
31 29.284154
32 29.217802
33 29.216900
34 29.135856
35 29.123153
36 29.122338
37 29.101206
38 28.954717
39 28.904129
40 28.833240
41 28.778126
42 28.766669
43 28.387799
44 28.288446
45 28.262108
46 28.255277
47 28.033616
48 27.999967
49 27.994347
50 27.701336
51 27.669030
52 27.663005
53 27.645043
54 27.643156
55 27.623122
56 27.592787
57 27.577662
58 27.541932
59 27.533723
60 27.498426
61 27.444926
62 27.395411
63 27.381177
64 27.363192
65 27.293522
66 27.212356
67 27.204178
68 27.198558
69 27.193114
70 27.179422
71 27.177277
72 27.165272
73 27.153452
74 27.089656
75 27.044933
76 26.954024
77 26.934949
78 26.901048
79 26.889718
80 26.873804
81 26.871166
82 26.739420
83 26.737474
84 26.724060
85 26.675223
86 26.631468
87 26.620871
88 26.586576
89 26.572475
90 26.558451
91 26.532460
92 26.502871
93 26.500609
94 26.495128
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #37 of 103
0% 100%
|==| DONE
Top 94 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #37 of 103
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.043 0.891 0.464 +23.85 4.09 0 2 32.33/ 32.33
2 2 0.237 0.028 0.818 +23.45 4.17 9 2 32.72/ 32.77
3 3 0.041 0.056 0.582 +23.42 4.12 4 2 32.47/ 32.47
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.850681 2
2 23.445578 2
3 23.417344 2
$$
SET #8 of 32 TRIAL #38 of 103
-----------------------------
Search Euler = 58.8 106.4 336.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.591
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7642 (4.88)
Highest Score (Z-score): 30.6108 (3.86)
Lowest Score (Z-score): -8.67421 (-4.19)
Finding symmetry equivalents...
Done
881 unique interpolated peaks in FTF
Storing points...
Done
881 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 97 sites over 67.5% of top
97 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.644 0.474 0.117 30.7642 3.90
2 0.772 0.533 0.987 29.6396 3.67
3 0.625 0.150 0.857 29.5441 3.65
#SITES = 97: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.764210
2 29.639568
3 29.544073
4 29.534936
5 29.443531
6 29.251754
7 28.705606
8 28.704566
9 28.699664
10 28.689703
11 28.661609
12 28.373138
13 28.319508
14 28.270589
15 28.057003
16 27.869164
17 27.836232
18 27.749761
19 27.705485
20 27.688530
21 27.588518
22 27.568305
23 27.217798
24 27.177604
25 27.022873
26 27.009385
27 26.802188
28 26.748796
29 26.702323
30 26.684524
31 26.585337
32 26.573475
33 26.494573
34 26.482053
35 26.456832
36 26.444281
37 26.387330
38 26.353893
39 26.329915
40 26.294499
41 26.291780
42 26.275688
43 26.246760
44 26.213896
45 26.179398
46 26.124166
47 26.118144
48 26.099482
49 26.074021
50 26.049321
51 26.046287
52 25.988737
53 25.981214
54 25.900441
55 25.812606
56 25.628178
57 25.573662
58 25.535007
59 25.533414
60 25.513550
61 25.508124
62 25.495759
63 25.415720
64 25.412890
65 25.396389
66 25.307068
67 25.298055
68 25.271501
69 25.256765
70 25.252241
71 25.232768
72 25.214876
73 25.140418
74 25.129689
75 25.128100
76 25.074528
77 25.064906
78 25.032040
79 25.005822
80 24.997589
81 24.974384
82 24.960484
83 24.943657
84 24.889738
85 24.815672
86 24.782492
87 24.761035
88 24.752031
89 24.749280
90 24.683006
91 24.681057
92 24.658802
93 24.648057
94 24.638236
95 24.624755
96 24.618562
97 24.589721
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #38 of 103
0% 100%
|==| DONE
Top 97 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #38 of 103
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 64 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.644 0.474 0.117 +22.47 3.90 0 1 30.76/ 30.76
2 2 0.772 0.533 0.987 +20.57 3.67 5 1 29.64/ 29.64
3 9 0.885 0.409 0.143 +20.34 3.47 6 2 28.70/ 28.71
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.473737 1
2 20.573237 1
3 20.344658 2
$$
SET #8 of 32 TRIAL #39 of 103
-----------------------------
Search Euler = 97.3 48.6 139.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2237
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2438 (4.47)
Highest Score (Z-score): 33.4662 (4.53)
Lowest Score (Z-score): -5.84197 (-4.27)
Finding symmetry equivalents...
Done
1056 unique interpolated peaks in FTF
Storing points...
Done
1056 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.620 0.063 0.060 33.5558 4.55
2 0.613 0.051 0.052 33.1834 4.46
3 0.867 0.442 0.188 31.5100 4.09
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.555795
2 33.183353
3 31.510006
4 31.159263
5 30.975096
6 30.937742
7 30.783601
8 30.724146
9 30.327193
10 30.296393
11 30.281166
12 30.121586
13 29.812254
14 29.782413
15 29.756981
16 29.703024
17 29.668497
18 29.441941
19 29.120657
20 29.102199
21 28.769868
22 28.492481
23 28.350896
24 28.336553
25 28.255818
26 28.223960
27 28.022139
28 28.013200
29 28.010951
30 28.003058
31 27.849785
32 27.846987
33 27.835120
34 27.804877
35 27.684725
36 27.631028
37 27.617880
38 27.593966
39 27.593764
40 27.583360
41 27.582804
42 27.575026
43 27.574178
44 27.427049
45 27.418529
46 27.414361
47 27.355474
48 27.352560
49 27.254154
50 27.163481
51 27.097199
52 27.079230
53 27.018348
54 26.988249
55 26.957001
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #39 of 103
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #39 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.620 0.063 0.060 +25.14 4.55 0 2 33.56/ 33.56
2 3 0.867 0.442 0.188 +23.25 4.09 7 1 31.51/ 31.51
3 7 0.134 0.631 0.947 +23.02 3.92 9 2 30.78/ 30.78
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.137891 2
2 23.249451 1
3 23.017290 2
$$
SET #8 of 32 TRIAL #40 of 103
-----------------------------
Search Euler = 61.1 111.8 327.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2983
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.17 (4.75)
Highest Score (Z-score): 30.1505 (3.78)
Lowest Score (Z-score): -8.51846 (-4.35)
Finding symmetry equivalents...
Done
915 unique interpolated peaks in FTF
Storing points...
Done
915 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 111 sites over 67.5% of top
111 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.654 0.063 0.941 30.2371 3.80
2 0.774 0.204 0.687 30.0090 3.75
3 0.775 0.205 0.687 29.9659 3.74
#SITES = 111: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.237062
2 30.008975
3 29.965899
4 29.718348
5 29.712113
6 29.710578
7 29.622779
8 29.484791
9 29.316332
10 29.139480
11 29.118226
12 28.918154
13 28.899320
14 28.843629
15 28.675706
16 28.655539
17 28.465523
18 28.063263
19 27.991463
20 27.989238
21 27.299960
22 27.230647
23 27.223506
24 27.149528
25 27.075630
26 26.899639
27 26.889001
28 26.853791
29 26.822090
30 26.679055
31 26.602197
32 26.536154
33 26.472616
34 26.444693
35 26.431705
36 26.406656
37 26.389492
38 26.380328
39 26.365470
40 26.358000
41 26.346757
42 26.299649
43 26.288910
44 26.268884
45 26.268458
46 26.262350
47 26.089152
48 26.045128
49 26.042938
50 26.032176
51 26.026367
52 26.024702
53 25.990817
54 25.977967
55 25.968301
56 25.963705
57 25.934114
58 25.896410
59 25.894286
60 25.842456
61 25.840776
62 25.664308
63 25.656282
64 25.655651
65 25.598571
66 25.525237
67 25.488776
68 25.477206
69 25.471322
70 25.466615
71 25.446703
72 25.421264
73 25.405057
74 25.395764
75 25.389325
76 25.378683
77 25.374985
78 25.370376
79 25.368248
80 25.354370
81 25.346310
82 25.334058
83 25.317354
84 25.300847
85 25.297056
86 25.241170
87 25.160231
88 25.099884
89 25.074583
90 25.047835
91 24.963377
92 24.960278
93 24.954221
94 24.948473
95 24.932530
96 24.885645
97 24.881634
98 24.856542
99 24.740315
100 24.720001
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #40 of 103
0% 100%
|==| DONE
Top 111 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #40 of 103
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 66 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.642 0.474 0.116 +21.58 3.69 0 1 29.72/ 29.72
2 2 0.774 0.204 0.687 +21.32 3.75 13 3 30.01/ 30.01
3 1 0.654 0.063 0.941 +21.06 3.80 9 1 30.24/ 30.24
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.577642 1
2 21.319458 3
3 21.055023 1
$$
SET #8 of 32 TRIAL #41 of 103
-----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2777
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9075 (4.75)
Highest Score (Z-score): 33.1144 (4.26)
Lowest Score (Z-score): -5.24901 (-3.82)
Finding symmetry equivalents...
Done
1184 unique interpolated peaks in FTF
Storing points...
Done
1184 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.836 0.837 0.915 33.1634 4.27
2 0.835 0.836 0.914 33.1111 4.25
3 0.036 0.056 0.582 32.7348 4.18
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.163362
2 33.111069
3 32.734789
4 32.485057
5 32.475946
6 32.040662
7 31.644529
8 31.551366
9 31.548106
10 31.541770
11 31.447724
12 31.439857
13 31.168882
14 31.141599
15 30.987517
16 30.747129
17 30.281637
18 30.266258
19 29.861870
20 29.859141
21 29.278540
22 29.272347
23 29.120680
24 29.084614
25 29.049352
26 29.017459
27 28.898642
28 28.845650
29 28.805660
30 28.797762
31 28.782137
32 28.752068
33 28.744363
34 28.715917
35 28.691444
36 28.578532
37 28.545235
38 28.465868
39 28.164091
40 28.161148
41 28.139520
42 28.092700
43 28.087971
44 28.074841
45 28.034206
46 28.007740
47 27.954626
48 27.930915
49 27.859607
50 27.795938
51 27.727420
52 27.696851
53 27.689578
54 27.500961
55 27.473250
56 27.214532
57 27.151789
58 27.112305
59 27.067021
60 27.061182
61 27.029481
62 27.012537
63 27.004346
64 26.933857
65 26.914041
66 26.856421
67 26.681665
68 26.662441
69 26.635126
70 26.605231
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #41 of 103
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #41 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.836 0.837 0.915 +23.99 4.27 0 2 33.16/ 33.16
2 3 0.036 0.056 0.582 +23.86 4.18 11 2 32.73/ 32.73
3 4 0.809 0.147 0.593 +22.70 4.12 12 2 32.49/ 32.49
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.986084 2
2 23.863844 2
3 22.703596 2
$$
SET #8 of 32 TRIAL #42 of 103
-----------------------------
Search Euler = 94.8 54.4 140.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1864
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2484 (4.49)
Highest Score (Z-score): 35.268 (4.91)
Lowest Score (Z-score): -4.39122 (-3.93)
Finding symmetry equivalents...
Done
1036 unique interpolated peaks in FTF
Storing points...
Done
1036 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.621 0.059 0.058 35.3028 4.92
2 0.621 0.059 0.058 35.2967 4.91
3 0.862 0.446 0.179 32.2170 4.23
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.302764
2 35.296710
3 32.217024
4 31.115350
5 30.789748
6 30.744406
7 30.655156
8 30.641220
9 30.382033
10 30.375937
11 30.335617
12 30.263188
13 30.236912
14 29.823383
15 29.814226
16 29.801103
17 29.788412
18 29.523368
19 29.484961
20 29.130238
21 29.109901
22 28.973586
23 28.905357
24 28.776166
25 28.754267
26 28.707398
27 28.679058
28 28.651438
29 28.646180
30 28.569352
31 28.555441
32 28.522711
33 28.482509
34 28.224475
35 28.216904
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #42 of 103
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #42 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.621 0.059 0.058 +27.07 4.92 0 2 35.30/ 35.30
2 3 0.862 0.446 0.179 +23.57 4.23 7 1 32.22/ 32.22
3 4 0.323 0.871 0.903 +22.27 3.98 6 2 31.12/ 31.12
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.067651 2
2 23.572377 1
3 22.268035 2
$$
SET #8 of 32 TRIAL #43 of 103
-----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7619
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3609 (4.88)
Highest Score (Z-score): 36.2629 (4.90)
Lowest Score (Z-score): -8.76991 (-4.33)
Finding symmetry equivalents...
Done
971 unique interpolated peaks in FTF
Storing points...
Done
971 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.228 0.104 0.480 36.3908 4.92
2 0.229 0.105 0.480 36.3495 4.92
3 0.591 0.295 0.036 34.8854 4.62
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.390786
2 36.349530
3 34.885398
4 34.877439
5 33.909998
6 33.887636
7 33.030517
8 33.022253
9 32.957232
10 32.362753
11 32.222257
12 30.759463
13 30.733961
14 30.321845
15 30.268130
16 30.233919
17 30.213473
18 30.208642
19 29.758395
20 29.752325
21 29.603395
22 29.173974
23 29.042667
24 28.952476
25 28.930602
26 28.928816
27 28.911284
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #43 of 103
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #43 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.591 0.295 0.036 +25.66 4.61 0 2 34.88/ 34.89
2 1 0.228 0.104 0.480 +25.20 4.92 15 2 36.39/ 36.39
3 5 0.579 0.041 0.582 +24.91 4.42 12 2 33.91/ 33.91
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.663708 2
2 25.201815 2
3 24.906002 2
$$
SET #8 of 32 TRIAL #44 of 103
-----------------------------
Search Euler = 260.4 71.5 327.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4785
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0242 (4.61)
Highest Score (Z-score): 31.291 (3.96)
Lowest Score (Z-score): -5.86056 (-4.09)
Finding symmetry equivalents...
Done
966 unique interpolated peaks in FTF
Storing points...
Done
966 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 96 sites over 67.5% of top
96 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.547 0.638 0.572 31.3701 3.98
2 0.802 0.933 0.541 30.7887 3.85
3 0.802 0.933 0.541 30.7855 3.85
#SITES = 96: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.370103
2 30.788676
3 30.785454
4 30.733867
5 30.449584
6 30.448277
7 30.442702
8 30.251057
9 30.164659
10 30.158123
11 30.132467
12 29.783553
13 29.758518
14 29.635107
15 29.293410
16 28.810858
17 28.800921
18 28.777646
19 28.773322
20 28.725099
21 28.585704
22 28.533228
23 28.415668
24 28.332757
25 28.320153
26 28.093989
27 28.072080
28 27.895886
29 27.605592
30 27.380113
31 27.373803
32 27.323475
33 27.225078
34 27.216083
35 27.173978
36 27.171007
37 27.130468
38 27.113540
39 27.104215
40 27.007730
41 26.991447
42 26.970045
43 26.961887
44 26.956697
45 26.955565
46 26.851197
47 26.811711
48 26.655088
49 26.634834
50 26.613888
51 26.594535
52 26.570134
53 26.563329
54 26.541181
55 26.350252
56 26.315278
57 26.230122
58 26.214191
59 26.092588
60 26.069041
61 26.065916
62 26.046584
63 26.033882
64 26.033709
65 26.007002
66 25.980087
67 25.945562
68 25.944139
69 25.811103
70 25.809763
71 25.805809
72 25.801027
73 25.781468
74 25.779945
75 25.779448
76 25.766671
77 25.759636
78 25.752326
79 25.719736
80 25.686314
81 25.682303
82 25.637853
83 25.630517
84 25.628384
85 25.623277
86 25.610739
87 25.602494
88 25.588178
89 25.581658
90 25.574798
91 25.562062
92 25.551339
93 25.499705
94 25.476251
95 25.465601
96 25.414182
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #44 of 103
0% 100%
|==| DONE
Top 96 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #44 of 103
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 58 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.802 0.933 0.541 +22.68 3.85 0 3 30.79/ 30.79
2 9 0.681 0.249 0.014 +22.55 3.72 14 1 30.16/ 30.16
3 5 0.775 0.926 0.531 +22.55 3.78 1 1 30.45/ 30.45
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.676521 3
2 22.549318 1
3 22.547661 1
$$
SET #8 of 32 TRIAL #45 of 103
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7966
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4229 (5.25)
Highest Score (Z-score): 36.0421 (4.69)
Lowest Score (Z-score): -10.9365 (-4.26)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.027 0.584 0.051 36.2208 4.72
2 0.216 0.511 0.651 31.6103 3.84
3 0.353 0.145 0.468 31.5711 3.84
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.220815
2 31.610272
3 31.571081
4 31.127413
5 31.116249
6 31.075478
7 30.292299
8 30.283655
9 29.991379
10 29.989907
11 29.982807
12 29.859193
13 29.847000
14 29.843867
15 29.795499
16 29.793695
17 29.771275
18 29.559813
19 29.400218
20 29.302771
21 29.296865
22 29.107135
23 29.086904
24 29.084036
25 29.073398
26 29.069334
27 29.059894
28 29.056157
29 28.970622
30 28.921347
31 28.895683
32 28.878841
33 28.683629
34 28.676318
35 28.595315
36 28.593298
37 28.328334
38 28.268316
39 28.217492
40 28.179681
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #45 of 103
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #45 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.027 0.584 0.051 +25.15 4.72 0 1 36.22/ 36.22
2 3 0.353 0.145 0.468 +21.63 3.84 13 1 31.57/ 31.57
3 2 0.216 0.511 0.651 +21.58 3.84 12 1 31.61/ 31.61
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.151988 1
2 21.628127 1
3 21.575363 1
$$
SET #8 of 32 TRIAL #46 of 103
-----------------------------
Search Euler = 90.0 144.1 318.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3619
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0836 (4.58)
Highest Score (Z-score): 33.681 (4.49)
Lowest Score (Z-score): -5.90774 (-4.14)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.605 0.462 0.093 33.7147 4.50
2 0.669 0.299 0.224 32.9193 4.33
3 0.670 0.299 0.224 32.8979 4.32
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.714721
2 32.919256
3 32.897911
4 30.974045
5 30.906217
6 30.487146
7 30.342973
8 30.336037
9 30.177011
10 30.176135
11 30.165338
12 30.151718
13 29.664972
14 29.650534
15 29.634687
16 29.437721
17 29.422016
18 29.353194
19 29.112805
20 29.009127
21 28.961321
22 28.886883
23 28.843132
24 28.566633
25 28.357801
26 28.337968
27 28.330010
28 28.279110
29 28.249345
30 28.246763
31 28.240148
32 28.240077
33 28.232992
34 28.034824
35 27.910724
36 27.891762
37 27.851459
38 27.815268
39 27.737754
40 27.625932
41 27.599425
42 27.501691
43 27.494094
44 27.335144
45 27.246139
46 27.086375
47 27.022154
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #46 of 103
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #46 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.605 0.462 0.093 +25.28 4.50 0 1 33.71/ 33.71
2 2 0.669 0.299 0.224 +24.83 4.33 6 2 32.92/ 32.92
3 4 0.616 0.781 0.845 +22.93 3.90 10 2 30.97/ 30.97
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.275146 1
2 24.833821 2
3 22.928830 2
$$
SET #8 of 32 TRIAL #47 of 103
-----------------------------
Search Euler = 207.7 8.6 192.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6475
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2179 (4.83)
Highest Score (Z-score): 34.66 (4.64)
Lowest Score (Z-score): -10.3842 (-4.68)
Finding symmetry equivalents...
Done
870 unique interpolated peaks in FTF
Storing points...
Done
870 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.133 0.089 0.479 34.7538 4.66
2 0.983 0.193 0.240 33.9808 4.50
3 0.783 0.330 0.992 33.6938 4.44
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.753775
2 33.980768
3 33.693758
4 31.425308
5 31.388990
6 31.131658
7 31.090092
8 31.079503
9 31.048325
10 30.865850
11 30.823786
12 30.762163
13 30.729078
14 30.474341
15 29.817739
16 29.809392
17 29.601747
18 29.427287
19 29.418745
20 29.408085
21 29.373789
22 29.351894
23 29.330357
24 29.187476
25 29.172266
26 29.072540
27 28.676846
28 28.598433
29 28.576292
30 28.401067
31 28.342848
32 28.280766
33 28.272107
34 28.222684
35 28.104375
36 28.094055
37 28.045066
38 27.980183
39 27.955387
40 27.822784
41 27.804552
42 27.738823
43 27.663447
44 27.630232
45 27.454027
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #47 of 103
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #47 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.983 0.193 0.240 +24.65 4.50 0 1 33.98/ 33.98
2 3 0.783 0.330 0.992 +24.39 4.44 9 1 33.69/ 33.69
3 1 0.133 0.089 0.479 +24.22 4.66 8 1 34.75/ 34.75
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.653831 1
2 24.385150 1
3 24.224781 1
$$
SET #8 of 32 TRIAL #48 of 103
-----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.027
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2656 (5.12)
Highest Score (Z-score): 34.2853 (4.50)
Lowest Score (Z-score): -9.3563 (-4.03)
Finding symmetry equivalents...
Done
929 unique interpolated peaks in FTF
Storing points...
Done
929 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.771 0.087 0.859 34.4335 4.53
2 0.168 0.201 0.384 33.8819 4.42
3 0.168 0.200 0.383 33.8026 4.41
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.433461
2 33.881925
3 33.802645
4 33.193831
5 33.160648
6 32.441901
7 30.717593
8 30.462887
9 30.215927
10 30.200288
11 30.160259
12 29.957365
13 29.819129
14 29.721661
15 29.685714
16 29.110358
17 28.903182
18 28.792404
19 28.764144
20 28.383268
21 28.379471
22 28.144748
23 28.123308
24 28.061573
25 27.942999
26 27.886441
27 27.855349
28 27.811833
29 27.799982
30 27.589907
31 27.486267
32 27.472295
33 27.390503
34 27.385262
35 27.294417
36 27.237444
37 27.230307
38 27.209560
39 27.203299
40 27.155081
41 27.146738
42 27.146682
43 27.060060
44 27.057752
45 27.041153
46 27.020082
47 26.905124
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #48 of 103
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #48 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.771 0.087 0.859 +24.02 4.53 0 1 34.43/ 34.43
2 4 0.263 0.659 0.019 +23.41 4.29 11 2 33.19/ 33.19
3 6 0.032 0.308 0.146 +23.34 4.14 8 1 32.44/ 32.44
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.017879 1
2 23.411118 2
3 23.335976 1
$$
SET #8 of 32 TRIAL #49 of 103
-----------------------------
Search Euler = 279.1 65.1 134.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3781
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7211 (4.79)
Highest Score (Z-score): 37.568 (5.19)
Lowest Score (Z-score): -8.03589 (-4.33)
Finding symmetry equivalents...
Done
1157 unique interpolated peaks in FTF
Storing points...
Done
1157 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 12 sites over 67.5% of top
12 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.153 0.997 0.465 37.5926 5.19
2 0.243 0.963 0.573 33.3531 4.31
3 0.243 0.963 0.574 33.3365 4.30
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.592619
2 33.353092
3 33.336501
4 31.198327
5 30.902882
6 30.242062
7 30.239972
8 30.190732
9 30.121969
10 30.084446
11 29.746066
12 29.724563
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #49 of 103
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #49 of 103
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.153 0.997 0.465 +25.97 5.19 0 1 37.59/ 37.59
2 3 0.243 0.963 0.574 +23.18 4.30 4 2 33.34/ 33.35
3 4 0.277 0.507 0.959 +21.25 3.86 14 1 31.20/ 31.20
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.969147 1
2 23.182912 2
3 21.249045 1
$$
SET #8 of 32 TRIAL #50 of 103
-----------------------------
Search Euler = 327.3 8.7 82.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3242
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9613 (4.80)
Highest Score (Z-score): 36.5504 (4.91)
Lowest Score (Z-score): -10.5033 (-4.89)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 11 sites over 67.5% of top
11 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.807 0.011 0.052 36.7217 4.95
2 0.147 0.096 0.485 35.4628 4.69
3 0.900 0.042 0.542 33.3752 4.25
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.721738
2 35.462813
3 33.375199
4 33.299653
5 33.072489
6 33.042911
7 30.509464
8 30.501752
9 29.729852
10 29.674396
11 29.020679
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #50 of 103
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #50 of 103
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.147 0.096 0.485 +25.64 4.69 0 1 35.46/ 35.46
2 1 0.807 0.011 0.052 +25.61 4.95 12 1 36.72/ 36.72
3 5 0.885 0.031 0.534 +23.93 4.19 5 3 33.07/ 33.38
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.637078 1
2 25.605847 1
3 23.929952 3
$$
SET #8 of 32 TRIAL #51 of 103
-----------------------------
Search Euler = 323.3 23.0 105.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7291
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9161 (4.67)
Highest Score (Z-score): 34.3674 (4.59)
Lowest Score (Z-score): -7.94951 (-4.47)
Finding symmetry equivalents...
Done
950 unique interpolated peaks in FTF
Storing points...
Done
950 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.832 0.024 0.048 34.5467 4.63
2 0.401 0.100 0.448 32.8649 4.27
3 0.402 0.100 0.448 32.8519 4.27
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.546708
2 32.864896
3 32.851936
4 32.634455
5 32.569483
6 31.091300
7 30.910039
8 30.285375
9 30.278749
10 30.264560
11 30.250269
12 30.071175
13 30.021743
14 29.946421
15 29.892846
16 29.851826
17 29.577143
18 29.499754
19 29.337683
20 29.267664
21 28.944086
22 28.857895
23 28.410929
24 28.404206
25 28.182265
26 27.985242
27 27.959265
28 27.954378
29 27.943746
30 27.919240
31 27.837716
32 27.825999
33 27.823891
34 27.780599
35 27.779294
36 27.640943
37 27.634009
38 27.608582
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #51 of 103
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #51 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.832 0.024 0.048 +25.41 4.63 0 1 34.55/ 34.55
2 5 0.948 0.164 0.437 +23.47 4.21 10 1 32.57/ 32.57
3 4 0.407 0.123 0.956 +22.97 4.22 10 1 32.63/ 32.63
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.406402 1
2 23.473190 1
3 22.969855 1
$$
SET #8 of 32 TRIAL #52 of 103
-----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0711
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4381 (4.89)
Highest Score (Z-score): 35.7815 (4.78)
Lowest Score (Z-score): -8.45599 (-4.28)
Finding symmetry equivalents...
Done
886 unique interpolated peaks in FTF
Storing points...
Done
886 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.062 0.068 0.958 35.8798 4.80
2 0.684 0.144 0.501 33.1573 4.24
3 0.685 0.144 0.501 33.1297 4.23
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.879811
2 33.157344
3 33.129727
4 32.419185
5 32.395487
6 32.391148
7 32.387973
8 32.107737
9 31.118023
10 31.067959
11 30.929278
12 30.908669
13 30.869513
14 30.627485
15 30.444625
16 30.439254
17 30.436815
18 30.167680
19 29.904161
20 29.856620
21 29.713635
22 29.703063
23 29.114900
24 29.098231
25 28.946221
26 28.928468
27 28.793508
28 28.779319
29 28.750091
30 28.630516
31 28.600730
32 28.354820
33 28.334378
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #52 of 103
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #52 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.062 0.068 0.958 +23.53 4.80 0 1 35.88/ 35.88
2 3 0.685 0.144 0.501 +22.75 4.23 15 3 33.13/ 33.16
3 10 0.827 0.697 0.902 +22.30 3.81 7 1 31.07/ 31.07
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.533751 1
2 22.751220 3
3 22.304928 1
$$
SET #8 of 32 TRIAL #53 of 103
-----------------------------
Search Euler = 240.6 85.6 356.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0548
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7431 (4.63)
Highest Score (Z-score): 33.1645 (4.41)
Lowest Score (Z-score): -5.54069 (-3.95)
Finding symmetry equivalents...
Done
811 unique interpolated peaks in FTF
Storing points...
Done
811 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.560 0.906 0.506 33.2878 4.44
2 0.560 0.905 0.506 33.2695 4.44
3 0.052 0.281 0.794 31.5822 4.07
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.287777
2 33.269452
3 31.582241
4 30.266237
5 29.798424
6 29.070062
7 29.065999
8 28.879856
9 28.651801
10 28.478636
11 28.461231
12 28.104999
13 28.059110
14 28.012243
15 27.988991
16 27.988433
17 27.929515
18 27.747243
19 27.662012
20 27.643597
21 27.623777
22 27.620380
23 27.509067
24 27.475760
25 27.469130
26 27.468722
27 27.316449
28 27.298008
29 27.280592
30 27.126798
31 27.090933
32 27.085086
33 27.054391
34 26.963397
35 26.961967
36 26.884044
37 26.852762
38 26.819357
39 26.815042
40 26.813305
41 26.808949
42 26.792586
43 26.789702
44 26.748574
45 26.706336
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #53 of 103
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #53 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.560 0.905 0.506 +25.30 4.44 0 2 33.27/ 33.29
2 3 0.052 0.281 0.794 +22.70 4.07 10 1 31.58/ 31.58
3 4 0.282 0.904 0.510 +21.73 3.79 6 1 30.27/ 30.27
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.296442 2
2 22.700646 1
3 21.727674 1
$$
SET #8 of 32 TRIAL #54 of 103
-----------------------------
Search Euler = 273.0 94.9 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4315
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2508 (4.66)
Highest Score (Z-score): 31.5326 (4.14)
Lowest Score (Z-score): -6.92258 (-4.12)
Finding symmetry equivalents...
Done
897 unique interpolated peaks in FTF
Storing points...
Done
897 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.926 0.313 0.449 31.6738 4.17
2 0.924 0.312 0.449 31.6433 4.17
3 0.286 0.281 0.622 31.2411 4.08
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.673821
2 31.643308
3 31.241121
4 30.942912
5 29.715060
6 29.686660
7 29.482218
8 29.089671
9 28.614132
10 28.607919
11 28.296313
12 28.222205
13 28.206158
14 27.779638
15 27.773080
16 27.559074
17 27.369118
18 27.361466
19 27.347284
20 27.343622
21 27.331912
22 27.261407
23 27.254187
24 27.240115
25 27.197320
26 27.098086
27 27.072920
28 27.011718
29 26.973917
30 26.967740
31 26.949479
32 26.752338
33 26.713513
34 26.679128
35 26.598151
36 26.583881
37 26.564566
38 26.557300
39 26.543631
40 26.525212
41 26.441223
42 26.419786
43 26.243318
44 26.176717
45 26.154080
46 26.135368
47 26.113860
48 26.008432
49 25.974119
50 25.957949
51 25.952195
52 25.902020
53 25.748575
54 25.732023
55 25.731732
56 25.726668
57 25.714497
58 25.687044
59 25.670857
60 25.651047
61 25.448422
62 25.410165
63 25.389337
64 25.381928
65 25.375765
66 25.369452
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #54 of 103
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #54 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.924 0.312 0.449 +23.21 4.17 0 2 31.64/ 31.67
2 4 0.685 0.956 0.964 +21.80 4.01 13 1 30.94/ 30.94
3 5 0.444 0.008 0.932 +21.56 3.75 14 2 29.72/ 29.72
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.213165 2
2 21.800803 1
3 21.563031 2
$$
SET #8 of 32 TRIAL #55 of 103
-----------------------------
Search Euler = 112.5 95.8 174.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8216
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3996 (4.57)
Highest Score (Z-score): 32.3901 (4.37)
Lowest Score (Z-score): -6.19063 (-4.07)
Finding symmetry equivalents...
Done
924 unique interpolated peaks in FTF
Storing points...
Done
924 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.670 0.845 0.971 32.4275 4.38
2 0.669 0.844 0.971 32.4109 4.38
3 0.950 0.265 0.597 30.1685 3.89
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.427491
2 32.410875
3 30.168529
4 29.916495
5 29.916113
6 29.889248
7 29.261996
8 28.739220
9 28.663868
10 28.633056
11 28.566186
12 28.271908
13 28.004591
14 27.972348
15 27.968355
16 27.881740
17 27.760743
18 27.485121
19 27.403721
20 27.380236
21 27.378406
22 27.207186
23 27.179561
24 27.036667
25 27.017541
26 27.016262
27 26.863860
28 26.827053
29 26.765009
30 26.683510
31 26.678577
32 26.625537
33 26.624891
34 26.613807
35 26.594415
36 26.594311
37 26.532447
38 26.523515
39 26.479240
40 26.454274
41 26.379401
42 26.294250
43 26.277701
44 26.160118
45 26.157562
46 26.153140
47 26.138478
48 26.108734
49 26.093423
50 26.070898
51 26.059018
52 26.055642
53 26.040854
54 26.018488
55 25.981566
56 25.971859
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #55 of 103
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #55 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.670 0.845 0.971 +23.80 4.38 0 2 32.43/ 32.43
2 3 0.950 0.265 0.597 +22.37 3.89 15 2 30.17/ 30.17
3 7 0.942 0.296 0.612 +21.46 3.69 14 1 29.26/ 29.26
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.798312 2
2 22.371091 2
3 21.456064 1
$$
SET #8 of 32 TRIAL #56 of 103
-----------------------------
Search Euler = 262.7 84.4 312.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2542
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3455 (4.62)
Highest Score (Z-score): 31.3085 (4.10)
Lowest Score (Z-score): -8.22278 (-4.45)
Finding symmetry equivalents...
Done
957 unique interpolated peaks in FTF
Storing points...
Done
957 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.741 0.026 0.447 31.3336 4.11
2 0.742 0.027 0.447 31.3131 4.10
3 0.139 0.445 0.046 31.0952 4.06
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.333615
2 31.313112
3 31.095158
4 31.094515
5 29.905704
6 29.235346
7 29.133017
8 29.123101
9 28.637251
10 28.616404
11 28.526627
12 28.515912
13 28.357437
14 28.346947
15 28.331784
16 28.299357
17 28.097155
18 27.687049
19 27.675174
20 27.343175
21 27.322597
22 27.306529
23 27.072618
24 27.052761
25 27.045561
26 26.854191
27 26.690180
28 26.689071
29 26.679584
30 26.673766
31 26.635350
32 26.631411
33 26.616742
34 26.616009
35 26.615073
36 26.597210
37 26.513300
38 26.270437
39 26.253088
40 26.252653
41 26.221552
42 26.169843
43 26.114813
44 26.077557
45 25.839396
46 25.820458
47 25.776431
48 25.738452
49 25.699773
50 25.670832
51 25.668476
52 25.574627
53 25.538812
54 25.437392
55 25.418492
56 25.411437
57 25.317515
58 25.296800
59 25.289171
60 25.279779
61 25.268799
62 25.263300
63 25.250321
64 25.226999
65 25.170114
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #56 of 103
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #56 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.741 0.026 0.447 +23.53 4.11 0 2 31.33/ 31.33
2 3 0.139 0.445 0.046 +22.98 4.06 14 2 31.10/ 31.10
3 8 0.213 0.981 0.426 +20.98 3.63 10 2 29.12/ 29.13
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.530993 2
2 22.983970 2
3 20.983069 2
$$
SET #8 of 32 TRIAL #57 of 103
-----------------------------
Search Euler = 74.3 167.2 301.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2405
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8212 (4.71)
Highest Score (Z-score): 31.5346 (3.97)
Lowest Score (Z-score): -6.18508 (-4.04)
Finding symmetry equivalents...
Done
949 unique interpolated peaks in FTF
Storing points...
Done
949 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 110 sites over 67.5% of top
110 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.090 0.738 0.979 31.7114 4.01
2 0.888 0.608 0.132 31.5174 3.97
3 0.889 0.609 0.132 31.4874 3.96
#SITES = 110: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.711350
2 31.517412
3 31.487420
4 31.110395
5 31.051951
6 30.910340
7 30.812931
8 30.597190
9 29.988959
10 29.612373
11 29.376537
12 29.323705
13 29.323207
14 29.319746
15 29.295536
16 29.231945
17 29.222951
18 29.185315
19 29.127248
20 29.053326
21 28.985407
22 28.929308
23 28.618407
24 28.590478
25 28.459986
26 28.443554
27 28.416423
28 28.411398
29 28.408693
30 28.383577
31 28.369737
32 28.323879
33 28.229048
34 28.181525
35 28.171819
36 28.106502
37 28.066819
38 27.991910
39 27.988069
40 27.967894
41 27.917420
42 27.884260
43 27.881932
44 27.871746
45 27.854872
46 27.828309
47 27.816692
48 27.655180
49 27.594305
50 27.590970
51 27.576805
52 27.568304
53 27.567542
54 27.550470
55 27.533937
56 27.525451
57 27.493120
58 27.482619
59 27.434974
60 27.422671
61 27.290489
62 27.270777
63 27.178510
64 27.144211
65 27.139906
66 26.900585
67 26.790272
68 26.766583
69 26.757337
70 26.751423
71 26.707736
72 26.584251
73 26.579007
74 26.482601
75 26.459383
76 26.459216
77 26.451791
78 26.450145
79 26.435069
80 26.430731
81 26.363096
82 26.348428
83 26.345444
84 26.284203
85 26.282584
86 26.261724
87 26.216572
88 26.192456
89 26.190336
90 26.154669
91 26.096304
92 25.969570
93 25.953179
94 25.877759
95 25.862557
96 25.859311
97 25.828397
98 25.813916
99 25.812726
100 25.756128
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #57 of 103
0% 100%
|==| DONE
Top 110 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #57 of 103
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.889 0.609 0.132 +22.65 3.96 0 3 31.49/ 31.52
2 5 0.934 0.946 0.004 +22.39 3.87 8 2 31.05/ 31.11
3 1 0.090 0.738 0.979 +22.39 4.01 6 1 31.71/ 31.71
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.651038 3
2 22.394391 2
3 22.392402 1
$$
SET #8 of 32 TRIAL #58 of 103
-----------------------------
Search Euler = 245.4 84.2 354.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7245
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7166 (4.60)
Highest Score (Z-score): 31.5356 (4.09)
Lowest Score (Z-score): -5.09276 (-3.87)
Finding symmetry equivalents...
Done
814 unique interpolated peaks in FTF
Storing points...
Done
814 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.054 0.275 0.800 31.6765 4.12
2 0.053 0.274 0.800 31.6472 4.12
3 0.558 0.895 0.512 29.9291 3.74
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.676525
2 31.647228
3 29.929092
4 29.529666
5 29.244855
6 29.073755
7 29.046214
8 28.942069
9 28.541804
10 28.510885
11 28.436844
12 28.435678
13 27.834029
14 27.814712
15 27.680568
16 27.673863
17 27.668377
18 27.522197
19 27.518414
20 27.315927
21 27.307242
22 27.227941
23 27.062566
24 26.969399
25 26.959518
26 26.958724
27 26.952206
28 26.813205
29 26.782335
30 26.763474
31 26.759999
32 26.722536
33 26.619305
34 26.581070
35 26.446534
36 26.421550
37 26.331943
38 26.331067
39 26.313440
40 26.280393
41 26.267046
42 26.256555
43 26.250607
44 26.242337
45 26.226363
46 26.191795
47 26.185264
48 26.150189
49 26.147870
50 26.130066
51 26.128685
52 26.120529
53 26.100001
54 26.067008
55 26.061714
56 26.033673
57 25.989950
58 25.914473
59 25.895965
60 25.887010
61 25.846348
62 25.815518
63 25.811051
64 25.788902
65 25.780929
66 25.774657
67 25.754696
68 25.730585
69 25.720697
70 25.713146
71 25.700568
72 25.697043
73 25.635228
74 25.525381
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #58 of 103
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #58 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.054 0.275 0.800 +22.97 4.12 0 2 31.68/ 31.68
2 3 0.558 0.895 0.512 +21.78 3.74 10 2 29.93/ 29.93
3 7 0.769 0.951 0.468 +20.97 3.55 9 2 29.05/ 29.07
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.966835 2
2 21.776274 2
3 20.969040 2
$$
SET #8 of 32 TRIAL #59 of 103
-----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3239
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8084 (5.03)
Highest Score (Z-score): 35.9035 (4.79)
Lowest Score (Z-score): -9.57363 (-4.25)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.620 0.789 0.939 36.0271 4.82
2 0.620 0.788 0.939 36.0101 4.81
3 0.125 0.142 0.616 34.0785 4.43
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.027107
2 36.010093
3 34.078542
4 32.517290
5 32.115996
6 30.145954
7 30.123593
8 29.710124
9 29.647336
10 29.639379
11 29.531444
12 29.479590
13 29.454246
14 29.206535
15 28.947609
16 28.521404
17 28.505443
18 28.503227
19 28.490908
20 28.470905
21 28.466032
22 28.269757
23 28.168154
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #59 of 103
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #59 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.620 0.789 0.939 +25.50 4.82 0 2 36.03/ 36.03
2 3 0.125 0.142 0.616 +23.30 4.43 13 1 34.08/ 34.08
3 5 0.366 0.127 0.198 +22.92 4.04 12 1 32.12/ 32.12
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.497896 2
2 23.298180 1
3 22.918008 1
$$
SET #8 of 32 TRIAL #60 of 103
-----------------------------
Search Euler = 84.0 171.3 300.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.557
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.744 (4.67)
Highest Score (Z-score): 31.2102 (3.95)
Lowest Score (Z-score): -6.64717 (-4.15)
Finding symmetry equivalents...
Done
1034 unique interpolated peaks in FTF
Storing points...
Done
1034 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 98 sites over 67.5% of top
98 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.089 0.372 0.082 31.2585 3.96
2 0.886 0.614 0.128 31.2188 3.95
3 0.886 0.615 0.128 31.1983 3.95
#SITES = 98: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.258529
2 31.218817
3 31.198342
4 30.567972
5 30.566211
6 29.591094
7 29.560867
8 29.107991
9 28.976842
10 28.964197
11 28.956010
12 28.940769
13 28.764123
14 28.625736
15 28.624638
16 28.587934
17 28.508968
18 28.498622
19 28.482126
20 28.439683
21 28.409403
22 28.368931
23 28.239876
24 28.182442
25 28.164770
26 28.163529
27 28.149362
28 27.912438
29 27.893894
30 27.883449
31 27.858255
32 27.841059
33 27.789136
34 27.767288
35 27.764692
36 27.729138
37 27.588979
38 27.587734
39 27.561891
40 27.540454
41 27.524304
42 27.515518
43 27.292783
44 27.130788
45 27.127418
46 27.083056
47 26.744608
48 26.728061
49 26.685498
50 26.680748
51 26.585658
52 26.544355
53 26.483654
54 26.468524
55 26.445114
56 26.363615
57 26.238069
58 26.161969
59 26.145122
60 26.135274
61 26.134793
62 26.110108
63 26.084452
64 26.082531
65 26.050382
66 26.041670
67 25.984090
68 25.893157
69 25.847985
70 25.838756
71 25.825371
72 25.825010
73 25.824170
74 25.780414
75 25.760427
76 25.726444
77 25.649420
78 25.640111
79 25.636795
80 25.634657
81 25.626281
82 25.610882
83 25.604383
84 25.598900
85 25.563260
86 25.512135
87 25.469299
88 25.432860
89 25.426353
90 25.417737
91 25.399179
92 25.390130
93 25.357290
94 25.312806
95 25.274199
96 25.269085
97 25.268774
98 25.248288
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #60 of 103
0% 100%
|==| DONE
Top 98 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #60 of 103
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.886 0.614 0.128 +22.16 3.95 0 2 31.22/ 31.22
2 1 0.089 0.372 0.082 +22.03 3.96 8 1 31.26/ 31.26
3 5 0.656 0.957 0.455 +20.66 3.81 13 2 30.57/ 30.57
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.161010 2
2 22.026620 1
3 20.656534 2
$$
SET #8 of 32 TRIAL #61 of 103
-----------------------------
Search Euler = 164.1 177.3 30.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9952
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2267 (4.79)
Highest Score (Z-score): 34.7811 (4.71)
Lowest Score (Z-score): -8.92096 (-4.42)
Finding symmetry equivalents...
Done
870 unique interpolated peaks in FTF
Storing points...
Done
870 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.086 0.740 0.981 34.9333 4.74
2 0.087 0.740 0.982 34.9314 4.74
3 0.619 0.963 0.998 34.4103 4.63
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.933331
2 34.931384
3 34.410321
4 34.369670
5 31.772724
6 31.763580
7 30.907707
8 30.836502
9 30.152223
10 30.144045
11 29.447389
12 29.151679
13 29.018911
14 28.759297
15 28.556119
16 28.508754
17 28.502633
18 28.486130
19 28.481053
20 28.436685
21 28.420899
22 28.256608
23 28.246157
24 28.224627
25 28.144791
26 28.123480
27 28.112512
28 28.069564
29 28.043091
30 28.037739
31 28.010860
32 27.976277
33 27.825787
34 27.815389
35 27.780648
36 27.740533
37 27.740471
38 27.599331
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #61 of 103
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #61 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.086 0.740 0.981 +25.37 4.74 0 2 34.93/ 34.93
2 3 0.619 0.963 0.998 +23.86 4.63 10 2 34.41/ 34.41
3 8 0.955 0.996 0.483 +22.94 3.89 15 2 30.84/ 30.91
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.365492 2
2 23.863851 2
3 22.942287 2
$$
SET #8 of 32 TRIAL #62 of 103
-----------------------------
Search Euler = 236.1 89.9 354.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9403
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6135 (4.87)
Highest Score (Z-score): 31.2346 (4.03)
Lowest Score (Z-score): -10.3716 (-4.52)
Finding symmetry equivalents...
Done
804 unique interpolated peaks in FTF
Storing points...
Done
804 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.270 0.902 0.507 31.3650 4.06
2 0.674 0.287 0.913 31.2346 4.03
3 0.563 0.921 0.503 31.1440 4.01
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.365012
2 31.234581
3 31.144046
4 31.130413
5 30.987559
6 29.776637
7 29.594873
8 29.591297
9 29.570149
10 29.561301
11 29.288721
12 29.043885
13 28.805156
14 28.662246
15 28.617689
16 28.269884
17 28.268407
18 28.110116
19 28.015736
20 27.791379
21 27.775578
22 27.537143
23 27.433384
24 27.422020
25 27.260832
26 27.258348
27 27.249300
28 27.241227
29 27.213504
30 27.064792
31 27.061594
32 26.902096
33 26.874160
34 26.805876
35 26.728832
36 26.680146
37 26.626244
38 26.595568
39 26.563650
40 26.502586
41 26.394641
42 26.347004
43 26.340431
44 26.334506
45 26.329958
46 26.326908
47 26.323458
48 26.185367
49 26.152832
50 26.072945
51 26.043325
52 26.010857
53 25.988366
54 25.982260
55 25.973273
56 25.965630
57 25.945511
58 25.944548
59 25.934886
60 25.920409
61 25.901752
62 25.882318
63 25.854061
64 25.851643
65 25.841270
66 25.840941
67 25.832221
68 25.805785
69 25.793284
70 25.782137
71 25.485306
72 25.482617
73 25.392263
74 25.374060
75 25.201288
76 25.201267
77 25.187567
78 25.108862
79 25.080506
80 25.072923
81 24.963838
82 24.953692
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #62 of 103
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #62 of 103
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.563 0.921 0.503 +22.69 4.01 0 2 31.13/ 31.14
2 1 0.270 0.902 0.507 +22.25 4.06 6 2 31.37/ 31.37
3 2 0.674 0.287 0.913 +22.10 4.03 11 1 31.23/ 31.23
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.685370 2
2 22.249803 2
3 22.098993 1
$$
SET #8 of 32 TRIAL #63 of 103
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1421
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7629 (4.74)
Highest Score (Z-score): 33.6523 (4.41)
Lowest Score (Z-score): -6.20923 (-4.00)
Finding symmetry equivalents...
Done
892 unique interpolated peaks in FTF
Storing points...
Done
892 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.933 0.950 0.010 33.7809 4.43
2 0.693 0.103 0.634 32.3279 4.13
3 0.881 0.602 0.124 32.0019 4.06
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.780919
2 32.327893
3 32.001876
4 31.981728
5 31.526141
6 30.367133
7 30.329480
8 30.319892
9 30.021819
10 29.918664
11 29.911891
12 29.844968
13 29.836152
14 29.710098
15 29.702398
16 29.657070
17 29.512831
18 29.496326
19 29.390166
20 29.330883
21 29.252771
22 29.223483
23 29.202491
24 29.186682
25 29.159883
26 29.141617
27 28.778505
28 28.674965
29 28.613737
30 28.534212
31 28.520831
32 28.413420
33 28.280846
34 28.180006
35 28.139209
36 28.069924
37 27.943059
38 27.940542
39 27.841264
40 27.568228
41 27.492439
42 27.490453
43 27.469392
44 27.467653
45 27.451364
46 27.448453
47 27.417622
48 27.354386
49 27.321113
50 27.296316
51 27.230297
52 27.015488
53 27.011838
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #63 of 103
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #63 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.933 0.950 0.010 +25.09 4.43 0 1 33.78/ 33.78
2 3 0.881 0.602 0.124 +22.65 4.06 8 3 32.00/ 32.00
3 2 0.693 0.103 0.634 +22.10 4.13 13 1 32.33/ 32.33
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.092172 1
2 22.649943 3
3 22.099872 1
$$
SET #8 of 32 TRIAL #64 of 103
-----------------------------
Search Euler = 118.0 90.7 173.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3693
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0821 (4.59)
Highest Score (Z-score): 30.4472 (4.00)
Lowest Score (Z-score): -6.99628 (-4.15)
Finding symmetry equivalents...
Done
887 unique interpolated peaks in FTF
Storing points...
Done
887 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 84 sites over 67.5% of top
84 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.932 0.048 0.529 30.5674 4.02
2 0.148 0.075 0.545 29.9515 3.89
3 0.149 0.077 0.545 29.9321 3.89
#SITES = 84: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.567426
2 29.951467
3 29.932055
4 29.916697
5 29.209670
6 28.313288
7 28.234312
8 27.943572
9 27.737422
10 27.729381
11 27.720581
12 27.715417
13 27.477930
14 27.464420
15 27.458280
16 27.393713
17 27.359400
18 27.287553
19 27.002947
20 26.966517
21 26.940712
22 26.897975
23 26.833378
24 26.831681
25 26.761133
26 26.659576
27 26.634713
28 26.600858
29 26.537558
30 26.511982
31 26.491907
32 26.459268
33 26.414289
34 26.348576
35 26.304302
36 26.298367
37 26.162419
38 25.903881
39 25.867695
40 25.820482
41 25.702393
42 25.679070
43 25.675605
44 25.664883
45 25.651506
46 25.631559
47 25.496894
48 25.495634
49 25.495099
50 25.470664
51 25.454431
52 25.439020
53 25.437838
54 25.435431
55 25.412081
56 25.410989
57 25.394305
58 25.373887
59 25.369242
60 25.338813
61 25.292179
62 25.174659
63 25.094653
64 25.063287
65 25.028409
66 25.021481
67 25.019155
68 24.985046
69 24.968579
70 24.957795
71 24.943484
72 24.903628
73 24.888817
74 24.883295
75 24.852526
76 24.783642
77 24.752869
78 24.673763
79 24.652834
80 24.643073
81 24.628187
82 24.618085
83 24.568150
84 24.567019
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #64 of 103
0% 100%
|==| DONE
Top 84 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #64 of 103
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.932 0.048 0.529 +22.95 4.02 0 1 30.57/ 30.57
2 4 0.151 0.078 0.546 +20.87 3.88 4 4 29.92/ 29.95
3 6 0.704 0.979 0.290 +20.57 3.53 7 1 28.31/ 28.31
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.952517 1
2 20.867172 4
3 20.566064 1
$$
SET #8 of 32 TRIAL #65 of 103
-----------------------------
Search Euler = 179.1 7.3 217.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3667
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6689 (4.79)
Highest Score (Z-score): 34.8886 (4.85)
Lowest Score (Z-score): -9.62783 (-4.44)
Finding symmetry equivalents...
Done
875 unique interpolated peaks in FTF
Storing points...
Done
875 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.780 0.324 0.994 35.0644 4.88
2 0.780 0.324 0.994 35.0599 4.88
3 0.985 0.193 0.241 33.6480 4.59
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.064363
2 35.059916
3 33.648035
4 33.407214
5 33.342595
6 31.449740
7 31.426964
8 31.033495
9 31.008319
10 30.689991
11 30.685842
12 30.682760
13 29.930382
14 29.859571
15 29.633427
16 29.626602
17 29.468463
18 29.122279
19 29.116811
20 28.977841
21 28.955582
22 28.954857
23 28.937556
24 28.927642
25 28.863798
26 28.728420
27 28.681189
28 28.677066
29 28.668068
30 28.588552
31 28.508993
32 28.506111
33 28.445588
34 28.441524
35 28.241312
36 28.204393
37 27.973656
38 27.955569
39 27.838122
40 27.822199
41 27.760135
42 27.753984
43 27.687452
44 27.673656
45 27.481526
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #65 of 103
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #65 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.780 0.324 0.994 +25.68 4.88 0 2 35.06/ 35.06
2 3 0.985 0.193 0.241 +24.34 4.59 9 1 33.65/ 33.65
3 6 0.559 0.108 0.006 +23.45 4.13 5 2 31.45/ 31.45
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.682719 2
2 24.344292 1
3 23.448058 2
$$
SET #8 of 32 TRIAL #66 of 103
-----------------------------
Search Euler = 296.6 4.1 103.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4946
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3954 (4.95)
Highest Score (Z-score): 36.9577 (5.17)
Lowest Score (Z-score): -12.1442 (-4.76)
Finding symmetry equivalents...
Done
942 unique interpolated peaks in FTF
Storing points...
Done
942 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.136 0.096 0.484 37.0605 5.19
2 0.806 0.016 0.062 31.8017 4.12
3 0.292 0.571 0.988 30.7334 3.91
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.060458
2 31.801675
3 30.733437
4 30.359658
5 29.814359
6 29.796275
7 29.751361
8 29.704349
9 29.616831
10 29.615446
11 29.550014
12 29.505244
13 29.241227
14 29.203372
15 29.146389
16 29.130008
17 29.020643
18 28.729104
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #66 of 103
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #66 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.136 0.096 0.484 +26.59 5.19 0 1 37.06/ 37.06
2 2 0.806 0.016 0.062 +22.32 4.12 12 1 31.80/ 31.80
3 3 0.292 0.571 0.988 +22.15 3.91 14 1 30.73/ 30.73
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.589749 1
2 22.323113 1
3 22.145614 1
$$
SET #8 of 32 TRIAL #67 of 103
-----------------------------
Search Euler = 246.6 81.3 349.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.624
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2785 (4.70)
Highest Score (Z-score): 30.6451 (3.91)
Lowest Score (Z-score): -6.25784 (-3.94)
Finding symmetry equivalents...
Done
833 unique interpolated peaks in FTF
Storing points...
Done
833 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 124 sites over 67.5% of top
124 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.780 0.959 0.482 30.6755 3.91
2 0.779 0.959 0.482 30.6519 3.91
3 0.777 0.958 0.480 30.6509 3.91
#SITES = 124: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.675536
2 30.651868
3 30.650907
4 29.972231
5 29.185595
6 29.165198
7 28.969265
8 28.949233
9 28.862288
10 28.857666
11 28.645460
12 28.493296
13 28.184578
14 28.175640
15 28.142538
16 28.014129
17 27.879893
18 27.864629
19 27.864055
20 27.797167
21 27.782305
22 27.777894
23 27.725702
24 27.704821
25 27.596962
26 27.586724
27 27.585917
28 27.551744
29 27.481161
30 27.469760
31 27.412618
32 27.405823
33 27.265267
34 27.239559
35 27.203618
36 27.109444
37 27.100195
38 27.074498
39 27.029285
40 27.017631
41 26.946406
42 26.852409
43 26.838480
44 26.815675
45 26.774086
46 26.749695
47 26.745453
48 26.675958
49 26.655309
50 26.651914
51 26.623676
52 26.568563
53 26.528091
54 26.483007
55 26.401287
56 26.371051
57 26.334815
58 26.309444
59 26.291221
60 26.265275
61 26.199016
62 26.179846
63 26.159512
64 26.158962
65 26.137106
66 26.081940
67 26.045441
68 25.934992
69 25.930198
70 25.923221
71 25.920290
72 25.899488
73 25.787322
74 25.778800
75 25.715082
76 25.701114
77 25.700306
78 25.693839
79 25.661468
80 25.650701
81 25.648222
82 25.644330
83 25.633320
84 25.608816
85 25.579459
86 25.536805
87 25.443068
88 25.423656
89 25.413496
90 25.390493
91 25.351104
92 25.339553
93 25.338810
94 25.317756
95 25.302078
96 25.262752
97 25.228324
98 25.219924
99 25.209788
100 25.203149
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #67 of 103
0% 100%
|==| DONE
Top 124 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #67 of 103
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 65 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.777 0.958 0.480 +22.21 3.91 0 3 30.65/ 30.68
2 4 0.808 0.977 0.498 +21.75 3.76 1 1 29.97/ 29.97
3 5 0.375 0.785 0.857 +20.66 3.60 14 3 29.19/ 29.19
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.211720 3
2 21.750904 1
3 20.657835 3
$$
SET #8 of 32 TRIAL #68 of 103
-----------------------------
Search Euler = 96.8 166.4 322.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8587
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3891 (4.69)
Highest Score (Z-score): 31.5449 (4.08)
Lowest Score (Z-score): -5.99012 (-3.92)
Finding symmetry equivalents...
Done
963 unique interpolated peaks in FTF
Storing points...
Done
963 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 99 sites over 67.5% of top
99 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.085 0.747 0.976 31.6634 4.11
2 0.109 0.369 0.086 31.4781 4.07
3 0.110 0.370 0.087 31.4348 4.06
#SITES = 99: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.663382
2 31.478062
3 31.434771
4 30.516328
5 29.946445
6 29.913723
7 29.866791
8 29.432181
9 29.360745
10 29.175378
11 29.165230
12 28.788110
13 28.778452
14 28.770206
15 28.768311
16 28.741695
17 28.735426
18 28.727113
19 28.705098
20 28.693477
21 28.621264
22 28.582602
23 28.475668
24 28.406410
25 28.406343
26 27.975734
27 27.888152
28 27.720690
29 27.423242
30 27.356676
31 27.325849
32 27.289338
33 27.232096
34 27.130569
35 27.073632
36 26.995108
37 26.989294
38 26.970913
39 26.886153
40 26.842968
41 26.827993
42 26.757828
43 26.731906
44 26.713390
45 26.686868
46 26.536134
47 26.522995
48 26.504230
49 26.479119
50 26.454158
51 26.453922
52 26.452325
53 26.442791
54 26.400727
55 26.393517
56 26.314123
57 26.297600
58 26.282739
59 26.280888
60 26.273582
61 26.249459
62 26.246751
63 26.233024
64 26.199290
65 26.196657
66 26.195357
67 26.193025
68 26.183490
69 26.174194
70 26.168338
71 26.143136
72 25.973091
73 25.951250
74 25.907848
75 25.897063
76 25.882296
77 25.864293
78 25.841941
79 25.815890
80 25.813900
81 25.771465
82 25.748628
83 25.744292
84 25.729047
85 25.720648
86 25.708549
87 25.702205
88 25.689587
89 25.664796
90 25.646637
91 25.644695
92 25.643316
93 25.582960
94 25.560262
95 25.516969
96 25.456417
97 25.439280
98 25.422965
99 25.421798
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #68 of 103
0% 100%
|==| DONE
Top 99 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #68 of 103
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.085 0.747 0.976 +22.86 4.11 0 1 31.66/ 31.66
2 2 0.109 0.369 0.086 +22.30 4.07 9 2 31.48/ 31.48
3 4 0.576 0.244 0.959 +21.84 3.86 10 1 30.52/ 30.52
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.856966 1
2 22.300417 2
3 21.843031 1
$$
SET #8 of 32 TRIAL #69 of 103
-----------------------------
Search Euler = 88.2 102.8 314.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0734
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0667 (4.68)
Highest Score (Z-score): 31.1853 (4.08)
Lowest Score (Z-score): -9.51789 (-4.61)
Finding symmetry equivalents...
Done
1055 unique interpolated peaks in FTF
Storing points...
Done
1055 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 88 sites over 67.5% of top
88 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.795 0.266 0.084 31.3967 4.13
2 0.711 0.329 0.947 31.2257 4.09
3 0.175 0.523 0.009 30.6964 3.98
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.396687
2 31.225673
3 30.696366
4 30.636406
5 30.422110
6 30.386125
7 30.321448
8 30.118153
9 30.108415
10 30.058989
11 30.048596
12 30.047260
13 30.023272
14 30.015944
15 29.800060
16 29.623531
17 29.516833
18 29.512613
19 28.851388
20 28.809227
21 28.720097
22 28.689565
23 28.566569
24 28.516968
25 28.483019
26 28.453011
27 28.426773
28 28.366087
29 28.127070
30 28.125753
31 28.121274
32 28.110439
33 27.915467
34 27.889661
35 27.889366
36 27.863378
37 27.849498
38 27.571736
39 27.448311
40 27.424986
41 27.279054
42 27.268953
43 27.256018
44 27.209721
45 27.061159
46 27.056996
47 27.054325
48 26.941504
49 26.821943
50 26.781103
51 26.719634
52 26.703698
53 26.677019
54 26.652275
55 26.644370
56 26.577130
57 26.546305
58 26.537992
59 26.504479
60 26.475803
61 26.427667
62 26.419898
63 26.377021
64 26.280648
65 26.043559
66 25.957332
67 25.945302
68 25.916157
69 25.816175
70 25.788090
71 25.750338
72 25.745087
73 25.677750
74 25.665750
75 25.633914
76 25.542376
77 25.500911
78 25.496197
79 25.440075
80 25.432526
81 25.337437
82 25.326907
83 25.325417
84 25.292622
85 25.236706
86 25.204356
87 25.139780
88 25.128686
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #69 of 103
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #69 of 103
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.795 0.266 0.084 +22.23 4.13 0 1 31.40/ 31.40
2 2 0.711 0.329 0.947 +22.22 4.09 5 1 31.23/ 31.23
3 3 0.175 0.523 0.009 +22.12 3.98 8 4 30.70/ 30.70
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.232560 1
2 22.222890 1
3 22.117932 4
$$
SET #8 of 32 TRIAL #70 of 103
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0755
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6382 (4.75)
Highest Score (Z-score): 32.3232 (4.15)
Lowest Score (Z-score): -8.7905 (-4.51)
Finding symmetry equivalents...
Done
929 unique interpolated peaks in FTF
Storing points...
Done
929 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.888 0.610 0.123 32.3817 4.16
2 0.888 0.611 0.124 32.3541 4.15
3 0.631 0.097 0.097 31.3915 3.95
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.381725
2 32.354141
3 31.391534
4 31.158548
5 31.097091
6 31.035545
7 30.829086
8 30.800214
9 30.622028
10 30.527123
11 30.525115
12 30.149117
13 30.088771
14 30.068066
15 29.760338
16 29.730175
17 29.460702
18 29.402776
19 29.279966
20 29.266535
21 29.076233
22 28.965238
23 28.866414
24 28.850060
25 28.821072
26 28.810178
27 28.796086
28 28.458974
29 28.174874
30 28.142921
31 28.136532
32 28.064324
33 28.055120
34 28.047966
35 28.043528
36 28.043256
37 27.719012
38 27.684649
39 27.656056
40 27.633244
41 27.604166
42 27.510679
43 27.371873
44 27.366040
45 27.341989
46 27.303708
47 27.239871
48 27.207471
49 27.191135
50 27.165882
51 27.107338
52 27.070112
53 27.045184
54 26.991773
55 26.983513
56 26.944355
57 26.908114
58 26.883783
59 26.869034
60 26.814699
61 26.781789
62 26.768335
63 26.744345
64 26.731403
65 26.701392
66 26.672248
67 26.663991
68 26.605244
69 26.500147
70 26.454973
71 26.440521
72 26.439103
73 26.367566
74 26.321466
75 26.317505
76 26.253596
77 26.243789
78 26.240852
79 26.165677
80 25.974050
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #70 of 103
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #70 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.888 0.610 0.123 +23.02 4.16 0 2 32.38/ 32.38
2 3 0.631 0.097 0.097 +21.18 3.95 9 3 31.39/ 31.39
3 5 0.622 0.971 0.999 +20.75 3.89 11 3 31.10/ 31.10
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.016118 2
2 21.176672 3
3 20.747916 3
$$
SET #8 of 32 TRIAL #71 of 103
-----------------------------
Search Euler = 103.1 167.1 323.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8023
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3465 (4.69)
Highest Score (Z-score): 32.1608 (4.23)
Lowest Score (Z-score): -6.32008 (-3.98)
Finding symmetry equivalents...
Done
1006 unique interpolated peaks in FTF
Storing points...
Done
1006 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.103 0.373 0.085 32.2515 4.24
2 0.563 0.246 0.958 30.8847 3.95
3 0.891 0.614 0.133 30.3449 3.84
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.251459
2 30.884702
3 30.344897
4 30.328628
5 30.173756
6 28.960475
7 28.943648
8 28.436235
9 28.378428
10 28.190987
11 28.183882
12 28.178197
13 28.149029
14 28.102873
15 28.100036
16 28.073446
17 28.046482
18 27.799675
19 27.737559
20 27.708183
21 27.706123
22 27.632170
23 27.488798
24 27.464062
25 27.310743
26 27.269694
27 27.158094
28 27.122794
29 27.093654
30 27.038964
31 27.025213
32 27.017859
33 26.980607
34 26.976310
35 26.960901
36 26.877618
37 26.854322
38 26.852427
39 26.832368
40 26.827977
41 26.795503
42 26.792804
43 26.785007
44 26.735640
45 26.722118
46 26.696795
47 26.680711
48 26.666208
49 26.663390
50 26.655786
51 26.622653
52 26.610495
53 26.581276
54 26.575547
55 26.545648
56 26.537900
57 26.504207
58 26.469097
59 26.422423
60 26.367751
61 26.339498
62 26.259184
63 26.250280
64 26.220306
65 26.144914
66 26.141264
67 26.107803
68 26.104725
69 26.085147
70 26.046852
71 26.041146
72 26.029909
73 25.982436
74 25.860240
75 25.848085
76 25.800293
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #71 of 103
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #71 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.103 0.373 0.085 +22.94 4.24 0 1 32.25/ 32.25
2 2 0.563 0.246 0.958 +22.31 3.95 10 1 30.88/ 30.88
3 5 0.780 0.055 0.661 +21.43 3.80 11 1 30.17/ 30.17
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.939409 1
2 22.309675 1
3 21.428375 1
$$
SET #8 of 32 TRIAL #72 of 103
-----------------------------
Search Euler = 96.6 140.6 323.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.8247
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7484 (4.51)
Highest Score (Z-score): 33.4618 (4.60)
Lowest Score (Z-score): -4.76561 (-3.89)
Finding symmetry equivalents...
Done
1137 unique interpolated peaks in FTF
Storing points...
Done
1137 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.606 0.452 0.092 33.5150 4.61
2 0.337 0.977 0.906 32.8690 4.46
3 0.656 0.996 0.952 32.2964 4.34
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.515045
2 32.868982
3 32.296368
4 32.227771
5 32.129615
6 31.762445
7 31.034626
8 29.999557
9 29.838261
10 29.571056
11 29.462803
12 29.457229
13 29.442360
14 29.415292
15 29.109528
16 29.082510
17 28.960844
18 28.883735
19 28.452544
20 28.257261
21 28.239258
22 28.231216
23 28.148667
24 28.055898
25 28.029199
26 27.784154
27 27.756162
28 27.744904
29 27.741675
30 27.736085
31 27.658115
32 27.622989
33 27.529736
34 27.445175
35 27.429244
36 27.398245
37 27.368251
38 27.292821
39 26.945867
40 26.909781
41 26.802272
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #72 of 103
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #72 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.606 0.452 0.092 +24.99 4.61 0 1 33.52/ 33.52
2 2 0.337 0.977 0.906 +24.13 4.46 9 1 32.87/ 32.87
3 4 0.659 1.000 0.952 +23.55 4.32 10 4 32.23/ 32.30
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.987519 1
2 24.134976 1
3 23.546073 4
$$
SET #8 of 32 TRIAL #73 of 103
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0313
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0899 (5.16)
Highest Score (Z-score): 33.8956 (4.42)
Lowest Score (Z-score): -11.2426 (-4.33)
Finding symmetry equivalents...
Done
957 unique interpolated peaks in FTF
Storing points...
Done
957 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.031 0.590 0.051 33.9364 4.43
2 0.356 0.135 0.460 32.8159 4.21
3 0.393 0.048 0.155 32.2843 4.11
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.936427
2 32.815900
3 32.284319
4 31.567362
5 31.548896
6 31.014732
7 30.968157
8 30.927564
9 30.676083
10 30.665127
11 30.663926
12 30.279578
13 30.241184
14 30.169550
15 30.122631
16 30.033225
17 29.748833
18 29.739719
19 29.737790
20 29.545118
21 29.532474
22 29.338793
23 29.338054
24 29.110032
25 29.087039
26 28.844594
27 28.830395
28 28.238402
29 28.236709
30 28.125933
31 28.117846
32 28.107601
33 28.095610
34 28.093858
35 27.902231
36 27.874780
37 27.830623
38 27.812001
39 27.780412
40 27.764602
41 27.695235
42 27.641142
43 27.621622
44 27.597013
45 27.571547
46 27.523210
47 27.497451
48 27.283558
49 27.275832
50 27.194091
51 26.899609
52 26.865256
53 26.838999
54 26.833868
55 26.788248
56 26.786039
57 26.783457
58 26.752324
59 26.685096
60 26.555651
61 26.548902
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #73 of 103
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #73 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.031 0.590 0.051 +23.18 4.43 0 1 33.94/ 33.94
2 2 0.356 0.135 0.460 +22.80 4.21 12 1 32.82/ 32.82
3 3 0.393 0.048 0.155 +22.23 4.11 8 1 32.28/ 32.28
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.177321 1
2 22.797820 1
3 22.225292 1
$$
SET #8 of 32 TRIAL #74 of 103
-----------------------------
Search Euler = 242.5 80.3 357.0, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8554
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3188 (4.62)
Highest Score (Z-score): 31.8231 (4.22)
Lowest Score (Z-score): -6.41767 (-4.05)
Finding symmetry equivalents...
Done
820 unique interpolated peaks in FTF
Storing points...
Done
820 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.053 0.274 0.800 31.9673 4.25
2 0.548 0.896 0.509 29.6573 3.75
3 0.769 0.955 0.463 29.3864 3.69
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.967254
2 29.657256
3 29.386403
4 29.360380
5 28.931980
6 28.927852
7 28.771476
8 28.568246
9 28.548637
10 28.531576
11 28.527217
12 27.700370
13 27.688994
14 27.339093
15 27.259056
16 27.043278
17 27.034829
18 26.949437
19 26.908913
20 26.856788
21 26.833323
22 26.548641
23 26.408492
24 26.390940
25 26.380178
26 26.333054
27 26.295791
28 26.292078
29 26.241466
30 26.195339
31 26.179287
32 25.965402
33 25.934563
34 25.831496
35 25.830860
36 25.794826
37 25.687394
38 25.590542
39 25.582757
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #74 of 103
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #74 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.053 0.274 0.800 +23.31 4.25 0 1 31.97/ 31.97
2 3 0.769 0.955 0.463 +21.10 3.69 9 2 29.39/ 29.39
3 2 0.548 0.896 0.509 +21.07 3.75 11 1 29.66/ 29.66
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.306950 1
2 21.096787 2
3 21.066764 1
$$
SET #8 of 32 TRIAL #75 of 103
-----------------------------
Search Euler = 243.2 12.3 169.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3569
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5231 (4.81)
Highest Score (Z-score): 34.4425 (4.77)
Lowest Score (Z-score): -14.0693 (-5.33)
Finding symmetry equivalents...
Done
867 unique interpolated peaks in FTF
Storing points...
Done
867 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.256 0.203 0.270 34.5206 4.79
2 0.256 0.203 0.270 34.4859 4.78
3 0.151 0.098 0.482 32.2737 4.32
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.520596
2 34.485920
3 32.273705
4 32.127857
5 30.414413
6 30.374616
7 30.331775
8 30.245728
9 30.242073
10 29.536984
11 29.442976
12 29.423257
13 29.051036
14 28.805000
15 28.542547
16 28.029286
17 27.977868
18 27.968492
19 27.950240
20 27.943455
21 27.784558
22 27.689622
23 27.476242
24 27.472425
25 27.350174
26 27.342737
27 27.081464
28 27.054464
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #75 of 103
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #75 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.256 0.203 0.270 +25.59 4.78 0 2 34.49/ 34.52
2 4 0.804 0.014 0.061 +22.97 4.29 9 1 32.13/ 32.13
3 7 0.429 0.996 0.577 +22.31 3.91 11 1 30.33/ 30.33
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.594967 2
2 22.965088 1
3 22.308814 1
$$
SET #8 of 32 TRIAL #76 of 103
-----------------------------
Search Euler = 56.0 113.0 337.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2922
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8061 (4.85)
Highest Score (Z-score): 30.1901 (3.99)
Lowest Score (Z-score): -9.70443 (-4.23)
Finding symmetry equivalents...
Done
932 unique interpolated peaks in FTF
Storing points...
Done
932 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.883 0.405 0.145 30.2373 4.00
2 0.618 0.138 0.853 29.7036 3.89
3 0.389 0.847 0.907 29.6739 3.89
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.237257
2 29.703631
3 29.673938
4 29.667173
5 28.970560
6 28.938758
7 28.125784
8 27.980390
9 27.968270
10 27.764815
11 27.748716
12 27.651598
13 27.539352
14 27.518155
15 26.800892
16 26.768460
17 26.620384
18 26.618468
19 26.542476
20 26.498569
21 26.486577
22 26.414398
23 26.392553
24 26.338003
25 26.273252
26 26.226420
27 26.183021
28 26.176606
29 25.969677
30 25.842279
31 25.818925
32 25.762559
33 25.746026
34 25.744534
35 25.741956
36 25.739397
37 25.685911
38 25.677959
39 25.642024
40 25.614853
41 25.604310
42 25.550525
43 25.534576
44 25.520279
45 25.506771
46 25.502076
47 25.499075
48 25.461382
49 25.425284
50 25.420329
51 25.343418
52 25.324962
53 25.198673
54 25.171969
55 25.160952
56 25.134313
57 25.112086
58 25.070362
59 25.017571
60 25.008318
61 25.003050
62 24.886869
63 24.852919
64 24.835979
65 24.827248
66 24.800403
67 24.723845
68 24.722245
69 24.670218
70 24.598888
71 24.583365
72 24.582086
73 24.525758
74 24.510635
75 24.484826
76 24.478547
77 24.457689
78 24.418241
79 24.373263
80 24.365667
81 24.359254
82 24.342059
83 24.329884
84 24.310135
85 24.183874
86 24.168631
87 24.135767
88 24.094092
89 24.082869
90 24.035691
91 23.972947
92 23.947524
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #76 of 103
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #76 of 103
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.883 0.405 0.145 +22.15 4.00 0 1 30.24/ 30.24
2 5 0.289 0.488 0.526 +20.64 3.74 12 2 28.97/ 28.97
3 4 0.390 0.848 0.908 +20.39 3.89 11 2 29.67/ 29.67
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.152485 1
2 20.643728 2
3 20.389734 2
$$
SET #8 of 32 TRIAL #77 of 103
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0078
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.982 (4.86)
Highest Score (Z-score): 35.8176 (4.90)
Lowest Score (Z-score): -10.7363 (-4.67)
Finding symmetry equivalents...
Done
982 unique interpolated peaks in FTF
Storing points...
Done
982 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.806 0.020 0.060 36.0106 4.94
2 0.143 0.096 0.484 34.3891 4.61
3 0.921 0.049 0.556 31.1244 3.94
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.010612
2 34.389069
3 31.124387
4 31.110581
5 30.823877
6 30.727805
7 30.698172
8 30.155203
9 28.896062
10 28.711387
11 28.694260
12 28.399387
13 28.265219
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #77 of 103
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #77 of 103
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.806 0.020 0.060 +25.30 4.94 0 1 36.01/ 36.01
2 2 0.143 0.096 0.484 +24.28 4.61 12 1 34.39/ 34.39
3 5 0.938 0.063 0.563 +21.00 3.87 13 3 30.82/ 31.12
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.299819 1
2 24.278551 1
3 20.997308 3
$$
SET #8 of 32 TRIAL #78 of 103
-----------------------------
Search Euler = 84.9 105.3 309.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7071
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2346 (4.58)
Highest Score (Z-score): 31.7802 (4.27)
Lowest Score (Z-score): -8.18563 (-4.46)
Finding symmetry equivalents...
Done
1108 unique interpolated peaks in FTF
Storing points...
Done
1108 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.712 0.331 0.949 31.9442 4.31
2 0.496 0.064 0.034 31.5396 4.22
3 0.497 0.064 0.034 31.5201 4.21
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.944243
2 31.539637
3 31.520145
4 30.728261
5 30.698834
6 30.631509
7 30.428729
8 30.402765
9 29.910830
10 29.737768
11 29.359243
12 29.327045
13 29.323103
14 29.297077
15 29.286617
16 29.058909
17 29.047666
18 28.983255
19 28.970248
20 28.944148
21 28.940500
22 28.916759
23 28.852393
24 28.844980
25 28.834296
26 28.734017
27 28.691258
28 28.573299
29 28.408822
30 28.009905
31 27.892160
32 27.800922
33 27.790970
34 27.785629
35 27.740013
36 27.710207
37 27.697366
38 27.697097
39 27.538168
40 27.480418
41 27.476747
42 27.472035
43 27.441276
44 27.408738
45 27.387938
46 27.202947
47 27.153192
48 27.065968
49 27.057528
50 27.031922
51 26.994311
52 26.973675
53 26.946619
54 26.944268
55 26.776948
56 26.745866
57 26.713489
58 26.706509
59 26.688572
60 26.340531
61 26.328093
62 26.287858
63 26.240573
64 26.236806
65 26.229750
66 26.225907
67 26.169763
68 26.161597
69 26.117420
70 26.090500
71 26.085878
72 26.077526
73 26.026362
74 26.013383
75 26.009373
76 26.008949
77 25.946285
78 25.814594
79 25.764575
80 25.759202
81 25.732157
82 25.719189
83 25.674903
84 25.640922
85 25.540450
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #78 of 103
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #78 of 103
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.712 0.331 0.949 +23.28 4.31 0 1 31.94/ 31.94
2 5 0.178 0.532 0.017 +22.79 4.03 8 3 30.70/ 30.73
3 9 0.703 0.179 0.581 +22.20 3.86 10 1 29.91/ 29.91
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.282133 1
2 22.793540 3
3 22.204711 1
$$
SET #8 of 32 TRIAL #79 of 103
-----------------------------
Search Euler = 99.4 71.7 125.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9594
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9376 (4.76)
Highest Score (Z-score): 31.2406 (4.05)
Lowest Score (Z-score): -7.07014 (-3.99)
Finding symmetry equivalents...
Done
1021 unique interpolated peaks in FTF
Storing points...
Done
1021 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.037 0.059 0.577 31.3467 4.08
2 0.323 0.843 0.909 31.2016 4.05
3 0.247 0.016 0.819 30.8208 3.97
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.346715
2 31.201567
3 30.820756
4 30.023939
5 29.983101
6 29.975672
7 29.570210
8 29.478829
9 29.361136
10 29.321888
11 29.287209
12 28.992564
13 28.933062
14 28.830480
15 28.819380
16 28.660096
17 28.541834
18 28.533173
19 28.220839
20 28.173121
21 28.043962
22 27.526461
23 27.485022
24 27.471428
25 27.441745
26 27.432857
27 27.428973
28 27.241323
29 27.224654
30 27.204490
31 27.200645
32 27.155303
33 27.150592
34 26.929635
35 26.904754
36 26.868448
37 26.856003
38 26.769292
39 26.704672
40 26.657098
41 26.652672
42 26.538621
43 26.491303
44 26.487227
45 26.475477
46 26.397337
47 26.303256
48 26.280276
49 26.217009
50 26.215480
51 26.201392
52 26.197581
53 26.130358
54 26.045209
55 26.033210
56 26.007624
57 25.998804
58 25.984829
59 25.980593
60 25.976517
61 25.945161
62 25.931394
63 25.918221
64 25.906690
65 25.807831
66 25.804788
67 25.800079
68 25.785376
69 25.681947
70 25.675142
71 25.668588
72 25.658442
73 25.639032
74 25.497370
75 25.480945
76 25.462986
77 25.459721
78 25.459048
79 25.456663
80 25.450637
81 25.432489
82 25.414882
83 25.304676
84 25.303392
85 25.279312
86 25.260050
87 25.259302
88 25.191177
89 25.157484
90 25.102372
91 25.076104
92 25.042134
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #79 of 103
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #79 of 103
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.037 0.059 0.577 +22.71 4.08 0 1 31.35/ 31.35
2 3 0.247 0.016 0.819 +21.45 3.97 8 1 30.82/ 30.82
3 4 0.099 0.304 0.160 +21.03 3.80 13 1 30.02/ 30.02
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.712071 1
2 21.453379 1
3 21.027005 1
$$
SET #8 of 32 TRIAL #80 of 103
-----------------------------
Search Euler = 123.9 174.7 346.6, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0536
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1562 (4.72)
Highest Score (Z-score): 33.4991 (4.52)
Lowest Score (Z-score): -6.99188 (-4.05)
Finding symmetry equivalents...
Done
909 unique interpolated peaks in FTF
Storing points...
Done
909 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.086 0.749 0.977 33.6407 4.55
2 0.085 0.749 0.977 33.6222 4.54
3 0.609 0.959 0.994 31.3126 4.06
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.640741
2 33.622220
3 31.312600
4 31.246859
5 31.103320
6 30.549660
7 30.366835
8 30.147431
9 30.031202
10 30.018818
11 29.988730
12 29.794991
13 29.491458
14 29.169748
15 29.157390
16 29.141525
17 28.639536
18 28.637468
19 28.410283
20 28.369621
21 28.239162
22 28.097796
23 28.001659
24 27.876663
25 27.789964
26 27.720562
27 27.654310
28 27.646478
29 27.641587
30 27.614066
31 27.609959
32 27.596652
33 27.518882
34 27.428479
35 27.421350
36 27.359289
37 27.353444
38 27.189039
39 27.182192
40 27.155708
41 27.141041
42 27.060223
43 27.043927
44 27.020247
45 26.897217
46 26.836413
47 26.835755
48 26.747490
49 26.740170
50 26.732688
51 26.703474
52 26.700167
53 26.693211
54 26.685974
55 26.665887
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #80 of 103
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #80 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.085 0.749 0.977 +24.51 4.54 0 2 33.62/ 33.64
2 6 0.953 0.000 0.481 +22.46 3.89 15 1 30.55/ 30.55
3 5 0.303 0.375 0.597 +22.19 4.01 14 1 31.10/ 31.10
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.512076 2
2 22.461715 1
3 22.189881 1
$$
SET #8 of 32 TRIAL #81 of 103
-----------------------------
Search Euler = 235.8 87.0 359.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7106
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3428 (4.84)
Highest Score (Z-score): 32.6328 (4.40)
Lowest Score (Z-score): -10.146 (-4.44)
Finding symmetry equivalents...
Done
792 unique interpolated peaks in FTF
Storing points...
Done
792 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.566 0.915 0.500 32.7268 4.42
2 0.669 0.280 0.906 31.3696 4.14
3 0.669 0.279 0.906 31.3569 4.14
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.726773
2 31.369570
3 31.356948
4 31.265726
5 30.777239
6 30.268794
7 30.251821
8 29.315285
9 29.309008
10 29.023958
11 28.388287
12 28.348388
13 27.965830
14 27.875431
15 27.495973
16 27.474666
17 27.351349
18 27.258703
19 27.219090
20 27.212884
21 27.082796
22 27.058818
23 27.031989
24 26.947646
25 26.862979
26 26.840410
27 26.708436
28 26.707508
29 26.707477
30 26.704448
31 26.598807
32 26.571517
33 26.563015
34 26.520073
35 26.474474
36 26.414151
37 26.351427
38 26.305145
39 26.215499
40 26.212111
41 26.175709
42 26.024993
43 26.012545
44 25.999768
45 25.950901
46 25.869237
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #81 of 103
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #81 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.566 0.915 0.500 +24.21 4.42 0 1 32.73/ 32.73
2 4 0.880 0.116 0.621 +22.72 4.12 6 2 31.27/ 31.27
3 2 0.669 0.280 0.906 +22.02 4.14 11 2 31.37/ 31.37
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.214494 1
2 22.724133 2
3 22.021697 2
$$
SET #8 of 32 TRIAL #82 of 103
-----------------------------
Search Euler = 82.3 111.1 317.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9242
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2469 (4.60)
Highest Score (Z-score): 35.875 (5.14)
Lowest Score (Z-score): -10.8427 (-5.02)
Finding symmetry equivalents...
Done
1113 unique interpolated peaks in FTF
Storing points...
Done
1113 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.173 0.524 0.003 35.9297 5.15
2 0.172 0.523 0.003 35.9099 5.15
3 0.191 0.541 0.011 34.7539 4.90
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.929654
2 35.909883
3 34.753937
4 29.965675
5 29.956172
6 29.870904
7 29.776843
8 29.757058
9 29.665872
10 29.299761
11 28.957211
12 28.857998
13 28.661538
14 28.652602
15 28.469389
16 28.432090
17 28.290746
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #82 of 103
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #82 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.173 0.524 0.003 +27.59 5.15 0 3 35.93/ 35.93
2 9 0.462 0.027 0.995 +21.27 3.79 9 2 29.67/ 29.67
3 6 0.702 0.308 0.939 +20.91 3.83 8 1 29.87/ 29.87
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.592962 3
2 21.265790 2
3 20.909427 1
$$
SET #8 of 32 TRIAL #83 of 103
-----------------------------
Search Euler = 83.2 103.5 315.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8724
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8415 (4.69)
Highest Score (Z-score): 31.2049 (4.13)
Lowest Score (Z-score): -12.8935 (-5.28)
Finding symmetry equivalents...
Done
997 unique interpolated peaks in FTF
Storing points...
Done
997 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.712 0.319 0.942 31.3786 4.17
2 0.163 0.517 0.006 31.3215 4.16
3 0.256 0.179 0.085 31.2646 4.14
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.378556
2 31.321492
3 31.264641
4 31.243130
5 31.097759
6 30.658529
7 30.567350
8 30.021986
9 29.865960
10 29.861134
11 29.260844
12 29.249573
13 28.963515
14 28.777993
15 28.722250
16 28.713568
17 28.704529
18 28.615542
19 28.588111
20 28.584521
21 28.539491
22 28.440667
23 28.266948
24 28.240070
25 27.979141
26 27.975829
27 27.885117
28 27.700978
29 27.370781
30 27.334935
31 27.324299
32 27.016843
33 26.892867
34 26.872647
35 26.869200
36 26.865854
37 26.693665
38 26.488342
39 26.463163
40 26.386321
41 26.386306
42 26.347226
43 26.278362
44 26.252481
45 26.185197
46 26.138764
47 26.102364
48 26.091019
49 26.054131
50 25.984460
51 25.962735
52 25.952465
53 25.946253
54 25.941444
55 25.855983
56 25.854384
57 25.799134
58 25.745103
59 25.570749
60 25.557298
61 25.542181
62 25.508587
63 25.507602
64 25.502619
65 25.482785
66 25.468773
67 25.393000
68 25.361920
69 25.350093
70 25.333011
71 25.331479
72 25.315514
73 25.302147
74 25.289947
75 25.285439
76 25.234720
77 25.200888
78 25.108978
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #83 of 103
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #83 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 8 0.061 0.047 0.029 +22.87 3.88 0 1 30.02/ 30.02
2 5 0.177 0.527 0.012 +22.58 4.11 9 3 31.10/ 31.32
3 9 0.715 0.176 0.585 +22.33 3.84 15 2 29.87/ 29.87
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.873774 1
2 22.583235 3
3 22.332277 2
$$
SET #8 of 32 TRIAL #84 of 103
-----------------------------
Search Euler = 48.5 165.0 283.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1268
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0592 (4.82)
Highest Score (Z-score): 33.2387 (4.40)
Lowest Score (Z-score): -6.03897 (-3.76)
Finding symmetry equivalents...
Done
903 unique interpolated peaks in FTF
Storing points...
Done
903 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.932 0.950 0.010 33.3110 4.41
2 0.933 0.951 0.010 33.2346 4.40
3 0.920 0.936 0.011 32.4767 4.24
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.311047
2 33.234584
3 32.476740
4 31.696861
5 31.695924
6 31.348693
7 31.313268
8 30.636521
9 30.356433
10 30.350485
11 30.159508
12 30.145851
13 29.799715
14 29.727956
15 29.319267
16 28.811613
17 28.713755
18 28.690525
19 28.686650
20 28.627591
21 28.623287
22 28.373890
23 28.151344
24 28.148956
25 28.098600
26 27.899968
27 27.842672
28 27.805440
29 27.777918
30 27.581420
31 27.578703
32 27.565948
33 27.556983
34 27.493450
35 27.477767
36 27.311314
37 27.273930
38 27.269739
39 27.257208
40 27.255766
41 27.253290
42 27.235889
43 27.218171
44 27.217562
45 27.149754
46 27.062826
47 27.052908
48 27.050703
49 27.045453
50 27.020521
51 26.985963
52 26.940268
53 26.926222
54 26.896856
55 26.852748
56 26.752026
57 26.698554
58 26.694027
59 26.684685
60 26.667233
61 26.637215
62 26.608904
63 26.553792
64 26.502370
65 26.408096
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #84 of 103
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #84 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.933 0.951 0.010 +24.85 4.40 0 3 33.23/ 33.31
2 4 0.950 0.496 0.874 +22.02 4.08 10 1 31.70/ 31.70
3 5 0.653 0.094 0.611 +21.88 4.08 13 3 31.70/ 31.70
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.850852 3
2 22.023237 1
3 21.879946 3
$$
SET #8 of 32 TRIAL #85 of 103
-----------------------------
Search Euler = 276.7 112.6 124.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5718
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.707 (4.80)
Highest Score (Z-score): 34.5307 (4.76)
Lowest Score (Z-score): -8.2298 (-4.15)
Finding symmetry equivalents...
Done
936 unique interpolated peaks in FTF
Storing points...
Done
936 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.048 0.058 0.955 34.6209 4.77
2 0.048 0.058 0.955 34.5804 4.77
3 0.737 0.038 0.898 31.8317 4.19
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.620896
2 34.580368
3 31.831685
4 31.811178
5 30.998545
6 30.987367
7 30.580431
8 30.556757
9 30.424732
10 30.009249
11 29.756667
12 29.518637
13 29.512493
14 29.209466
15 29.170948
16 28.611095
17 28.588953
18 28.148162
19 28.102642
20 28.060635
21 27.869500
22 27.863793
23 27.402995
24 27.188926
25 27.183667
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #85 of 103
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #85 of 103
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.048 0.058 0.955 +22.61 4.77 0 2 34.62/ 34.62
2 3 0.737 0.038 0.898 +21.79 4.19 6 2 31.83/ 31.83
3 5 0.184 0.038 0.464 +20.98 4.02 14 4 31.00/ 31.00
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.614191 2
2 21.791915 2
3 20.981515 4
$$
SET #8 of 32 TRIAL #86 of 103
-----------------------------
Search Euler = 55.3 104.2 341.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1227
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4216 (4.97)
Highest Score (Z-score): 29.5875 (3.85)
Lowest Score (Z-score): -11.7447 (-4.46)
Finding symmetry equivalents...
Done
885 unique interpolated peaks in FTF
Storing points...
Done
885 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 100 sites over 67.5% of top
100 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.036 0.044 0.515 29.7150 3.88
2 0.037 0.044 0.515 29.7102 3.88
3 0.622 0.158 0.854 29.3638 3.81
#SITES = 100: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.715028
2 29.710196
3 29.363834
4 28.682501
5 28.671938
6 28.643298
7 28.480650
8 28.223543
9 28.178737
10 27.840052
11 27.825073
12 27.791648
13 27.553551
14 27.541628
15 27.481659
16 27.435549
17 27.336772
18 27.317812
19 27.278802
20 27.270408
21 27.086798
22 27.066094
23 26.984530
24 26.975554
25 26.910046
26 26.881231
27 26.861258
28 26.392700
29 26.348943
30 26.347478
31 26.294612
32 26.292883
33 26.228800
34 26.210096
35 26.195406
36 26.181641
37 26.089888
38 25.944037
39 25.937254
40 25.915798
41 25.754195
42 25.730925
43 25.717365
44 25.634446
45 25.588061
46 25.484556
47 25.464910
48 25.436527
49 25.412825
50 25.383153
51 25.372557
52 25.296182
53 25.290753
54 25.285521
55 25.284168
56 25.280520
57 25.065084
58 25.009663
59 25.005994
60 24.984258
61 24.901817
62 24.727859
63 24.687184
64 24.679448
65 24.663000
66 24.559607
67 24.553021
68 24.545352
69 24.542271
70 24.528253
71 24.521371
72 24.460798
73 24.460389
74 24.392555
75 24.381915
76 24.381454
77 24.377658
78 24.375980
79 24.367258
80 24.299966
81 24.298800
82 24.296248
83 24.239401
84 24.209058
85 24.148637
86 24.146521
87 24.112610
88 23.983027
89 23.875018
90 23.852401
91 23.842256
92 23.827403
93 23.648220
94 23.647897
95 23.638923
96 23.625625
97 23.581964
98 23.560170
99 23.552559
100 23.483785
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #86 of 103
0% 100%
|==| DONE
Top 100 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #86 of 103
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.037 0.044 0.515 +20.36 3.88 0 2 29.71/ 29.72
2 3 0.622 0.158 0.854 +20.10 3.81 13 1 29.36/ 29.36
3 7 0.881 0.401 0.140 +19.78 3.63 14 1 28.48/ 28.48
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.363334 2
2 20.101074 1
3 19.775354 1
$$
SET #8 of 32 TRIAL #87 of 103
-----------------------------
Search Euler = 90.1 140.9 313.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0806
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1785 (4.59)
Highest Score (Z-score): 33.2178 (4.59)
Lowest Score (Z-score): -6.64905 (-4.10)
Finding symmetry equivalents...
Done
1144 unique interpolated peaks in FTF
Storing points...
Done
1144 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.591 0.444 0.091 33.3166 4.61
2 0.664 0.297 0.224 31.6912 4.25
3 0.657 0.995 0.950 31.6528 4.24
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.316572
2 31.691215
3 31.652836
4 31.624566
5 31.001686
6 30.480701
7 30.470215
8 30.466719
9 30.460957
10 30.390714
11 30.103461
12 29.905102
13 29.744088
14 28.846410
15 28.005906
16 27.741131
17 27.689617
18 27.688361
19 27.586127
20 27.532811
21 27.523135
22 27.413610
23 27.284209
24 27.197476
25 27.173732
26 27.156245
27 27.140856
28 27.030246
29 27.029219
30 26.991770
31 26.986784
32 26.962787
33 26.913357
34 26.900250
35 26.873854
36 26.842865
37 26.799058
38 26.527272
39 26.498387
40 26.477586
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #87 of 103
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #87 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.591 0.444 0.091 +25.02 4.61 0 1 33.32/ 33.32
2 2 0.664 0.297 0.224 +23.47 4.25 6 1 31.69/ 31.69
3 4 0.659 0.998 0.950 +23.24 4.24 10 4 31.62/ 31.65
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.022792 1
2 23.470597 1
3 23.235372 4
$$
SET #8 of 32 TRIAL #88 of 103
-----------------------------
Search Euler = 243.7 86.6 349.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4937
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9695 (4.60)
Highest Score (Z-score): 28.2746 (3.55)
Lowest Score (Z-score): -5.11327 (-3.72)
Finding symmetry equivalents...
Done
848 unique interpolated peaks in FTF
Storing points...
Done
848 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 143 sites over 67.5% of top
143 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.622 0.044 0.878 28.3742 3.57
2 0.623 0.045 0.879 28.3494 3.56
3 0.169 0.071 0.212 28.3415 3.56
#SITES = 143: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 28.374151
2 28.349439
3 28.341474
4 28.283771
5 28.156702
6 27.829686
7 27.809266
8 27.792449
9 27.661608
10 27.454593
11 27.448027
12 27.320883
13 27.196697
14 27.103889
15 27.071006
16 27.000576
17 26.963468
18 26.942262
19 26.903232
20 26.751729
21 26.739550
22 26.737209
23 26.716037
24 26.714581
25 26.358044
26 26.326749
27 26.279333
28 26.240319
29 26.227193
30 26.165309
31 26.136882
32 26.111145
33 26.087343
34 26.077722
35 25.929629
36 25.897119
37 25.895236
38 25.870268
39 25.815565
40 25.795699
41 25.542556
42 25.540699
43 25.537481
44 25.534864
45 25.473061
46 25.463364
47 25.408872
48 25.350582
49 25.346039
50 25.324357
51 25.301758
52 25.207304
53 25.206484
54 25.203406
55 25.102953
56 25.063548
57 25.059190
58 25.001982
59 24.973005
60 24.873175
61 24.864788
62 24.843159
63 24.836275
64 24.829384
65 24.750858
66 24.709784
67 24.663743
68 24.662206
69 24.653527
70 24.639641
71 24.499083
72 24.472368
73 24.465002
74 24.415143
75 24.414510
76 24.401871
77 24.377860
78 24.335427
79 24.331496
80 24.276251
81 24.257431
82 24.202490
83 24.189268
84 24.154691
85 24.082022
86 24.064350
87 24.027750
88 24.026702
89 23.837653
90 23.821399
91 23.805849
92 23.800343
93 23.780222
94 23.747607
95 23.740031
96 23.717593
97 23.686835
98 23.616357
99 23.607921
100 23.594912
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #88 of 103
0% 100%
|==| DONE
Top 143 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #88 of 103
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 88 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.882 0.124 0.260 +20.16 3.52 0 1 28.16/ 28.16
2 3 0.169 0.071 0.212 +20.03 3.56 7 1 28.34/ 28.34
3 4 0.655 0.959 0.959 +19.68 3.55 8 1 28.28/ 28.28
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.159065 1
2 20.032147 1
3 19.677934 1
$$
SET #8 of 32 TRIAL #89 of 103
-----------------------------
Search Euler = 78.0 68.7 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3393
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4209 (5.22)
Highest Score (Z-score): 33.4821 (4.41)
Lowest Score (Z-score): -12.3229 (-4.35)
Finding symmetry equivalents...
Done
907 unique interpolated peaks in FTF
Storing points...
Done
907 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.494 0.076 0.060 33.5971 4.44
2 0.494 0.076 0.059 33.5815 4.43
3 0.713 0.003 0.997 32.8000 4.28
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.597058
2 33.581522
3 32.799964
4 32.265071
5 32.256112
6 31.598580
7 30.729966
8 30.106954
9 29.901593
10 29.283900
11 29.080925
12 28.940353
13 28.913569
14 28.904155
15 28.902327
16 28.902199
17 28.897361
18 28.843072
19 28.818006
20 28.689946
21 28.667297
22 28.587382
23 28.382948
24 27.947762
25 27.940459
26 27.893696
27 27.716015
28 27.458350
29 27.415289
30 27.389862
31 27.381646
32 27.367871
33 27.326469
34 27.321189
35 27.300444
36 27.292580
37 27.199766
38 27.133362
39 26.975736
40 26.966790
41 26.896211
42 26.871492
43 26.853873
44 26.791389
45 26.790233
46 26.569081
47 26.514782
48 26.458658
49 26.457869
50 26.419478
51 26.415533
52 26.386291
53 26.379535
54 26.374491
55 26.368535
56 26.319110
57 26.314871
58 26.312768
59 26.311514
60 26.309707
61 26.212457
62 26.196027
63 26.188030
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #89 of 103
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #89 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.429 0.719 0.982 +22.17 4.18 0 2 32.27/ 32.27
2 2 0.494 0.076 0.059 +21.65 4.43 7 2 33.58/ 33.60
3 3 0.713 0.003 0.997 +21.06 4.28 6 1 32.80/ 32.80
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.166113 2
2 21.652400 2
3 21.055549 1
$$
SET #8 of 32 TRIAL #90 of 103
-----------------------------
Search Euler = 249.8 82.3 342.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.56
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4137 (4.79)
Highest Score (Z-score): 32.0146 (4.30)
Lowest Score (Z-score): -6.86774 (-3.82)
Finding symmetry equivalents...
Done
908 unique interpolated peaks in FTF
Storing points...
Done
908 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.133 0.565 0.201 32.1277 4.33
2 0.143 0.580 0.210 31.4723 4.19
3 0.443 0.583 0.214 30.5530 4.00
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.127697
2 31.472284
3 30.552954
4 29.712298
5 29.387666
6 28.960048
7 28.875629
8 28.455354
9 28.406986
10 28.344711
11 27.859533
12 27.837668
13 27.736897
14 27.459259
15 27.328750
16 27.168725
17 27.134567
18 27.122280
19 27.084468
20 27.079704
21 27.046797
22 26.863696
23 26.854517
24 26.849935
25 26.846708
26 26.845008
27 26.836538
28 26.809669
29 26.783095
30 26.775729
31 26.760266
32 26.756967
33 26.660756
34 26.639147
35 26.588811
36 26.584755
37 26.564578
38 26.564074
39 26.555985
40 26.517750
41 26.489819
42 26.482817
43 26.376229
44 26.358149
45 26.349172
46 26.300859
47 26.296885
48 26.238995
49 26.228855
50 26.183235
51 26.140827
52 26.132147
53 26.045601
54 25.858352
55 25.852539
56 25.847862
57 25.815041
58 25.807309
59 25.765906
60 25.743233
61 25.728148
62 25.727805
63 25.726963
64 25.724320
65 25.721607
66 25.567429
67 25.527932
68 25.517163
69 25.493501
70 25.401503
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #90 of 103
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #90 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.133 0.565 0.201 +23.58 4.33 0 2 32.13/ 32.13
2 3 0.443 0.583 0.214 +21.62 4.00 6 1 30.55/ 30.55
3 4 0.785 0.966 0.496 +21.39 3.82 13 2 29.71/ 29.71
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.575782 2
2 21.619494 1
3 21.389607 2
$$
SET #8 of 32 TRIAL #91 of 103
-----------------------------
Search Euler = 89.2 97.2 314.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8609
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1018 (4.82)
Highest Score (Z-score): 30.7456 (4.08)
Lowest Score (Z-score): -11.2669 (-4.64)
Finding symmetry equivalents...
Done
1045 unique interpolated peaks in FTF
Storing points...
Done
1045 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 94 sites over 67.5% of top
94 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.506 0.088 0.046 30.7708 4.08
2 0.098 0.067 0.539 30.3567 4.00
3 0.082 0.056 0.530 29.9179 3.91
#SITES = 94: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.770788
2 30.356676
3 29.917907
4 29.894524
5 29.759231
6 29.658953
7 29.129892
8 28.984256
9 28.976789
10 28.836945
11 28.707527
12 28.537626
13 28.251183
14 28.238259
15 28.108439
16 28.085365
17 28.084851
18 28.067062
19 28.042095
20 28.025531
21 27.845271
22 27.844420
23 27.839417
24 27.808270
25 27.760921
26 27.744960
27 27.715376
28 27.513825
29 27.446021
30 27.394222
31 27.082005
32 27.015891
33 26.994006
34 26.830730
35 26.823457
36 26.777916
37 26.721676
38 26.560158
39 26.450741
40 26.441889
41 26.228002
42 26.215845
43 26.146300
44 26.109924
45 26.090834
46 26.045646
47 26.029843
48 26.020481
49 25.944300
50 25.908497
51 25.894674
52 25.750286
53 25.710662
54 25.618094
55 25.574519
56 25.509288
57 25.442244
58 25.249750
59 25.233149
60 25.201470
61 25.172751
62 25.165546
63 25.152417
64 25.144624
65 25.130014
66 25.124521
67 25.052797
68 25.034373
69 25.005208
70 24.955563
71 24.909540
72 24.902677
73 24.868676
74 24.866013
75 24.852519
76 24.845178
77 24.820639
78 24.756974
79 24.739802
80 24.697167
81 24.682295
82 24.678410
83 24.676798
84 24.646277
85 24.643897
86 24.634239
87 24.629985
88 24.626363
89 24.618093
90 24.526849
91 24.450930
92 24.423555
93 24.409803
94 24.378731
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #91 of 103
0% 100%
|==| DONE
Top 94 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #91 of 103
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.082 0.056 0.530 +21.42 3.91 0 5 29.92/ 30.36
2 5 0.572 0.373 0.447 +20.93 3.87 10 1 29.76/ 29.76
3 10 0.705 0.173 0.588 +20.47 3.68 9 1 28.84/ 28.84
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.418619 5
2 20.925193 1
3 20.473550 1
$$
SET #8 of 32 TRIAL #92 of 103
-----------------------------
Search Euler = 26.1 163.2 267.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1468
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7861 (5.04)
Highest Score (Z-score): 32.6313 (4.33)
Lowest Score (Z-score): -7.75476 (-3.68)
Finding symmetry equivalents...
Done
943 unique interpolated peaks in FTF
Storing points...
Done
943 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.647 0.092 0.604 32.7917 4.37
2 0.896 0.653 0.985 30.7897 3.97
3 0.934 0.947 0.006 30.4633 3.90
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.791667
2 30.789724
3 30.463350
4 30.440333
5 30.118068
6 29.913047
7 29.898739
8 29.812941
9 29.799934
10 29.576312
11 29.574304
12 29.573892
13 29.526189
14 28.930254
15 28.923420
16 28.914112
17 28.223798
18 27.573023
19 27.553234
20 27.495393
21 27.452114
22 27.398981
23 27.383246
24 27.358619
25 27.316522
26 27.277267
27 27.270598
28 26.928383
29 26.923521
30 26.885874
31 26.874483
32 26.867339
33 26.842290
34 26.689460
35 26.609442
36 26.603340
37 26.589650
38 26.580254
39 26.560499
40 26.533784
41 26.528062
42 26.527513
43 26.488258
44 26.470374
45 26.455530
46 26.439019
47 26.437696
48 26.426601
49 26.423688
50 26.380610
51 26.367902
52 26.366983
53 26.316676
54 26.170619
55 26.144507
56 26.130622
57 25.993596
58 25.986445
59 25.885590
60 25.853955
61 25.828775
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #92 of 103
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #92 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.647 0.092 0.604 +22.56 4.37 0 1 32.79/ 32.79
2 4 0.934 0.947 0.006 +21.80 3.90 14 2 30.44/ 30.46
3 2 0.896 0.653 0.985 +21.06 3.97 12 1 30.79/ 30.79
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.559236 1
2 21.798397 2
3 21.062539 1
$$
SET #8 of 32 TRIAL #93 of 103
-----------------------------
Search Euler = 264.7 65.3 327.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0637
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3517 (4.72)
Highest Score (Z-score): 31.2692 (4.22)
Lowest Score (Z-score): -6.03738 (-3.69)
Finding symmetry equivalents...
Done
987 unique interpolated peaks in FTF
Storing points...
Done
987 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.338 0.345 0.644 31.3746 4.25
2 0.825 0.938 0.554 30.8670 4.14
3 0.806 0.927 0.547 30.3526 4.03
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.374597
2 30.867021
3 30.352596
4 30.049237
5 29.631209
6 29.631100
7 29.618076
8 29.380543
9 29.366535
10 28.875511
11 28.762816
12 28.696769
13 27.850150
14 27.744629
15 27.740718
16 27.659815
17 27.411525
18 27.278151
19 27.267573
20 27.247524
21 27.198691
22 27.153126
23 27.137691
24 27.048488
25 26.911270
26 26.879662
27 26.854312
28 26.770711
29 26.715566
30 26.671563
31 26.610537
32 26.584507
33 26.551686
34 26.392869
35 26.288098
36 26.285431
37 26.241783
38 26.232772
39 26.218332
40 26.105374
41 26.093961
42 26.077074
43 25.969144
44 25.949403
45 25.935062
46 25.929347
47 25.902595
48 25.881280
49 25.771234
50 25.660187
51 25.436857
52 25.363984
53 25.320180
54 25.299843
55 25.223912
56 25.163409
57 25.124277
58 25.113045
59 25.090408
60 25.080886
61 25.075680
62 25.060603
63 25.058478
64 25.037806
65 25.036075
66 24.956014
67 24.933364
68 24.927345
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #93 of 103
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #93 of 103
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.338 0.345 0.644 +22.65 4.25 0 1 31.37/ 31.37
2 4 0.785 0.927 0.539 +21.89 3.97 10 1 30.05/ 30.05
3 2 0.825 0.938 0.554 +21.88 4.14 9 2 30.87/ 30.87
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.647020 1
2 21.887011 1
3 21.876446 2
$$
SET #8 of 32 TRIAL #94 of 103
-----------------------------
Search Euler = 39.0 168.2 277.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1989
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2615 (4.95)
Highest Score (Z-score): 31.1563 (4.02)
Lowest Score (Z-score): -7.88199 (-3.87)
Finding symmetry equivalents...
Done
896 unique interpolated peaks in FTF
Storing points...
Done
896 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.928 0.943 0.005 31.3236 4.05
2 0.927 0.942 0.004 31.3033 4.05
3 0.644 0.089 0.603 30.7526 3.94
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.323566
2 31.303329
3 30.752602
4 30.194586
5 30.090319
6 29.924682
7 29.919288
8 29.695913
9 29.657424
10 29.481434
11 28.762068
12 28.451385
13 28.167776
14 28.147868
15 28.093914
16 27.860310
17 27.590386
18 27.582927
19 27.537788
20 27.434298
21 27.417591
22 27.413425
23 27.407931
24 27.394096
25 27.369231
26 27.351866
27 27.344481
28 27.202022
29 27.110988
30 27.061460
31 27.011510
32 26.992366
33 26.742619
34 26.742132
35 26.708071
36 26.524207
37 26.513050
38 26.494635
39 26.489441
40 26.476850
41 26.461222
42 26.403427
43 26.320024
44 26.309163
45 26.286575
46 26.183740
47 26.142436
48 26.125296
49 26.108736
50 26.068021
51 26.042234
52 26.039672
53 25.975438
54 25.960218
55 25.934795
56 25.926728
57 25.832868
58 25.811655
59 25.772624
60 25.740747
61 25.739417
62 25.731356
63 25.728342
64 25.669412
65 25.647212
66 25.602044
67 25.498688
68 25.458042
69 25.448851
70 25.443813
71 25.373418
72 25.365673
73 25.359385
74 25.357022
75 25.351627
76 25.350541
77 25.345312
78 25.255045
79 25.199072
80 25.182292
81 25.121086
82 25.111790
83 25.086181
84 25.085981
85 25.080725
86 24.989804
87 24.962375
88 24.956792
89 24.948971
90 24.913289
91 24.899787
92 24.830727
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #94 of 103
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #94 of 103
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.928 0.943 0.005 +22.67 4.05 0 2 31.32/ 31.32
2 3 0.644 0.089 0.603 +20.72 3.94 14 2 30.75/ 30.75
3 4 0.462 0.026 0.418 +20.28 3.82 14 2 30.19/ 30.19
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.668349 2
2 20.722442 2
3 20.278070 2
$$
SET #8 of 32 TRIAL #95 of 103
-----------------------------
Search Euler = 138.5 7.9 258.9, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1183
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.068 (4.74)
Highest Score (Z-score): 32.4868 (4.52)
Lowest Score (Z-score): -8.89869 (-4.21)
Finding symmetry equivalents...
Done
932 unique interpolated peaks in FTF
Storing points...
Done
932 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.139 0.082 0.478 32.5197 4.53
2 0.780 0.323 0.993 32.1652 4.45
3 0.139 0.092 0.485 31.8955 4.40
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.519675
2 32.165233
3 31.895485
4 31.819007
5 31.790484
6 31.369295
7 28.910265
8 28.897295
9 28.750129
10 28.736773
11 28.675661
12 28.617409
13 28.401788
14 28.361134
15 28.229053
16 28.216814
17 28.188340
18 28.159478
19 28.050010
20 27.686438
21 27.675806
22 27.509562
23 27.445206
24 27.378399
25 27.337028
26 27.122540
27 27.076079
28 27.030077
29 27.006737
30 26.962916
31 26.895023
32 26.894397
33 26.888811
34 26.792856
35 26.789624
36 26.764244
37 26.742709
38 26.733671
39 26.652532
40 26.590793
41 26.522655
42 26.339286
43 26.339264
44 26.293750
45 26.160824
46 26.023691
47 26.020796
48 25.953571
49 25.887334
50 25.848046
51 25.800431
52 25.681684
53 25.566556
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #95 of 103
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #95 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.780 0.323 0.993 +23.18 4.45 0 1 32.17/ 32.17
2 5 0.280 0.576 0.983 +22.75 4.37 9 2 31.79/ 31.82
3 1 0.139 0.082 0.478 +22.49 4.53 16 2 32.52/ 32.52
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.181475 1
2 22.748059 2
3 22.490705 2
$$
SET #8 of 32 TRIAL #96 of 103
-----------------------------
Search Euler = 273.4 110.7 118.2, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7369
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6786 (4.73)
Highest Score (Z-score): 32.3248 (4.37)
Lowest Score (Z-score): -7.35698 (-4.03)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.031 0.043 0.957 32.4691 4.40
2 0.030 0.043 0.957 32.4555 4.40
3 0.278 0.640 0.988 30.9155 4.07
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.469054
2 32.455463
3 30.915508
4 30.517586
5 29.906320
6 29.901434
7 29.878689
8 29.815748
9 29.757700
10 29.587653
11 29.587608
12 29.270087
13 29.070206
14 29.068364
15 29.062662
16 28.751004
17 28.686048
18 27.628292
19 27.021905
20 26.993270
21 26.927767
22 26.921373
23 26.894336
24 26.887644
25 26.849734
26 26.788665
27 26.766312
28 26.761631
29 26.638414
30 26.557123
31 26.536420
32 26.513198
33 26.511417
34 26.489685
35 26.485522
36 26.463830
37 26.454681
38 26.454635
39 26.390849
40 26.132054
41 26.129669
42 26.117870
43 26.069830
44 26.058187
45 25.993640
46 25.957710
47 25.910840
48 25.888153
49 25.879570
50 25.868092
51 25.839563
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #96 of 103
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #96 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.278 0.640 0.988 +21.48 4.07 0 1 30.92/ 30.92
2 2 0.030 0.043 0.957 +20.75 4.40 11 2 32.46/ 32.47
3 4 0.351 1.000 0.067 +20.70 3.99 7 2 30.52/ 30.52
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.479364 1
2 20.752290 2
3 20.701428 2
$$
SET #8 of 32 TRIAL #97 of 103
-----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3768
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4974 (4.86)
Highest Score (Z-score): 33.2067 (4.47)
Lowest Score (Z-score): -6.83461 (-3.78)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.620 0.095 0.016 33.3355 4.50
2 0.606 0.084 0.012 32.8331 4.39
3 0.025 0.018 0.619 32.0445 4.23
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.335495
2 32.833058
3 32.044521
4 29.467717
5 29.459536
6 29.449142
7 29.328303
8 29.275235
9 28.741850
10 28.477516
11 28.447530
12 27.801282
13 27.781550
14 27.779091
15 27.763991
16 27.752859
17 27.510209
18 27.484061
19 27.293498
20 27.121944
21 26.963243
22 26.847323
23 26.845127
24 26.831446
25 26.708787
26 26.664408
27 26.650769
28 26.632557
29 26.598283
30 26.589111
31 26.356700
32 26.318206
33 26.306002
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #97 of 103
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #97 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.620 0.095 0.016 +23.77 4.50 0 2 33.34/ 33.34
2 3 0.025 0.018 0.619 +23.01 4.23 15 1 32.04/ 32.04
3 4 0.748 0.999 0.600 +20.48 3.70 12 1 29.47/ 29.47
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.771196 2
2 23.011923 1
3 20.481659 1
$$
SET #8 of 32 TRIAL #98 of 103
-----------------------------
Search Euler = 75.9 72.0 336.5, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8602
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.85709 (5.23)
Highest Score (Z-score): 34.3624 (4.68)
Lowest Score (Z-score): -14.7583 (-4.70)
Finding symmetry equivalents...
Done
824 unique interpolated peaks in FTF
Storing points...
Done
824 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.429 0.717 0.974 34.5091 4.71
2 0.172 0.074 0.671 32.4186 4.31
3 0.172 0.073 0.671 32.4045 4.31
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.509112
2 32.418556
3 32.404508
4 32.192756
5 32.182193
6 30.434087
7 30.431931
8 30.430744
9 30.423513
10 29.976528
11 29.462659
12 29.110314
13 29.100113
14 29.007208
15 28.936765
16 28.813948
17 28.806255
18 28.773482
19 28.764183
20 28.757589
21 28.736933
22 28.714375
23 28.670430
24 28.662980
25 28.433928
26 28.415603
27 28.111589
28 28.111141
29 28.082562
30 27.977746
31 27.966390
32 27.823345
33 27.772644
34 27.761369
35 27.572544
36 27.556883
37 27.424994
38 27.403187
39 27.375069
40 27.344956
41 27.311713
42 27.084685
43 27.041282
44 26.901533
45 26.874933
46 26.823682
47 26.765548
48 26.742849
49 26.730699
50 26.712364
51 26.681057
52 26.658472
53 26.592867
54 26.502891
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #98 of 103
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #98 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.429 0.717 0.974 +24.55 4.71 0 1 34.51/ 34.51
2 3 0.172 0.073 0.671 +22.31 4.31 12 2 32.40/ 32.42
3 7 0.912 0.074 0.683 +20.72 3.93 12 2 30.43/ 30.43
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.548882 1
2 22.314644 2
3 20.724094 2
$$
SET #8 of 32 TRIAL #99 of 103
-----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3069
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.1634 (5.22)
Highest Score (Z-score): 34.6877 (4.70)
Lowest Score (Z-score): -11.5146 (-4.15)
Finding symmetry equivalents...
Done
913 unique interpolated peaks in FTF
Storing points...
Done
913 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.020 0.575 0.048 34.8414 4.73
2 0.493 0.085 0.067 33.1859 4.41
3 0.873 0.587 0.565 30.6523 3.93
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.841392
2 33.185890
3 30.652327
4 29.884630
5 29.834143
6 29.167447
7 29.138196
8 28.874988
9 28.852922
10 28.787467
11 28.766488
12 28.750076
13 28.610051
14 28.589330
15 28.452365
16 28.435140
17 28.264402
18 28.036215
19 28.034852
20 27.956305
21 27.953740
22 27.874602
23 27.864126
24 27.849559
25 27.821307
26 27.820602
27 27.756192
28 27.748684
29 27.660448
30 27.638035
31 27.600687
32 27.472780
33 27.470527
34 27.456931
35 27.396276
36 27.338196
37 27.229059
38 27.122187
39 27.048521
40 27.027348
41 27.015428
42 26.978062
43 26.886156
44 26.880772
45 26.859188
46 26.823819
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #99 of 103
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #99 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.020 0.575 0.048 +23.54 4.73 0 1 34.84/ 34.84
2 2 0.493 0.085 0.067 +20.77 4.41 10 1 33.19/ 33.19
3 7 0.345 0.154 0.470 +19.54 3.64 13 2 29.14/ 29.17
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.535219 1
2 20.769974 1
3 19.543995 2
$$
SET #8 of 32 TRIAL #100 of 103
------------------------------
Search Euler = 43.0 171.8 260.3, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3548
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9476 (4.67)
Highest Score (Z-score): 30.4772 (3.97)
Lowest Score (Z-score): -9.01444 (-4.49)
Finding symmetry equivalents...
Done
993 unique interpolated peaks in FTF
Storing points...
Done
993 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 99 sites over 67.5% of top
99 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.883 0.611 0.123 30.5044 3.97
2 0.884 0.611 0.123 30.4603 3.96
3 0.616 0.088 0.100 29.9792 3.86
#SITES = 99: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.504393
2 30.460273
3 29.979162
4 29.893176
5 29.853961
6 29.632248
7 29.617280
8 29.571958
9 28.856774
10 28.856221
11 28.854771
12 28.844877
13 28.533280
14 28.438427
15 28.383547
16 28.111196
17 28.054332
18 27.997735
19 27.961427
20 27.944785
21 27.660936
22 27.629980
23 27.056027
24 27.050300
25 27.047409
26 27.015788
27 26.978078
28 26.928953
29 26.879013
30 26.736423
31 26.695814
32 26.632107
33 26.610338
34 26.596166
35 26.594307
36 26.593124
37 26.587522
38 26.553754
39 26.461500
40 26.433445
41 26.426226
42 26.398295
43 26.351625
44 26.270660
45 26.238512
46 26.187346
47 26.142536
48 26.131562
49 26.054259
50 25.955109
51 25.829516
52 25.741169
53 25.733380
54 25.681798
55 25.601510
56 25.577776
57 25.565022
58 25.509091
59 25.412389
60 25.379787
61 25.371221
62 25.335453
63 25.183744
64 25.116871
65 25.093037
66 25.087893
67 25.085448
68 25.079625
69 25.067548
70 25.053605
71 25.028331
72 25.013586
73 24.983727
74 24.983076
75 24.981715
76 24.972435
77 24.951161
78 24.932736
79 24.927099
80 24.870854
81 24.851362
82 24.821122
83 24.819925
84 24.810455
85 24.794533
86 24.698674
87 24.691373
88 24.670274
89 24.659060
90 24.643621
91 24.528054
92 24.524234
93 24.516140
94 24.506148
95 24.503585
96 24.493513
97 24.487203
98 24.475013
99 24.474411
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #100 of 103
0% 100%
|==| DONE
Top 99 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #100 of 103
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.883 0.611 0.123 +21.26 3.97 0 2 30.50/ 30.50
2 3 0.616 0.088 0.100 +20.71 3.86 9 1 29.98/ 29.98
3 4 0.660 0.951 0.454 +20.05 3.84 13 2 29.89/ 29.89
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.257964 2
2 20.706326 1
3 20.052602 2
$$
SET #8 of 32 TRIAL #101 of 103
------------------------------
Search Euler = 271.4 109.1 129.7, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4937
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.1269 (5.18)
Highest Score (Z-score): 32.857 (4.39)
Lowest Score (Z-score): -9.28847 (-3.75)
Finding symmetry equivalents...
Done
916 unique interpolated peaks in FTF
Storing points...
Done
916 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.195 0.061 0.466 32.9191 4.40
2 0.195 0.061 0.466 32.8632 4.39
3 0.061 0.058 0.952 32.1824 4.26
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.919144
2 32.863205
3 32.182367
4 31.560173
5 31.538839
6 30.976094
7 30.411586
8 30.406204
9 29.758775
10 29.607671
11 29.376374
12 29.341478
13 29.056564
14 28.880895
15 28.864110
16 28.839618
17 28.834795
18 28.530014
19 28.529444
20 28.363878
21 28.324893
22 28.159299
23 28.146289
24 28.080732
25 28.065315
26 28.027823
27 27.932836
28 27.821493
29 27.798977
30 27.531666
31 27.527753
32 27.343115
33 27.300196
34 27.294779
35 27.217896
36 27.023104
37 27.002923
38 26.982920
39 26.976743
40 26.920811
41 26.586079
42 26.541779
43 26.228701
44 26.180708
45 26.144417
46 26.130272
47 26.121911
48 26.117043
49 26.103595
50 25.962974
51 25.903285
52 25.803488
53 25.792119
54 25.768137
55 25.737827
56 25.626961
57 25.569381
58 25.551017
59 25.528778
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #101 of 103
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #101 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.195 0.061 0.466 +21.92 4.40 0 2 32.92/ 32.92
2 5 0.696 0.138 0.495 +20.92 4.14 10 2 31.54/ 31.56
3 6 0.095 0.197 0.373 +20.13 4.03 5 1 30.98/ 30.98
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.922177 2
2 20.920081 2
3 20.130869 1
$$
SET #8 of 32 TRIAL #102 of 103
------------------------------
Search Euler = 229.7 176.2 100.1, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6569
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7926 (4.86)
Highest Score (Z-score): 33.3878 (4.65)
Lowest Score (Z-score): -11.8619 (-4.67)
Finding symmetry equivalents...
Done
961 unique interpolated peaks in FTF
Storing points...
Done
961 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.622 0.958 0.998 33.5444 4.69
2 0.615 0.946 0.992 33.0912 4.59
3 0.089 0.735 0.987 31.9138 4.35
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.544423
2 33.091218
3 31.913842
4 31.879914
5 30.025020
6 29.969976
7 29.044584
8 28.704121
9 28.684923
10 28.498758
11 28.496796
12 28.443598
13 28.009594
14 27.996802
15 27.960783
16 27.800386
17 27.741808
18 27.730319
19 27.548783
20 27.525416
21 27.491885
22 27.468993
23 27.395350
24 27.357061
25 27.330335
26 27.320957
27 27.201923
28 27.157506
29 27.119867
30 27.097432
31 27.075007
32 26.782651
33 26.661464
34 26.542301
35 26.516454
36 26.394817
37 26.390408
38 26.374080
39 26.351231
40 26.338392
41 26.254380
42 26.237296
43 26.160108
44 26.157041
45 26.151453
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #102 of 103
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #102 of 103
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.622 0.958 0.998 +22.88 4.69 0 2 33.54/ 33.54
2 3 0.089 0.735 0.987 +22.68 4.35 10 2 31.91/ 31.91
3 5 0.928 0.044 0.403 +21.76 3.96 11 2 30.03/ 30.03
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.880973 2
2 22.681796 2
3 21.762682 2
$$
SET #8 of 32 TRIAL #103 of 103
------------------------------
Search Euler = 268.0 95.8 320.8, Ensemble = autoMR
ANNOTATION: RFZ=3.5 TFZ=* PAK=0 LLG=9
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.4 171.4 249.8 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.92562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3057
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1868 (4.61)
Highest Score (Z-score): 30.8294 (4.26)
Lowest Score (Z-score): -7.13727 (-3.97)
Finding symmetry equivalents...
Done
911 unique interpolated peaks in FTF
Storing points...
Done
911 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.679 0.953 0.963 30.9221 4.28
2 0.678 0.951 0.963 30.8957 4.27
3 0.953 0.347 0.458 29.8920 4.06
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.922149
2 30.895717
3 29.891991
4 29.865227
5 29.769688
6 29.718738
7 28.883732
8 28.804412
9 28.767438
10 28.636379
11 28.600404
12 28.595077
13 28.204537
14 28.142002
15 27.928023
16 27.875828
17 27.222699
18 27.200168
19 27.046086
20 27.038055
21 26.536957
22 26.517838
23 26.440904
24 26.393555
25 26.363382
26 26.327639
27 26.170716
28 26.105223
29 25.913231
30 25.344394
31 25.304087
32 25.239725
33 25.213824
34 25.204226
35 25.184725
36 25.156635
37 25.063033
38 25.057602
39 25.053233
40 25.046096
41 25.025279
42 25.011396
43 25.007066
44 25.003418
45 24.968896
46 24.951595
47 24.946850
48 24.920823
49 24.897372
50 24.877815
51 24.856653
52 24.854615
53 24.821046
54 24.811969
55 24.686853
56 24.682379
57 24.679924
58 24.652588
59 24.611232
60 24.595541
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #8 of 32 TRIAL #103 of 103
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #8 of 32 TRIAL #103 of 103
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.678 0.951 0.963 +21.86 4.27 0 2 30.90/ 30.92
2 6 0.358 0.173 0.009 +21.45 4.02 10 2 29.72/ 29.77
3 4 0.952 0.346 0.458 +21.15 4.05 13 2 29.87/ 29.89
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.861084 2
2 21.447218 2
3 21.148437 2
$$
-----------------------------
TRANSLATION FUNCTION #9 OF 32
-----------------------------
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Set #9: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
This TF set has 116 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 269.9 71.6 319.6 autoMR
3 274.2 74.3 315.1 autoMR
4 267.4 74.6 315.5 autoMR
5 272.3 79.7 138.5 autoMR
6 94.8 110.2 145.0 autoMR
7 90.9 107.3 140.7 autoMR
8 273.3 88.9 142.0 autoMR
9 275.2 74.5 129.5 autoMR
10 268.2 66.7 321.1 autoMR
11 87.3 80.5 137.5 autoMR
12 94.0 70.0 127.5 autoMR
13 92.7 113.1 132.4 autoMR
14 272.3 113.4 140.5 autoMR
15 89.9 104.7 127.6 autoMR
16 275.7 92.4 145.2 autoMR
17 280.4 97.0 146.9 autoMR
18 273.2 109.3 146.2 autoMR
19 260.8 111.9 318.6 autoMR
20 96.0 74.1 130.0 autoMR
21 95.0 115.3 146.2 autoMR
22 89.5 73.6 138.8 autoMR
23 274.0 103.6 145.9 autoMR
24 277.4 95.4 141.1 autoMR
25 272.9 68.3 129.7 autoMR
26 252.1 7.5 154.0 autoMR
27 93.9 112.4 150.1 autoMR
28 277.1 82.1 127.1 autoMR
29 291.4 10.5 120.2 autoMR
30 90.6 107.5 123.3 autoMR
31 271.0 16.2 137.9 autoMR
32 61.3 109.5 332.1 autoMR
33 60.4 114.7 331.2 autoMR
34 202.1 172.1 256.5 autoMR
35 97.8 63.4 136.4 autoMR
36 273.0 114.5 130.3 autoMR
37 82.8 32.2 142.7 autoMR
38 255.4 111.4 326.3 autoMR
39 89.0 67.2 321.7 autoMR
40 271.3 112.3 150.4 autoMR
41 260.4 71.5 327.7 autoMR
42 207.7 8.6 192.8 autoMR
43 261.2 113.1 312.0 autoMR
44 94.5 64.6 126.5 autoMR
45 256.3 108.5 322.1 autoMR
46 193.5 7.3 216.1 autoMR
47 91.0 40.4 141.4 autoMR
48 55.6 115.3 332.2 autoMR
49 259.3 118.9 320.0 autoMR
50 276.6 64.7 143.0 autoMR
51 39.8 158.1 286.2 autoMR
52 81.2 71.9 328.2 autoMR
53 145.6 2.6 255.2 autoMR
54 70.9 108.0 329.9 autoMR
55 61.1 111.8 327.0 autoMR
56 58.8 106.4 336.1 autoMR
57 345.0 2.4 63.7 autoMR
58 76.4 114.5 322.2 autoMR
59 294.5 14.5 120.8 autoMR
60 268.2 87.9 143.4 autoMR
61 75.0 112.8 328.4 autoMR
62 44.3 163.9 284.2 autoMR
63 84.3 24.9 141.2 autoMR
64 96.5 32.6 131.4 autoMR
65 296.6 4.1 103.0 autoMR
66 327.3 8.7 82.4 autoMR
67 249.8 82.3 342.8 autoMR
68 277.0 74.8 120.8 autoMR
69 246.6 81.3 349.9 autoMR
70 240.6 85.6 356.7 autoMR
71 255.1 80.7 332.2 autoMR
72 82.9 72.2 320.4 autoMR
73 52.4 166.1 281.8 autoMR
74 199.7 172.7 248.8 autoMR
75 245.4 84.2 354.4 autoMR
76 95.3 12.5 120.8 autoMR
77 35.2 161.6 285.5 autoMR
78 84.4 19.5 134.1 autoMR
79 96.0 73.2 123.0 autoMR
80 26.1 163.2 267.1 autoMR
81 252.9 87.0 333.0 autoMR
82 138.5 7.9 258.9 autoMR
83 99.3 16.5 120.5 autoMR
84 270.6 91.6 146.4 autoMR
85 83.5 67.0 329.8 autoMR
86 319.7 14.8 102.0 autoMR
87 90.0 144.1 318.0 autoMR
88 203.3 171.5 263.0 autoMR
89 273.4 117.3 125.9 autoMR
90 242.5 80.3 357.0 autoMR
91 93.8 8.5 118.6 autoMR
92 264.7 65.3 327.5 autoMR
93 78.6 78.4 329.1 autoMR
94 43.5 171.0 266.1 autoMR
95 95.3 108.4 122.0 autoMR
96 243.2 12.3 169.2 autoMR
97 73.4 164.9 301.6 autoMR
98 236.1 89.9 354.6 autoMR
99 48.5 165.0 283.1 autoMR
100 100.9 118.7 141.7 autoMR
101 78.1 80.0 323.1 autoMR
102 288.0 84.1 148.8 autoMR
103 235.8 87.0 359.1 autoMR
104 96.9 124.1 133.9 autoMR
105 70.1 113.4 329.3 autoMR
106 91.0 105.7 117.3 autoMR
107 270.3 80.5 307.3 autoMR
108 267.2 111.2 126.6 autoMR
109 87.2 86.5 145.4 autoMR
110 263.9 156.1 310.1 autoMR
111 256.9 70.4 334.3 autoMR
112 243.7 86.6 349.2 autoMR
113 68.4 104.7 333.5 autoMR
114 68.8 11.5 144.7 autoMR
115 94.4 130.7 133.2 autoMR
116 262.7 84.4 312.9 autoMR
SET #9 of 32 TRIAL #1 of 116
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4499
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.8019 (4.78)
Highest Score (Z-score): 35.7434 (3.96)
Lowest Score (Z-score): -3.04227 (-4.15)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.634 0.500 0.049 35.8395 3.98
2 0.677 0.949 0.820 35.6374 3.94
3 0.127 0.467 0.040 35.1420 3.84
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.839499
2 35.637436
3 35.142049
4 35.136921
5 35.130610
6 35.117032
7 34.795668
8 34.501160
9 34.092992
10 33.689100
11 32.872775
12 32.872642
13 32.798662
14 32.774355
15 32.643650
16 32.419138
17 32.393853
18 32.338403
19 31.973147
20 31.876161
21 31.693892
22 31.672554
23 31.634569
24 31.550113
25 31.492670
26 31.491826
27 31.458190
28 31.451101
29 31.421071
30 31.416413
31 31.258770
32 31.256644
33 31.253004
34 31.158029
35 31.146489
36 31.122264
37 31.099285
38 31.067213
39 31.054013
40 31.015922
41 31.005314
42 30.990740
43 30.989370
44 30.982894
45 30.823701
46 30.802745
47 30.790313
48 30.765720
49 30.758386
50 30.749795
51 30.735717
52 30.654227
53 30.627229
54 30.597275
55 30.594880
56 30.581804
57 30.561420
58 30.541153
59 30.506478
60 30.462210
61 30.461135
62 30.412702
63 30.228853
64 30.213422
65 30.210073
66 30.202491
67 30.187388
68 30.155417
69 30.136458
70 29.962856
71 29.954532
72 29.953149
73 29.945522
74 29.923592
75 29.917207
76 29.906989
77 29.893925
78 29.893235
79 29.878821
80 29.862644
81 29.790940
82 29.744202
83 29.735687
84 29.703006
85 29.697060
86 29.663803
87 29.657187
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #1 of 116
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #1 of 116
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.677 0.949 0.820 +26.67 3.94 0 1 35.64/ 35.64
2 10 0.361 0.751 0.008 +24.91 3.53 9 1 33.69/ 33.69
3 8 0.443 0.069 0.971 +24.88 3.70 8 1 34.50/ 34.50
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.673010 1
2 24.905741 1
3 24.877370 1
$$
SET #9 of 32 TRIAL #2 of 116
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.822
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4428 (4.71)
Highest Score (Z-score): 35.8571 (4.12)
Lowest Score (Z-score): -5.31272 (-4.61)
Finding symmetry equivalents...
Done
917 unique interpolated peaks in FTF
Storing points...
Done
917 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.041 0.083 0.737 36.0038 4.15
2 0.040 0.083 0.737 35.9805 4.14
3 0.451 0.683 0.003 35.8247 4.11
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.003821
2 35.980478
3 35.824687
4 34.559355
5 34.348866
6 34.341273
7 33.829844
8 33.602997
9 32.776387
10 32.747524
11 32.512636
12 32.453542
13 32.433020
14 32.386927
15 32.350552
16 32.315763
17 32.296963
18 32.294166
19 31.967217
20 31.541964
21 31.506215
22 31.227589
23 31.155943
24 31.150507
25 31.099799
26 31.088208
27 31.016048
28 31.002510
29 30.996124
30 30.957856
31 30.936662
32 30.910868
33 30.844881
34 30.748631
35 30.712569
36 30.690746
37 30.686219
38 30.674528
39 30.656365
40 30.592149
41 30.509883
42 30.507548
43 30.469437
44 30.468926
45 30.462862
46 30.448359
47 30.442799
48 30.413184
49 30.381106
50 30.358169
51 30.340589
52 30.326285
53 30.309888
54 30.308707
55 30.290396
56 30.267831
57 30.233704
58 30.222126
59 30.192512
60 30.189469
61 30.179986
62 30.155065
63 30.121813
64 30.108273
65 30.104227
66 30.015329
67 29.996893
68 29.955571
69 29.930254
70 29.923801
71 29.837620
72 29.804535
73 29.802905
74 29.785826
75 29.760384
76 29.744878
77 29.705813
78 29.693367
79 29.683780
80 29.668843
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #2 of 116
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #2 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.451 0.683 0.003 +27.01 4.11 0 1 35.82/ 35.82
2 1 0.041 0.083 0.737 +26.45 4.15 11 2 36.00/ 36.00
3 7 0.413 0.867 0.066 +25.47 3.69 4 2 33.83/ 33.83
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.013577 1
2 26.452813 2
3 25.469128 2
$$
SET #9 of 32 TRIAL #3 of 116
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.736
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7791 (4.70)
Highest Score (Z-score): 34.991 (3.87)
Lowest Score (Z-score): -5.21575 (-4.68)
Finding symmetry equivalents...
Done
954 unique interpolated peaks in FTF
Storing points...
Done
954 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 101 sites over 67.5% of top
101 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.454 0.685 0.002 35.0375 3.88
2 0.543 0.895 0.942 34.9318 3.86
3 0.543 0.895 0.943 34.8967 3.85
#SITES = 101: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.037526
2 34.931830
3 34.896719
4 34.773225
5 33.731057
6 33.722575
7 33.090185
8 32.716337
9 32.714736
10 32.687309
11 32.683142
12 32.676377
13 32.663185
14 32.637878
15 32.611439
16 32.515732
17 32.511290
18 32.499146
19 32.408568
20 32.391810
21 32.381517
22 32.356256
23 32.349574
24 32.345553
25 32.339212
26 32.326352
27 32.277317
28 32.272170
29 32.193295
30 32.152570
31 32.145484
32 31.900791
33 31.576700
34 31.553013
35 31.497996
36 31.495640
37 31.431331
38 31.418678
39 31.284342
40 31.273673
41 31.193355
42 31.183134
43 31.113322
44 31.104409
45 31.090942
46 31.033643
47 31.001942
48 30.993619
49 30.881227
50 30.852672
51 30.813859
52 30.798105
53 30.745657
54 30.722608
55 30.677000
56 30.623224
57 30.604428
58 30.479520
59 30.449852
60 30.440977
61 30.437895
62 30.374143
63 30.291764
64 30.260537
65 30.215838
66 30.078478
67 30.070267
68 30.045569
69 30.024763
70 30.002511
71 29.931670
72 29.904301
73 29.901039
74 29.803513
75 29.757634
76 29.685764
77 29.678520
78 29.656518
79 29.611326
80 29.597351
81 29.577238
82 29.535546
83 29.530239
84 29.483131
85 29.457532
86 29.455682
87 29.448372
88 29.434585
89 29.406848
90 29.398808
91 29.395046
92 29.384639
93 29.315155
94 29.278905
95 29.245446
96 29.224820
97 29.181663
98 29.181570
99 29.168617
100 29.115829
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #3 of 116
0% 100%
|==| DONE
Top 101 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #3 of 116
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.454 0.685 0.002 +25.47 3.88 0 1 35.04/ 35.04
2 3 0.543 0.895 0.943 +24.59 3.85 5 2 34.90/ 34.93
3 4 0.041 0.078 0.746 +24.57 3.83 11 1 34.77/ 34.77
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.469648 1
2 24.594385 2
3 24.565190 1
$$
SET #9 of 32 TRIAL #4 of 116
----------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0016
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.254 (4.70)
Highest Score (Z-score): 37.1521 (4.45)
Lowest Score (Z-score): -6.99139 (-4.95)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.050 0.093 0.745 37.1892 4.46
2 0.456 0.682 0.006 35.5501 4.11
3 0.422 0.876 0.070 34.7625 3.94
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.189222
2 35.550076
3 34.762525
4 34.759518
5 34.449339
6 34.225877
7 34.210783
8 34.128843
9 33.094944
10 33.077245
11 33.062830
12 32.759876
13 32.731314
14 32.670443
15 32.494556
16 32.382486
17 32.069881
18 32.058145
19 32.015220
20 31.945266
21 31.929272
22 31.797472
23 31.687272
24 31.619415
25 31.564364
26 31.496753
27 31.473014
28 31.418499
29 31.411724
30 31.408313
31 31.332456
32 31.221190
33 31.085801
34 31.009340
35 30.951325
36 30.927141
37 30.926495
38 30.826762
39 30.778861
40 30.755578
41 30.634612
42 30.621902
43 30.609238
44 30.591552
45 30.587800
46 30.569926
47 30.543764
48 30.535680
49 30.517530
50 30.459792
51 30.402965
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #4 of 116
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #4 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.050 0.093 0.745 +27.51 4.46 0 1 37.19/ 37.19
2 2 0.456 0.682 0.006 +26.68 4.11 11 1 35.55/ 35.55
3 4 0.422 0.876 0.071 +26.35 3.94 14 4 34.76/ 34.76
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.507442 1
2 26.679800 1
3 26.354019 4
$$
SET #9 of 32 TRIAL #5 of 116
----------------------------
Search Euler = 272.3 79.7 138.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5459
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0923 (4.83)
Highest Score (Z-score): 36.5255 (4.44)
Lowest Score (Z-score): -7.92772 (-4.77)
Finding symmetry equivalents...
Done
986 unique interpolated peaks in FTF
Storing points...
Done
986 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.902 0.907 0.939 36.5942 4.45
2 0.903 0.908 0.939 36.5832 4.45
3 0.343 0.640 0.054 35.3622 4.20
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.594153
2 36.583186
3 35.362226
4 35.316532
5 35.295562
6 35.290046
7 33.783343
8 33.037216
9 33.025319
10 32.976318
11 32.777048
12 32.135334
13 32.121337
14 32.068199
15 32.047891
16 31.953747
17 31.904184
18 31.870240
19 31.678172
20 31.663194
21 31.638930
22 31.537296
23 31.508965
24 31.258681
25 31.108888
26 31.093478
27 31.088193
28 31.081512
29 31.053814
30 30.800850
31 30.627337
32 30.612208
33 30.594112
34 30.327676
35 30.284108
36 30.283955
37 30.229598
38 30.122569
39 30.090177
40 30.085431
41 30.071664
42 30.029027
43 30.016162
44 29.997598
45 29.984691
46 29.936757
47 29.849964
48 29.846130
49 29.823426
50 29.799242
51 29.788465
52 29.781708
53 29.694044
54 29.683646
55 29.661368
56 29.651629
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #5 of 116
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #5 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.902 0.907 0.939 +26.63 4.45 0 2 36.59/ 36.59
2 3 0.343 0.640 0.054 +26.19 4.20 11 2 35.36/ 35.36
3 9 0.121 0.461 0.977 +24.41 3.71 10 2 33.03/ 33.04
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.631582 2
2 26.193583 2
3 24.410743 2
$$
SET #9 of 32 TRIAL #6 of 116
----------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3525
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0122 (4.65)
Highest Score (Z-score): 35.8118 (4.26)
Lowest Score (Z-score): -2.88409 (-4.06)
Finding symmetry equivalents...
Done
1000 unique interpolated peaks in FTF
Storing points...
Done
1000 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.663 0.978 0.982 35.8667 4.27
2 0.662 0.977 0.981 35.8444 4.27
3 0.624 0.505 0.062 34.1030 3.89
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.866650
2 35.844398
3 34.103042
4 34.041382
5 33.884065
6 33.361220
7 32.262474
8 32.229059
9 32.196076
10 32.196029
11 31.922050
12 31.897521
13 31.875791
14 31.829744
15 31.742512
16 31.733656
17 31.599216
18 31.594000
19 31.547952
20 31.281412
21 31.242228
22 31.241962
23 30.991874
24 30.906695
25 30.853597
26 30.836953
27 30.832983
28 30.735924
29 30.613604
30 30.577682
31 30.559894
32 30.554507
33 30.456091
34 30.441461
35 30.372905
36 30.350074
37 30.343787
38 30.304952
39 30.250283
40 30.235421
41 30.217863
42 30.202928
43 30.192277
44 30.169850
45 30.168300
46 30.048568
47 30.046048
48 30.042976
49 29.958666
50 29.914451
51 29.912846
52 29.909571
53 29.878863
54 29.857392
55 29.811097
56 29.804340
57 29.733525
58 29.632093
59 29.596601
60 29.586219
61 29.488831
62 29.440098
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #6 of 116
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #6 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.663 0.978 0.982 +27.36 4.27 0 2 35.87/ 35.87
2 5 0.401 0.467 0.792 +25.01 3.84 9 1 33.88/ 33.88
3 3 0.624 0.505 0.062 +24.51 3.89 10 2 34.10/ 34.10
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.359030 2
2 25.011798 1
3 24.509662 2
$$
SET #9 of 32 TRIAL #7 of 116
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.399
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1251 (4.66)
Highest Score (Z-score): 34.173 (3.87)
Lowest Score (Z-score): -4.34947 (-4.39)
Finding symmetry equivalents...
Done
1029 unique interpolated peaks in FTF
Storing points...
Done
1029 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.656 0.973 0.962 34.2351 3.89
2 0.627 0.509 0.053 33.9585 3.83
3 0.626 0.509 0.053 33.9006 3.81
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.235129
2 33.958534
3 33.900585
4 33.724251
5 33.280399
6 33.013159
7 32.970019
8 32.011361
9 32.001115
10 31.491132
11 31.480642
12 31.388820
13 31.361663
14 31.292499
15 31.182862
16 31.123913
17 31.098500
18 31.092549
19 31.008196
20 30.999068
21 30.990334
22 30.941540
23 30.729218
24 30.707919
25 30.694287
26 30.538342
27 30.517896
28 30.503524
29 30.485791
30 30.456330
31 30.455709
32 30.455309
33 30.406741
34 30.313356
35 30.305092
36 30.261024
37 30.246247
38 29.986287
39 29.974119
40 29.956409
41 29.927039
42 29.902268
43 29.902005
44 29.895051
45 29.888670
46 29.773004
47 29.757098
48 29.756973
49 29.745964
50 29.709513
51 29.703581
52 29.677860
53 29.670217
54 29.663265
55 29.657556
56 29.650374
57 29.627329
58 29.589729
59 29.528868
60 29.460809
61 29.447831
62 29.421148
63 29.414816
64 29.387732
65 29.383697
66 29.383039
67 29.362141
68 29.356015
69 29.315239
70 29.300482
71 29.299100
72 29.298927
73 29.296109
74 29.291862
75 29.274530
76 29.269850
77 29.238978
78 29.204314
79 29.188450
80 29.137299
81 29.128707
82 29.089456
83 29.004118
84 28.988486
85 28.974625
86 28.972203
87 28.957342
88 28.931689
89 28.917848
90 28.900445
91 28.895691
92 28.749412
93 28.682746
94 28.627320
95 28.622584
96 28.613877
97 28.597822
98 28.597389
99 28.575394
100 28.563431
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #7 of 116
0% 100%
|==| DONE
Top 109 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #7 of 116
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.669 0.983 0.974 +24.73 3.78 0 2 33.72/ 34.24
2 6 0.407 0.471 0.790 +23.62 3.62 9 2 33.01/ 33.01
3 2 0.627 0.509 0.053 +23.62 3.83 10 2 33.96/ 33.96
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.725711 2
2 23.620951 2
3 23.617594 2
$$
SET #9 of 32 TRIAL #8 of 116
----------------------------
Search Euler = 273.3 88.9 142.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1859
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2625 (4.99)
Highest Score (Z-score): 38.9447 (4.95)
Lowest Score (Z-score): -6.88565 (-4.24)
Finding symmetry equivalents...
Done
925 unique interpolated peaks in FTF
Storing points...
Done
925 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.920 0.925 0.945 39.0885 4.98
2 0.921 0.925 0.945 39.0801 4.98
3 0.120 0.464 0.975 37.0270 4.57
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.088477
2 39.080109
3 37.027014
4 36.998489
5 32.816814
6 32.757804
7 32.584260
8 32.171624
9 32.148252
10 32.117198
11 32.116625
12 31.485821
13 31.455609
14 31.224288
15 31.217502
16 31.160152
17 31.093264
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #8 of 116
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #8 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.120 0.464 0.975 +28.01 4.57 0 2 37.03/ 37.03
2 1 0.920 0.925 0.945 +28.00 4.98 10 2 39.09/ 39.09
3 5 0.320 0.625 0.058 +23.02 3.72 4 3 32.82/ 32.82
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.011050 2
2 27.996484 2
3 23.018180 3
$$
SET #9 of 32 TRIAL #9 of 116
----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4441
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.717 (4.63)
Highest Score (Z-score): 35.3202 (4.24)
Lowest Score (Z-score): -5.84386 (-4.66)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.342 0.638 0.041 35.4785 4.27
2 0.342 0.638 0.041 35.4662 4.27
3 0.326 0.626 0.036 34.9487 4.15
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.478512
2 35.466193
3 34.948698
4 34.230580
5 34.213197
6 33.969748
7 33.494057
8 33.478336
9 33.456195
10 33.161691
11 33.093207
12 33.048219
13 33.010664
14 32.981817
15 32.628164
16 32.622138
17 32.609613
18 32.582569
19 32.235553
20 31.866474
21 31.721792
22 31.114987
23 31.114741
24 30.768643
25 30.677201
26 30.671772
27 30.630609
28 30.614764
29 30.566815
30 30.501428
31 30.490051
32 30.471413
33 30.432161
34 30.295436
35 30.219986
36 30.156582
37 29.974773
38 29.962632
39 29.888921
40 29.812974
41 29.785079
42 29.720409
43 29.719871
44 29.692110
45 29.643356
46 29.634772
47 29.561348
48 29.470303
49 29.377642
50 29.297789
51 29.283262
52 29.276985
53 29.256060
54 29.181645
55 29.127842
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #9 of 116
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #9 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.342 0.638 0.041 +26.39 4.27 0 3 35.47/ 35.48
2 4 0.042 0.391 0.217 +25.48 4.00 9 2 34.23/ 34.23
3 7 0.523 0.470 0.486 +24.13 3.84 14 2 33.49/ 33.97
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.393917 3
2 25.479533 2
3 24.129158 2
$$
SET #9 of 32 TRIAL #10 of 116
-----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4317
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7467 (4.77)
Highest Score (Z-score): 34.8866 (4.22)
Lowest Score (Z-score): -7.1592 (-4.59)
Finding symmetry equivalents...
Done
911 unique interpolated peaks in FTF
Storing points...
Done
911 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.042 0.083 0.733 34.9737 4.24
2 0.456 0.684 1.000 34.0505 4.05
3 0.399 0.853 0.068 32.6663 3.76
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.973708
2 34.050530
3 32.666283
4 32.325965
5 32.099793
6 32.090466
7 31.925077
8 31.888079
9 31.738786
10 31.685094
11 31.665757
12 31.571840
13 31.386806
14 31.369119
15 31.203408
16 31.163188
17 30.591531
18 30.510790
19 30.357444
20 29.982047
21 29.791685
22 29.776871
23 29.753413
24 29.711592
25 29.592585
26 29.495902
27 29.494840
28 29.478726
29 29.476075
30 29.469452
31 29.468220
32 29.460440
33 29.439438
34 29.438129
35 29.430597
36 29.396388
37 29.382563
38 29.376723
39 29.317476
40 29.290238
41 29.137015
42 28.947204
43 28.943308
44 28.868265
45 28.783066
46 28.771308
47 28.759537
48 28.741468
49 28.741137
50 28.736249
51 28.576078
52 28.569313
53 28.555633
54 28.498604
55 28.473462
56 28.470998
57 28.453963
58 28.433440
59 28.423754
60 28.412980
61 28.406205
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #10 of 116
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #10 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.042 0.083 0.733 +25.85 4.24 0 1 34.97/ 34.97
2 2 0.456 0.684 1.000 +25.65 4.05 11 1 34.05/ 34.05
3 3 0.399 0.853 0.068 +24.21 3.76 14 1 32.67/ 32.67
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.846686 1
2 25.648187 1
3 24.207419 1
$$
SET #9 of 32 TRIAL #11 of 116
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5892
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.3706 (4.54)
Highest Score (Z-score): 33.8681 (4.08)
Lowest Score (Z-score): -1.87527 (-3.80)
Finding symmetry equivalents...
Done
951 unique interpolated peaks in FTF
Storing points...
Done
951 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.296 0.672 0.876 34.0232 4.11
2 0.297 0.673 0.875 34.0002 4.10
3 0.432 0.072 0.973 33.6011 4.02
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.023195
2 34.000223
3 33.601084
4 33.403812
5 33.164688
6 32.910365
7 32.552992
8 32.112022
9 32.045966
10 31.901237
11 31.893890
12 31.893142
13 31.823181
14 31.800938
15 31.752944
16 31.730947
17 31.539199
18 31.292618
19 31.270547
20 31.167721
21 30.836004
22 30.474525
23 30.403564
24 30.260339
25 30.195743
26 30.166981
27 30.040080
28 29.967508
29 29.967451
30 29.934451
31 29.922524
32 29.914390
33 29.907068
34 29.881928
35 29.819906
36 29.752571
37 29.711467
38 29.687483
39 29.677016
40 29.544237
41 29.542223
42 29.520312
43 29.514998
44 29.506033
45 29.474069
46 29.471869
47 29.462259
48 29.448708
49 29.428577
50 29.390349
51 29.378561
52 29.239539
53 29.202650
54 29.198235
55 29.186948
56 29.167925
57 29.146257
58 29.144895
59 29.024294
60 28.987517
61 28.984471
62 28.903211
63 28.844707
64 28.721214
65 28.666891
66 28.580267
67 28.557151
68 28.555998
69 28.359530
70 28.315563
71 28.272479
72 28.262643
73 28.261998
74 28.232921
75 28.199274
76 28.184286
77 28.182496
78 28.169904
79 28.168780
80 28.151416
81 28.150882
82 28.063097
83 28.060219
84 28.058527
85 28.049194
86 27.998800
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #11 of 116
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #11 of 116
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.296 0.672 0.876 +25.13 4.11 0 2 34.02/ 34.02
2 3 0.432 0.072 0.973 +24.90 4.02 7 5 33.60/ 33.60
3 5 0.675 0.700 0.753 +24.03 3.92 9 1 33.16/ 33.16
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.133537 2
2 24.902432 5
3 24.026511 1
$$
SET #9 of 32 TRIAL #12 of 116
-----------------------------
Search Euler = 94.0 70.0 127.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7471
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0838 (4.65)
Highest Score (Z-score): 40.5284 (5.48)
Lowest Score (Z-score): -2.29321 (-3.74)
Finding symmetry equivalents...
Done
970 unique interpolated peaks in FTF
Storing points...
Done
970 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.472 0.110 0.992 40.7195 5.52
2 0.501 0.449 0.180 36.0693 4.52
3 0.163 0.835 0.964 35.2028 4.33
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.719475
2 36.069265
3 35.202778
4 35.150809
5 32.582374
6 32.557941
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #12 of 116
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #12 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.472 0.110 0.992 +31.36 5.52 0 1 40.72/ 40.72
2 2 0.501 0.449 0.180 +27.62 4.52 8 1 36.07/ 36.07
3 4 0.163 0.835 0.964 +27.08 4.32 6 2 35.15/ 35.20
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.359792 1
2 27.624267 1
3 27.075470 2
$$
SET #9 of 32 TRIAL #13 of 116
-----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8435
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5444 (4.81)
Highest Score (Z-score): 35.6264 (4.38)
Lowest Score (Z-score): -4.40858 (-3.94)
Finding symmetry equivalents...
Done
885 unique interpolated peaks in FTF
Storing points...
Done
885 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.681 0.944 0.819 35.8006 4.42
2 0.682 0.945 0.819 35.7708 4.41
3 0.374 0.963 0.035 35.3436 4.32
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.800649
2 35.770837
3 35.343611
4 35.330396
5 33.509322
6 33.506036
7 33.178648
8 33.142049
9 32.887921
10 32.564887
11 32.467042
12 32.368808
13 32.335501
14 31.545370
15 31.535381
16 31.516783
17 30.841290
18 30.794656
19 30.759701
20 30.673046
21 30.578363
22 30.576435
23 30.570106
24 30.561254
25 30.559670
26 30.550793
27 30.478513
28 30.340922
29 30.247850
30 30.224886
31 30.010112
32 29.870584
33 29.824489
34 29.703457
35 29.586737
36 29.582737
37 29.519544
38 29.389349
39 29.097300
40 29.077473
41 29.008953
42 28.956524
43 28.950401
44 28.893057
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #13 of 116
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #13 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.682 0.945 0.819 +26.67 4.41 0 2 35.77/ 35.80
2 4 0.374 0.963 0.035 +25.39 4.32 9 2 35.33/ 35.34
3 8 0.362 0.750 0.006 +24.35 3.87 9 3 33.14/ 33.18
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.674990 2
2 25.391558 2
3 24.351041 3
$$
SET #9 of 32 TRIAL #14 of 116
-----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2994
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0811 (5.03)
Highest Score (Z-score): 34.6595 (4.09)
Lowest Score (Z-score): -8.18599 (-4.43)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.744 0.938 0.433 34.7025 4.10
2 0.834 0.864 0.527 33.8754 3.93
3 0.838 0.866 0.527 33.8220 3.92
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.702457
2 33.875384
3 33.822016
4 33.813881
5 33.315262
6 33.283262
7 32.964366
8 32.895090
9 32.431685
10 32.269944
11 32.122832
12 32.116445
13 32.088508
14 31.808950
15 31.558019
16 31.536030
17 31.169948
18 31.167350
19 31.148699
20 31.093300
21 31.070563
22 31.069350
23 30.962373
24 30.837753
25 30.758626
26 30.739350
27 30.529611
28 30.480594
29 30.414526
30 30.390113
31 30.358613
32 30.352751
33 30.149162
34 30.138426
35 30.107397
36 30.084652
37 30.080493
38 30.065159
39 30.033155
40 29.787042
41 29.729339
42 29.727733
43 29.673384
44 29.641390
45 29.629049
46 29.614937
47 29.612720
48 29.605139
49 29.514692
50 29.496357
51 29.408142
52 29.317682
53 29.245582
54 29.236854
55 29.183486
56 29.149934
57 29.107225
58 29.103262
59 29.049786
60 29.038203
61 29.017216
62 29.004446
63 28.973953
64 28.886940
65 28.825294
66 28.824848
67 28.806847
68 28.762629
69 28.762214
70 28.739238
71 28.730153
72 28.713478
73 28.697890
74 28.689394
75 28.639350
76 28.636888
77 28.599039
78 28.571544
79 28.495542
80 28.493885
81 28.462613
82 28.452794
83 28.436389
84 28.434447
85 28.362939
86 28.348627
87 28.270856
88 28.069864
89 28.029365
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #14 of 116
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #14 of 116
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.744 0.938 0.433 +24.30 4.10 0 1 34.70/ 34.70
2 3 0.838 0.866 0.527 +23.71 3.92 4 2 33.82/ 33.88
3 9 0.420 0.203 0.990 +23.14 3.65 15 1 32.43/ 32.43
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.296844 1
2 23.706813 2
3 23.139693 1
$$
SET #9 of 32 TRIAL #15 of 116
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9759
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6659 (4.76)
Highest Score (Z-score): 35.2814 (4.34)
Lowest Score (Z-score): -5.86416 (-4.32)
Finding symmetry equivalents...
Done
945 unique interpolated peaks in FTF
Storing points...
Done
945 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.689 0.950 0.822 35.3185 4.34
2 0.396 0.979 0.038 34.0930 4.09
3 0.406 0.993 0.046 33.6416 3.99
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.318513
2 34.093031
3 33.641592
4 33.371527
5 32.686110
6 32.667931
7 31.607482
8 31.045517
9 31.045483
10 31.029837
11 30.890057
12 30.844556
13 30.803330
14 30.535886
15 30.468867
16 30.348507
17 30.322478
18 29.878639
19 29.869503
20 29.854352
21 29.695259
22 29.683107
23 29.673797
24 29.664369
25 29.476961
26 29.428236
27 29.347803
28 29.347341
29 29.338148
30 29.337963
31 29.326493
32 29.272835
33 29.235615
34 29.219683
35 29.117806
36 29.106956
37 29.105284
38 29.011416
39 28.966082
40 28.927409
41 28.881655
42 28.880771
43 28.858694
44 28.756098
45 28.715583
46 28.633598
47 28.615902
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #15 of 116
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #15 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.689 0.950 0.822 +25.96 4.34 0 1 35.32/ 35.32
2 2 0.396 0.979 0.038 +25.27 4.09 9 2 34.09/ 34.09
3 5 0.359 0.741 0.001 +23.81 3.79 9 2 32.69/ 32.69
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.955388 1
2 25.265752 2
3 23.809805 2
$$
SET #9 of 32 TRIAL #16 of 116
-----------------------------
Search Euler = 275.7 92.4 145.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8707
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0876 (5.02)
Highest Score (Z-score): 37.6166 (4.88)
Lowest Score (Z-score): -8.05327 (-4.21)
Finding symmetry equivalents...
Done
983 unique interpolated peaks in FTF
Storing points...
Done
983 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.920 0.924 0.948 37.7371 4.91
2 0.124 0.467 0.976 34.7910 4.32
3 0.134 0.476 0.982 34.2449 4.21
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.737092
2 34.790957
3 34.244940
4 33.649101
5 31.343311
6 31.268510
7 31.250994
8 31.239873
9 30.994116
10 30.959662
11 30.897193
12 30.833917
13 30.817630
14 30.498875
15 30.475837
16 30.472229
17 30.450647
18 30.196035
19 30.193620
20 30.170853
21 30.110532
22 30.100731
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #16 of 116
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #16 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.920 0.924 0.948 +26.33 4.91 0 1 37.74/ 37.74
2 2 0.124 0.467 0.976 +25.98 4.32 10 3 34.79/ 34.79
3 8 0.676 0.204 0.115 +22.21 3.61 10 2 31.24/ 31.24
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.331933 1
2 25.976659 3
3 22.209064 2
$$
SET #9 of 32 TRIAL #17 of 116
-----------------------------
Search Euler = 280.4 97.0 146.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8161
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8638 (5.13)
Highest Score (Z-score): 34.881 (4.29)
Lowest Score (Z-score): -8.73636 (-4.21)
Finding symmetry equivalents...
Done
884 unique interpolated peaks in FTF
Storing points...
Done
884 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.921 0.920 0.948 34.9325 4.30
2 0.929 0.929 0.950 34.6299 4.24
3 0.711 0.261 0.010 34.4113 4.20
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.932513
2 34.629854
3 34.411290
4 33.179349
5 33.177975
6 32.259409
7 32.160403
8 31.762126
9 31.757660
10 31.755902
11 31.650594
12 31.093099
13 30.909640
14 30.905317
15 30.855552
16 30.840832
17 30.834416
18 30.700401
19 30.697659
20 30.554797
21 30.492419
22 30.445406
23 30.444167
24 30.185843
25 30.185786
26 30.081238
27 29.984960
28 29.879596
29 29.816817
30 29.781442
31 29.647438
32 29.583275
33 29.533952
34 29.462516
35 29.439351
36 29.385781
37 29.380678
38 29.378164
39 29.313526
40 29.309765
41 29.291184
42 29.290380
43 29.213354
44 29.134060
45 28.909004
46 28.848454
47 28.654110
48 28.626021
49 28.568142
50 28.487781
51 28.372347
52 28.288458
53 28.286686
54 28.255549
55 28.107195
56 28.106300
57 28.096314
58 28.090446
59 28.040114
60 28.034558
61 27.903296
62 27.870236
63 27.866748
64 27.865162
65 27.813390
66 27.812275
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #17 of 116
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #17 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.711 0.261 0.010 +25.22 4.20 0 1 34.41/ 34.41
2 5 0.680 0.213 0.120 +23.63 3.96 3 2 33.18/ 33.18
3 7 0.900 0.180 0.151 +23.34 3.76 6 1 32.16/ 32.16
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.222353 1
2 23.625862 2
3 23.340625 1
$$
SET #9 of 32 TRIAL #18 of 116
-----------------------------
Search Euler = 273.2 109.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9638
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7122 (4.97)
Highest Score (Z-score): 34.6813 (4.22)
Lowest Score (Z-score): -9.33117 (-4.64)
Finding symmetry equivalents...
Done
905 unique interpolated peaks in FTF
Storing points...
Done
905 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.291 0.915 0.437 34.7614 4.23
2 0.290 0.915 0.437 34.7424 4.23
3 0.276 0.416 0.435 34.5818 4.20
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.761386
2 34.742355
3 34.581802
4 32.492772
5 32.242523
6 31.996285
7 31.829973
8 31.787574
9 31.647561
10 31.642784
11 31.630305
12 31.497940
13 31.260685
14 31.248438
15 31.239648
16 31.177156
17 31.149215
18 31.079232
19 31.002244
20 30.986135
21 30.959266
22 30.872118
23 30.685503
24 30.646559
25 30.527660
26 30.499501
27 30.448082
28 30.398149
29 30.293407
30 30.236550
31 30.229964
32 30.164081
33 30.163135
34 30.132633
35 30.061599
36 30.048339
37 29.882021
38 29.878752
39 29.552467
40 29.490390
41 29.203769
42 29.104087
43 29.096598
44 29.085643
45 29.069929
46 28.975096
47 28.911241
48 28.889703
49 28.870327
50 28.683315
51 28.645403
52 28.628672
53 28.549725
54 28.438245
55 28.391189
56 28.376041
57 28.275408
58 28.251692
59 28.232639
60 28.206903
61 28.152588
62 28.130003
63 28.072621
64 28.066941
65 28.022430
66 27.972923
67 27.955267
68 27.950533
69 27.949675
70 27.939251
71 27.938464
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #18 of 116
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #18 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.291 0.915 0.437 +24.09 4.23 0 2 34.76/ 34.76
2 3 0.276 0.416 0.435 +23.81 4.20 10 1 34.58/ 34.58
3 6 0.838 0.861 0.535 +22.50 3.68 10 3 32.00/ 32.49
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.088045 2
2 23.810269 1
3 22.499006 3
$$
SET #9 of 32 TRIAL #19 of 116
-----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9971
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6459 (4.66)
Highest Score (Z-score): 37.6019 (4.92)
Lowest Score (Z-score): -7.55525 (-4.76)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.512 0.641 0.006 37.8162 4.97
2 0.525 0.422 0.064 32.3757 3.80
3 0.526 0.424 0.063 32.3619 3.80
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.816215
2 32.375677
3 32.361917
4 32.009807
5 32.000091
6 31.965252
7 31.511081
8 31.346647
9 31.326297
10 31.250094
11 30.763270
12 30.734932
13 30.706736
14 30.461911
15 30.367513
16 30.364472
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #19 of 116
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #19 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.512 0.641 0.006 +28.76 4.97 0 1 37.82/ 37.82
2 6 0.739 0.087 0.503 +23.78 3.71 13 2 31.97/ 31.97
3 4 0.027 0.177 0.081 +22.88 3.72 11 2 32.01/ 32.01
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.757321 1
2 23.778835 2
3 22.879923 2
$$
SET #9 of 32 TRIAL #20 of 116
-----------------------------
Search Euler = 96.0 74.1 130.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7606
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7392 (4.61)
Highest Score (Z-score): 38.8263 (5.23)
Lowest Score (Z-score): -2.60127 (-3.76)
Finding symmetry equivalents...
Done
981 unique interpolated peaks in FTF
Storing points...
Done
981 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.462 0.100 0.988 38.9219 5.25
2 0.460 0.099 0.987 38.9103 5.24
3 0.496 0.443 0.180 34.0512 4.19
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.921896
2 38.910295
3 34.051184
4 33.285545
5 33.264973
6 32.761294
7 32.748443
8 32.652948
9 32.474820
10 32.279817
11 32.182216
12 31.949837
13 31.949486
14 31.710762
15 31.580912
16 31.489030
17 31.292312
18 31.202467
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #20 of 116
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #20 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.462 0.100 0.988 +29.40 5.25 0 2 38.92/ 38.92
2 3 0.496 0.443 0.180 +25.66 4.19 8 1 34.05/ 34.05
3 7 0.449 0.916 0.668 +24.37 3.91 9 2 32.75/ 32.76
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.403219 2
2 25.663593 1
3 24.366462 2
$$
SET #9 of 32 TRIAL #21 of 116
-----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6928
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4242 (4.70)
Highest Score (Z-score): 34.2262 (4.21)
Lowest Score (Z-score): -4.94491 (-4.12)
Finding symmetry equivalents...
Done
991 unique interpolated peaks in FTF
Storing points...
Done
991 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.626 0.504 0.065 34.3817 4.25
2 0.626 0.503 0.065 34.3208 4.23
3 0.359 0.838 0.920 33.1599 3.99
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.381705
2 34.320817
3 33.159901
4 33.145506
5 33.120132
6 32.784521
7 32.140661
8 32.125677
9 31.285240
10 31.248089
11 30.874495
12 30.869830
13 30.867677
14 30.864266
15 30.846363
16 30.838288
17 30.777998
18 30.734081
19 30.726024
20 30.620737
21 30.514058
22 30.325576
23 30.302351
24 30.218668
25 30.133517
26 30.103532
27 30.004017
28 29.997019
29 29.994461
30 29.971812
31 29.938921
32 29.910615
33 29.800910
34 29.799039
35 29.794210
36 29.788378
37 29.741882
38 29.433793
39 29.317411
40 29.232364
41 29.157769
42 29.099815
43 29.030218
44 28.687963
45 28.640318
46 28.589262
47 28.585602
48 28.574331
49 28.543270
50 28.533839
51 28.498556
52 28.456477
53 28.426662
54 28.415668
55 28.415407
56 28.381733
57 28.332973
58 28.325069
59 28.319080
60 28.311165
61 28.301940
62 28.245456
63 28.236591
64 28.231023
65 28.228243
66 28.199856
67 28.032781
68 27.925331
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #21 of 116
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #21 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.626 0.504 0.065 +25.07 4.25 0 2 34.38/ 34.38
2 3 0.359 0.838 0.920 +24.89 3.99 12 1 33.16/ 33.16
3 5 0.668 0.981 0.992 +24.52 3.98 10 2 33.12/ 33.15
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.069704 2
2 24.894399 1
3 24.517080 2
$$
SET #9 of 32 TRIAL #22 of 116
-----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3429
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.294 (4.61)
Highest Score (Z-score): 34.9293 (4.48)
Lowest Score (Z-score): -2.47291 (-3.64)
Finding symmetry equivalents...
Done
1019 unique interpolated peaks in FTF
Storing points...
Done
1019 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.459 0.102 0.990 35.0244 4.50
2 0.457 0.101 0.989 34.9991 4.49
3 0.452 0.089 0.981 34.5867 4.40
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.024365
2 34.999100
3 34.586741
4 34.255129
5 34.228288
6 32.613881
7 31.718720
8 31.701998
9 31.673109
10 31.643449
11 31.637992
12 31.611374
13 31.482362
14 31.481393
15 30.727701
16 30.718214
17 30.558803
18 30.344011
19 30.228652
20 30.042396
21 30.019798
22 30.001332
23 29.992332
24 29.968519
25 29.919075
26 29.891810
27 29.852184
28 29.795826
29 29.738587
30 29.718415
31 29.685715
32 29.648522
33 29.645496
34 29.592718
35 29.546568
36 29.360695
37 29.072226
38 29.050422
39 29.038683
40 29.000458
41 28.970898
42 28.955275
43 28.912304
44 28.890942
45 28.793743
46 28.780585
47 28.769343
48 28.671763
49 28.556111
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #22 of 116
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #22 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.457 0.101 0.989 +25.90 4.49 0 3 35.00/ 35.02
2 5 0.190 0.469 0.072 +25.18 4.33 12 2 34.23/ 34.26
3 6 0.301 0.673 0.875 +23.65 3.98 8 1 32.61/ 32.61
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.900931 3
2 25.176762 2
3 23.653647 1
$$
SET #9 of 32 TRIAL #23 of 116
-----------------------------
Search Euler = 274.0 103.6 145.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0936
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2715 (4.93)
Highest Score (Z-score): 34.8145 (4.37)
Lowest Score (Z-score): -8.81764 (-4.48)
Finding symmetry equivalents...
Done
912 unique interpolated peaks in FTF
Storing points...
Done
912 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.272 0.413 0.436 34.9369 4.39
2 0.933 0.938 0.954 33.6638 4.14
3 0.289 0.913 0.439 31.9363 3.79
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.936915
2 33.663785
3 31.936339
4 31.892977
5 31.342679
6 31.247482
7 31.216966
8 31.086605
9 30.981352
10 30.974305
11 30.643625
12 30.639610
13 30.627879
14 30.579440
15 30.542010
16 30.516939
17 30.511768
18 30.440766
19 30.276163
20 29.857981
21 29.779010
22 29.686389
23 29.640919
24 29.563783
25 29.436145
26 29.302735
27 29.278230
28 29.272014
29 29.227508
30 29.108528
31 29.093570
32 28.963332
33 28.884277
34 28.853276
35 28.750705
36 28.357843
37 28.352907
38 28.334077
39 28.242527
40 28.210056
41 28.192862
42 28.169673
43 28.078121
44 28.068498
45 28.063216
46 28.018509
47 27.982573
48 27.973718
49 27.942922
50 27.932040
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #23 of 116
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #23 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.272 0.413 0.436 +24.33 4.39 0 1 34.94/ 34.94
2 7 0.119 0.461 0.965 +23.20 3.64 13 1 31.22/ 31.22
3 2 0.933 0.938 0.954 +22.61 4.14 13 1 33.66/ 33.66
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.332164 1
2 23.200886 1
3 22.608408 1
$$
SET #9 of 32 TRIAL #24 of 116
-----------------------------
Search Euler = 277.4 95.4 141.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9347
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1369 (5.00)
Highest Score (Z-score): 36.0234 (4.58)
Lowest Score (Z-score): -6.62837 (-3.95)
Finding symmetry equivalents...
Done
950 unique interpolated peaks in FTF
Storing points...
Done
950 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.924 0.926 0.946 36.0429 4.58
2 0.801 0.973 0.789 31.5575 3.69
3 0.800 0.972 0.789 31.5574 3.69
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.042879
2 31.557482
3 31.557436
4 31.442730
5 31.233425
6 30.870055
7 30.857914
8 30.843062
9 30.544120
10 30.210924
11 30.161859
12 30.061035
13 29.805616
14 29.585590
15 29.579906
16 29.572615
17 29.359887
18 29.352270
19 29.311089
20 29.306551
21 29.302158
22 29.256645
23 29.256602
24 29.247487
25 29.129836
26 28.878170
27 28.874234
28 28.839729
29 28.765634
30 28.739759
31 28.738268
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #24 of 116
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #24 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.924 0.926 0.946 +24.64 4.58 0 1 36.04/ 36.04
2 4 0.119 0.465 0.974 +22.53 3.66 10 1 31.44/ 31.44
3 5 0.486 0.996 0.342 +21.63 3.62 14 1 31.23/ 31.23
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.639755 1
2 22.530190 1
3 21.633803 1
$$
SET #9 of 32 TRIAL #25 of 116
-----------------------------
Search Euler = 272.9 68.3 129.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7789
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9258 (4.64)
Highest Score (Z-score): 35.0441 (4.55)
Lowest Score (Z-score): -7.36823 (-4.58)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.034 0.383 0.212 35.0691 4.55
2 0.021 0.371 0.204 34.4275 4.41
3 0.346 0.641 0.045 33.1401 4.14
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.069084
2 34.427511
3 33.140075
4 33.064820
5 32.770337
6 32.238778
7 32.171217
8 32.133016
9 31.417965
10 31.388851
11 31.167545
12 31.052242
13 30.588916
14 30.580342
15 30.256434
16 30.188536
17 30.185269
18 30.172207
19 29.892915
20 29.882042
21 29.680158
22 29.568276
23 29.404670
24 29.368408
25 29.259629
26 29.159467
27 29.144076
28 29.034021
29 29.003422
30 28.774545
31 28.763246
32 28.747296
33 28.737276
34 28.727748
35 28.727181
36 28.725286
37 28.724166
38 28.722927
39 28.711795
40 28.635935
41 28.504162
42 28.448329
43 28.425935
44 28.386987
45 28.290070
46 28.277660
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #25 of 116
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #25 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.034 0.383 0.212 +26.05 4.55 0 2 35.07/ 35.07
2 4 0.349 0.643 0.046 +24.27 4.12 9 3 33.06/ 33.14
3 6 0.581 0.309 0.861 +22.79 3.94 12 1 32.24/ 32.24
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.054898 2
2 24.274855 3
3 22.793042 1
$$
SET #9 of 32 TRIAL #26 of 116
-----------------------------
Search Euler = 252.1 7.5 154.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1404
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5128 (4.76)
Highest Score (Z-score): 34.9093 (4.50)
Lowest Score (Z-score): -9.25116 (-4.79)
Finding symmetry equivalents...
Done
899 unique interpolated peaks in FTF
Storing points...
Done
899 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.645 0.011 0.985 34.9321 4.50
2 0.633 0.999 0.978 34.3228 4.38
3 0.482 0.620 0.900 33.5736 4.22
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.932139
2 34.322751
3 33.573631
4 33.547164
5 32.407538
6 32.249685
7 32.217306
8 31.985229
9 31.844949
10 31.841004
11 31.267921
12 31.001537
13 30.996920
14 30.963154
15 30.604472
16 30.271895
17 29.672585
18 29.643948
19 29.326755
20 29.235608
21 29.223108
22 29.159093
23 29.108401
24 29.034696
25 29.014297
26 29.003093
27 28.974787
28 28.872221
29 28.461672
30 28.380931
31 28.378902
32 28.323907
33 28.173729
34 28.152171
35 28.151741
36 27.981995
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #26 of 116
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #26 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.633 0.999 0.978 +26.23 4.38 0 2 34.32/ 34.93
2 4 0.482 0.620 0.900 +24.68 4.21 7 2 33.55/ 33.57
3 11 0.587 0.949 0.328 +23.32 3.73 10 1 31.27/ 31.27
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.226440 2
2 24.683016 2
3 23.315992 1
$$
SET #9 of 32 TRIAL #27 of 116
-----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4109
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.933 (4.65)
Highest Score (Z-score): 34.4246 (4.41)
Lowest Score (Z-score): -6.07364 (-4.31)
Finding symmetry equivalents...
Done
965 unique interpolated peaks in FTF
Storing points...
Done
965 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.663 0.985 0.990 34.5688 4.44
2 0.629 0.517 0.074 33.9866 4.32
3 0.628 0.517 0.074 33.9112 4.30
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.568791
2 33.986637
3 33.911222
4 32.670170
5 32.454196
6 32.113387
7 31.181684
8 30.777893
9 30.758997
10 30.590245
11 30.551227
12 30.164537
13 29.706507
14 29.705448
15 29.258612
16 29.254358
17 29.233892
18 29.109022
19 29.062308
20 29.034890
21 29.029283
22 29.028096
23 29.002698
24 28.829379
25 28.827242
26 28.740024
27 28.639082
28 28.509931
29 28.463194
30 28.366108
31 28.260722
32 28.237042
33 28.206884
34 28.056361
35 28.042696
36 27.996173
37 27.995700
38 27.923658
39 27.905490
40 27.882625
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #27 of 116
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #27 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.663 0.985 0.990 +26.06 4.44 0 1 34.57/ 34.57
2 2 0.629 0.517 0.074 +25.15 4.32 10 2 33.99/ 33.99
3 4 0.347 0.861 0.938 +23.92 4.03 6 3 32.67/ 32.67
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.055765 1
2 25.148347 2
3 23.921488 3
$$
SET #9 of 32 TRIAL #28 of 116
-----------------------------
Search Euler = 277.1 82.1 127.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9238
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3364 (4.54)
Highest Score (Z-score): 34.1245 (4.35)
Lowest Score (Z-score): -6.33551 (-4.55)
Finding symmetry equivalents...
Done
899 unique interpolated peaks in FTF
Storing points...
Done
899 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.670 0.162 0.052 34.1271 4.36
2 0.005 0.314 0.730 33.9574 4.32
3 0.426 0.909 0.968 33.6731 4.26
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.127096
2 33.957359
3 33.673129
4 33.649262
5 33.207645
6 33.194153
7 32.605256
8 32.599353
9 31.859299
10 31.674649
11 31.325043
12 30.981059
13 30.916040
14 30.459574
15 30.341237
16 30.199369
17 29.743201
18 29.733619
19 29.714918
20 29.358898
21 29.215021
22 29.204979
23 28.898551
24 28.836930
25 28.806479
26 28.775227
27 28.772129
28 28.770907
29 28.764474
30 28.599126
31 28.577357
32 28.504762
33 28.502056
34 28.494782
35 28.149213
36 28.120554
37 28.104980
38 28.057791
39 28.009687
40 27.971052
41 27.936985
42 27.892708
43 27.891670
44 27.813969
45 27.807724
46 27.793142
47 27.788499
48 27.779944
49 27.760059
50 27.742262
51 27.731021
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #28 of 116
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #28 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.005 0.314 0.730 +25.28 4.32 0 1 33.96/ 33.96
2 1 0.670 0.162 0.052 +24.77 4.36 12 1 34.13/ 34.13
3 7 0.141 0.797 0.388 +23.67 4.02 14 2 32.61/ 32.61
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.275716 1
2 24.773174 1
3 23.672243 2
$$
SET #9 of 32 TRIAL #29 of 116
-----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7468
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7316 (4.78)
Highest Score (Z-score): 36.5857 (4.78)
Lowest Score (Z-score): -8.35314 (-4.62)
Finding symmetry equivalents...
Done
935 unique interpolated peaks in FTF
Storing points...
Done
935 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.653 0.018 0.977 36.7632 4.82
2 0.652 0.017 0.976 36.7515 4.82
3 0.495 0.626 0.897 33.1302 4.06
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.763235
2 36.751537
3 33.130235
4 33.121561
5 32.104631
6 32.069481
7 31.788326
8 31.694990
9 31.593994
10 31.320656
11 31.231894
12 31.106274
13 30.995114
14 30.570337
15 30.526769
16 30.258955
17 29.527862
18 29.522527
19 29.485435
20 29.455401
21 29.445937
22 29.438619
23 29.421211
24 29.284975
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #29 of 116
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #29 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.652 0.017 0.976 +27.46 4.82 0 2 36.75/ 36.76
2 4 0.495 0.626 0.898 +23.87 4.06 7 2 33.12/ 33.13
3 6 0.013 0.074 0.476 +23.06 3.84 14 3 32.07/ 32.10
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.462201 2
2 23.868468 2
3 23.056236 3
$$
SET #9 of 32 TRIAL #30 of 116
-----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3815
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3379 (4.71)
Highest Score (Z-score): 33.6688 (4.32)
Lowest Score (Z-score): -5.06205 (-3.91)
Finding symmetry equivalents...
Done
904 unique interpolated peaks in FTF
Storing points...
Done
904 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.684 0.936 0.813 33.7964 4.35
2 0.684 0.936 0.814 33.7847 4.34
3 0.409 0.992 0.043 33.2208 4.22
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.796379
2 33.784730
3 33.220837
4 33.212020
5 32.128697
6 31.503189
7 31.338771
8 31.310816
9 31.222254
10 31.188441
11 30.958160
12 30.577280
13 30.569809
14 30.322568
15 30.164869
16 30.155927
17 29.434125
18 29.388042
19 29.280512
20 29.050254
21 28.928328
22 28.852310
23 28.825873
24 28.810599
25 28.759557
26 28.740772
27 28.716723
28 28.484431
29 28.440792
30 28.431696
31 28.416302
32 28.357614
33 28.322484
34 28.200461
35 28.180918
36 28.123811
37 28.123178
38 28.078815
39 28.052852
40 28.049154
41 27.961876
42 27.933769
43 27.916161
44 27.904736
45 27.794453
46 27.646107
47 27.635962
48 27.629182
49 27.625712
50 27.625608
51 27.602790
52 27.600744
53 27.591805
54 27.565821
55 27.554373
56 27.541790
57 27.525136
58 27.490434
59 27.450069
60 27.429162
61 27.382351
62 27.353093
63 27.326033
64 27.276280
65 27.264902
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #30 of 116
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #30 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.684 0.936 0.814 +24.62 4.34 0 2 33.78/ 33.80
2 3 0.409 0.992 0.043 +24.48 4.22 9 2 33.22/ 33.22
3 5 0.614 0.565 0.420 +23.29 3.99 11 1 32.13/ 32.13
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.620933 2
2 24.478141 2
3 23.285337 1
$$
SET #9 of 32 TRIAL #31 of 116
-----------------------------
Search Euler = 271.0 16.2 137.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0249
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3695 (4.74)
Highest Score (Z-score): 33.3841 (4.22)
Lowest Score (Z-score): -8.55973 (-4.63)
Finding symmetry equivalents...
Done
961 unique interpolated peaks in FTF
Storing points...
Done
961 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.654 0.030 0.005 33.3964 4.23
2 0.645 0.021 0.998 33.0706 4.16
3 0.666 0.041 0.014 32.8796 4.12
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.396418
2 33.070606
3 32.879625
4 32.493397
5 32.488217
6 32.346980
7 31.963069
8 31.763210
9 31.759242
10 31.679642
11 31.676417
12 30.169644
13 30.168360
14 29.522099
15 29.502900
16 29.460501
17 29.233461
18 29.154442
19 29.022836
20 29.010364
21 28.844417
22 28.760634
23 28.756583
24 28.715983
25 28.644626
26 28.605007
27 28.530215
28 28.433767
29 28.268310
30 28.155483
31 28.121601
32 28.047267
33 27.925599
34 27.635000
35 27.436351
36 27.367260
37 27.366658
38 27.340015
39 27.326012
40 27.090581
41 27.074300
42 27.066412
43 27.040231
44 27.005052
45 26.996442
46 26.988597
47 26.963463
48 26.942582
49 26.940654
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #31 of 116
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #31 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.264 0.590 0.408 +23.79 4.00 0 1 32.35/ 32.35
2 3 0.666 0.041 0.014 +22.77 4.12 13 3 32.88/ 33.40
3 4 0.245 0.612 0.914 +22.74 4.03 13 3 32.49/ 32.49
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.792646 1
2 22.772998 3
3 22.744426 3
$$
SET #9 of 32 TRIAL #32 of 116
-----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9548
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7595 (4.72)
Highest Score (Z-score): 33.3908 (4.37)
Lowest Score (Z-score): -7.4855 (-4.29)
Finding symmetry equivalents...
Done
929 unique interpolated peaks in FTF
Storing points...
Done
929 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.539 0.870 0.395 33.5291 4.40
2 0.537 0.869 0.395 33.5032 4.39
3 0.810 0.840 0.848 32.5291 4.19
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.529068
2 33.503192
3 32.529130
4 32.522492
5 32.241899
6 31.967845
7 30.562201
8 30.014177
9 28.648529
10 28.430059
11 28.385560
12 28.307624
13 28.299260
14 28.298087
15 28.293408
16 28.224176
17 28.207781
18 28.050075
19 27.881479
20 27.864626
21 27.799872
22 27.775146
23 27.619168
24 27.563047
25 27.451300
26 27.416331
27 27.375595
28 27.358852
29 27.328446
30 27.315117
31 27.305115
32 27.277303
33 27.236378
34 27.233603
35 27.172326
36 27.162113
37 27.148863
38 27.105540
39 26.973718
40 26.927794
41 26.820545
42 26.810413
43 26.802703
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #32 of 116
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #32 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.537 0.869 0.395 +24.90 4.39 0 2 33.50/ 33.53
2 3 0.810 0.840 0.848 +23.68 4.19 13 2 32.53/ 32.53
3 6 0.820 0.865 0.346 +22.79 4.07 6 1 31.97/ 31.97
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.904477 2
2 23.683183 2
3 22.794581 1
$$
SET #9 of 32 TRIAL #33 of 116
-----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9654
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7745 (4.74)
Highest Score (Z-score): 32.6519 (4.19)
Lowest Score (Z-score): -8.10734 (-4.40)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.773 0.344 0.919 32.8153 4.22
2 0.534 0.858 0.396 31.9967 4.05
3 0.534 0.859 0.396 31.9772 4.05
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.815305
2 31.996708
3 31.977191
4 31.955639
5 31.850429
6 31.837168
7 31.815371
8 31.388912
9 30.488176
10 29.824541
11 29.492894
12 29.482471
13 29.370027
14 29.354875
15 29.193287
16 28.387685
17 28.195665
18 28.194094
19 28.190001
20 28.187615
21 28.079864
22 27.982197
23 27.923472
24 27.811376
25 27.759591
26 27.746119
27 27.724220
28 27.675202
29 27.661162
30 27.660223
31 27.626360
32 27.614191
33 27.563890
34 27.563591
35 27.546377
36 27.485340
37 27.477653
38 27.456582
39 27.349085
40 27.307230
41 27.304834
42 27.260550
43 27.259173
44 27.247969
45 27.216216
46 27.184361
47 27.172687
48 27.034240
49 26.995579
50 26.993450
51 26.947979
52 26.861191
53 26.857079
54 26.817753
55 26.687167
56 26.630920
57 26.615185
58 26.614057
59 26.594706
60 26.531695
61 26.501820
62 26.485989
63 26.482434
64 26.414684
65 26.372939
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #33 of 116
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #33 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.773 0.344 0.919 +23.79 4.22 0 1 32.82/ 32.82
2 5 0.800 0.839 0.853 +22.87 4.02 11 3 31.85/ 31.85
3 4 0.531 0.856 0.395 +22.84 4.04 14 4 31.96/ 32.00
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.794926 1
2 22.868227 3
3 22.842288 4
$$
SET #9 of 32 TRIAL #34 of 116
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.856
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0808 (5.17)
Highest Score (Z-score): 37.559 (4.93)
Lowest Score (Z-score): -8.85245 (-4.05)
Finding symmetry equivalents...
Done
913 unique interpolated peaks in FTF
Storing points...
Done
913 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.378 0.212 0.060 37.7317 4.96
2 0.379 0.213 0.060 37.7025 4.96
3 0.876 0.865 0.379 34.5382 4.34
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.731665
2 37.702479
3 34.538242
4 33.971296
5 31.683014
6 30.865853
7 30.698552
8 30.669658
9 30.361917
10 30.350487
11 30.291458
12 30.246509
13 30.092979
14 30.015960
15 29.999979
16 29.733136
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #34 of 116
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #34 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.378 0.212 0.060 +26.91 4.96 0 2 37.73/ 37.73
2 3 0.876 0.865 0.379 +24.46 4.34 13 1 34.54/ 34.54
3 4 0.866 0.211 0.076 +23.31 4.23 10 1 33.97/ 33.97
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.908041 2
2 24.460937 1
3 23.314533 1
$$
SET #9 of 32 TRIAL #35 of 116
-----------------------------
Search Euler = 97.8 63.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7782
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9051 (4.58)
Highest Score (Z-score): 35.959 (4.82)
Lowest Score (Z-score): -7.64074 (-4.71)
Finding symmetry equivalents...
Done
1075 unique interpolated peaks in FTF
Storing points...
Done
1075 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.464 0.106 0.991 36.0164 4.83
2 0.465 0.107 0.992 36.0125 4.83
3 0.755 0.079 0.018 35.9168 4.81
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.016412
2 36.012455
3 35.916755
4 35.903125
5 34.389043
6 32.250228
7 32.182185
8 31.530104
9 31.528304
10 31.128795
11 30.737738
12 30.714216
13 30.441360
14 30.394101
15 30.361459
16 30.185243
17 30.163373
18 30.043250
19 29.744395
20 29.725795
21 29.705173
22 29.654538
23 29.614638
24 29.587941
25 29.499098
26 29.470900
27 29.383691
28 29.241972
29 29.224163
30 29.145137
31 29.128679
32 29.126603
33 29.093737
34 29.069268
35 29.058846
36 29.051353
37 29.009995
38 28.868711
39 28.839784
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #35 of 116
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #35 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.465 0.107 0.992 +26.64 4.83 0 2 36.01/ 36.02
2 3 0.755 0.079 0.018 +26.23 4.81 6 2 35.92/ 35.92
3 5 0.537 0.650 0.905 +24.82 4.47 10 1 34.39/ 34.39
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.636997 2
2 26.229812 2
3 24.823751 1
$$
SET #9 of 32 TRIAL #36 of 116
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4994
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9421 (5.00)
Highest Score (Z-score): 34.226 (4.26)
Lowest Score (Z-score): -10.9468 (-4.78)
Finding symmetry equivalents...
Done
937 unique interpolated peaks in FTF
Storing points...
Done
937 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.714 0.945 0.427 34.3805 4.29
2 0.715 0.945 0.427 34.3601 4.29
3 0.506 0.994 0.345 32.5026 3.91
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.380535
2 34.360126
3 32.502579
4 32.488307
5 32.316672
6 32.312101
7 31.695923
8 31.354038
9 31.314121
10 31.236790
11 31.222860
12 31.098882
13 31.093934
14 31.031962
15 31.016893
16 30.430350
17 30.406339
18 30.376028
19 30.348623
20 30.268860
21 30.120459
22 29.635923
23 29.545887
24 29.505687
25 29.490965
26 29.389228
27 29.371915
28 29.336798
29 29.314967
30 29.242287
31 29.225166
32 29.215243
33 29.201578
34 29.197810
35 29.178041
36 29.172626
37 29.021464
38 28.975294
39 28.914597
40 28.866167
41 28.814893
42 28.809790
43 28.625344
44 28.615280
45 28.615069
46 28.614415
47 28.605290
48 28.553737
49 28.478578
50 28.457059
51 28.447858
52 28.438300
53 28.425508
54 28.383458
55 28.364280
56 28.334480
57 28.324748
58 28.312762
59 28.239928
60 28.156116
61 28.140818
62 28.102174
63 28.095231
64 28.052763
65 28.025388
66 28.022400
67 27.959065
68 27.927884
69 27.893943
70 27.875486
71 27.866427
72 27.864707
73 27.855954
74 27.767934
75 27.731174
76 27.730674
77 27.727028
78 27.725482
79 27.692961
80 27.576641
81 27.568510
82 27.562896
83 27.511371
84 27.423925
85 27.420733
86 27.420577
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #36 of 116
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #36 of 116
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.714 0.945 0.427 +23.36 4.29 0 2 34.38/ 34.38
2 4 0.507 0.996 0.346 +22.91 3.91 5 3 32.49/ 32.50
3 8 0.401 0.196 0.986 +21.78 3.68 15 2 31.35/ 31.35
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.363933 2
2 22.912687 3
3 21.776441 2
$$
SET #9 of 32 TRIAL #37 of 116
-----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9024
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2265 (4.68)
Highest Score (Z-score): 34.9453 (4.64)
Lowest Score (Z-score): -6.73081 (-4.26)
Finding symmetry equivalents...
Done
973 unique interpolated peaks in FTF
Storing points...
Done
973 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.238 0.256 0.131 35.0441 4.66
2 0.955 0.524 0.702 32.3703 4.09
3 0.524 0.944 0.453 31.9604 4.00
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.044122
2 32.370264
3 31.960425
4 31.937374
5 31.929055
6 31.908149
7 31.906884
8 31.142684
9 31.100948
10 30.806504
11 30.531239
12 30.137070
13 29.686249
14 29.651043
15 29.631848
16 29.630616
17 29.613687
18 29.613605
19 29.603522
20 29.364806
21 29.213851
22 29.155953
23 29.149999
24 29.133307
25 29.068908
26 29.065826
27 29.041760
28 28.798760
29 28.766123
30 28.655317
31 28.604282
32 28.489477
33 28.195419
34 28.193895
35 28.079598
36 28.079495
37 28.004765
38 27.979425
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #37 of 116
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #37 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.238 0.256 0.131 +25.42 4.66 0 1 35.04/ 35.04
2 2 0.955 0.524 0.702 +23.51 4.09 15 1 32.37/ 32.37
3 5 0.524 0.944 0.453 +23.39 3.99 13 2 31.93/ 31.96
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.420393 1
2 23.513999 1
3 23.386285 2
$$
SET #9 of 32 TRIAL #38 of 116
-----------------------------
Search Euler = 255.4 111.4 326.3, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5941
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.266 (4.56)
Highest Score (Z-score): 31.3403 (3.97)
Lowest Score (Z-score): -4.73144 (-3.95)
Finding symmetry equivalents...
Done
1017 unique interpolated peaks in FTF
Storing points...
Done
1017 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 88 sites over 67.5% of top
88 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.505 0.641 0.005 31.5517 4.01
2 0.514 0.830 0.998 30.3722 3.75
3 0.513 0.829 0.997 30.3326 3.75
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.551676
2 30.372229
3 30.332573
4 29.925393
5 29.912927
6 29.908168
7 29.902893
8 29.371608
9 29.274391
10 29.130530
11 29.081710
12 28.841903
13 28.823584
14 28.791809
15 28.532913
16 28.496441
17 28.480066
18 28.477722
19 28.189646
20 28.174549
21 28.148776
22 28.073088
23 27.846191
24 27.756119
25 27.711350
26 27.703278
27 27.625148
28 27.531154
29 27.449165
30 27.422061
31 27.389467
32 27.285908
33 27.168661
34 27.007994
35 26.894963
36 26.861288
37 26.852373
38 26.843048
39 26.787201
40 26.699901
41 26.681309
42 26.679949
43 26.646243
44 26.572793
45 26.556157
46 26.497923
47 26.492293
48 26.478135
49 26.453100
50 26.452849
51 26.450364
52 26.426603
53 26.412434
54 26.336830
55 26.320633
56 26.306862
57 26.252010
58 26.230544
59 26.200731
60 26.182547
61 26.177222
62 26.165921
63 26.091159
64 26.082126
65 25.962894
66 25.936382
67 25.882471
68 25.879462
69 25.879215
70 25.877262
71 25.866494
72 25.865357
73 25.859585
74 25.859580
75 25.848122
76 25.811073
77 25.808693
78 25.769100
79 25.755996
80 25.736836
81 25.736545
82 25.723446
83 25.713863
84 25.708520
85 25.704462
86 25.698429
87 25.661818
88 25.612927
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #38 of 116
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #38 of 116
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.505 0.641 0.005 +23.35 4.01 0 1 31.55/ 31.55
2 8 0.722 0.805 0.143 +21.69 3.54 5 1 29.37/ 29.37
3 7 0.368 0.591 0.847 +21.49 3.65 5 1 29.90/ 29.90
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.352937 1
2 21.694778 1
3 21.489753 1
$$
SET #9 of 32 TRIAL #39 of 116
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7658
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7201 (5.18)
Highest Score (Z-score): 32.0945 (3.93)
Lowest Score (Z-score): -10.3152 (-4.25)
Finding symmetry equivalents...
Done
974 unique interpolated peaks in FTF
Storing points...
Done
974 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 117 sites over 67.5% of top
117 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.687 0.355 0.982 32.1009 3.94
2 0.668 0.346 0.974 31.5536 3.83
3 0.152 0.286 0.115 31.0673 3.74
#SITES = 117: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.100899
2 31.553638
3 31.067263
4 30.955452
5 30.901373
6 30.825690
7 30.313148
8 30.301606
9 30.190911
10 30.175076
11 30.132765
12 30.085796
13 30.072241
14 29.805423
15 29.561098
16 29.520442
17 29.520349
18 29.499437
19 29.388314
20 29.382538
21 29.327047
22 29.326680
23 29.220969
24 29.202490
25 29.179283
26 29.128076
27 29.062787
28 29.041198
29 28.905000
30 28.797490
31 28.389532
32 28.381021
33 28.245559
34 28.237894
35 28.197707
36 28.192984
37 28.143329
38 28.137008
39 27.804969
40 27.758805
41 27.747833
42 27.708686
43 27.692240
44 27.676346
45 27.587197
46 27.587112
47 27.561433
48 27.443474
49 27.436044
50 27.434181
51 27.430117
52 27.416112
53 27.392377
54 27.334421
55 27.222826
56 27.170336
57 27.052568
58 27.023920
59 27.013835
60 26.985387
61 26.972736
62 26.877202
63 26.852976
64 26.835527
65 26.834770
66 26.754968
67 26.726757
68 26.675467
69 26.575184
70 26.569437
71 26.557261
72 26.546577
73 26.528049
74 26.514962
75 26.432982
76 26.400564
77 26.381525
78 26.357098
79 26.339409
80 26.334218
81 26.331949
82 26.325014
83 26.322439
84 26.301464
85 26.294295
86 26.221569
87 26.174838
88 26.171603
89 26.165049
90 26.153284
91 26.150048
92 26.147901
93 26.137059
94 26.132246
95 26.087827
96 26.071039
97 26.037791
98 26.013377
99 26.006865
100 25.974249
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #39 of 116
0% 100%
|==| DONE
Top 117 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #39 of 116
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.687 0.355 0.982 +22.95 3.94 0 2 32.10/ 32.10
2 3 0.152 0.286 0.115 +20.60 3.74 11 2 31.07/ 31.07
3 13 0.590 0.079 0.970 +20.12 3.54 5 2 30.07/ 30.09
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.945385 2
2 20.604418 2
3 20.119821 2
$$
SET #9 of 32 TRIAL #40 of 116
-----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2173
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0812 (4.94)
Highest Score (Z-score): 33.182 (4.27)
Lowest Score (Z-score): -9.83288 (-4.43)
Finding symmetry equivalents...
Done
876 unique interpolated peaks in FTF
Storing points...
Done
876 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.890 0.177 0.977 33.4251 4.32
2 0.829 0.850 0.534 32.4477 4.12
3 0.828 0.850 0.534 32.3957 4.11
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.425121
2 32.447660
3 32.395739
4 32.011683
5 31.284453
6 31.199060
7 31.171624
8 31.106723
9 31.026509
10 30.945594
11 30.153817
12 29.992375
13 29.674925
14 29.614840
15 29.232451
16 29.091662
17 29.071656
18 28.937049
19 28.865368
20 28.857364
21 28.855341
22 28.807540
23 28.752050
24 28.710934
25 28.654847
26 28.622559
27 28.602550
28 28.471408
29 28.458165
30 28.449173
31 28.448384
32 28.397146
33 28.090297
34 28.053724
35 28.051208
36 27.897275
37 27.892334
38 27.813060
39 27.807722
40 27.700008
41 27.645645
42 27.601885
43 27.523982
44 27.516752
45 27.511080
46 27.423316
47 27.245134
48 27.065138
49 27.033651
50 27.022658
51 26.962998
52 26.608196
53 26.531715
54 26.521400
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #40 of 116
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #40 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.890 0.177 0.977 +24.12 4.32 0 1 33.43/ 33.43
2 2 0.829 0.850 0.534 +23.23 4.12 12 3 32.45/ 32.45
3 6 0.794 0.027 0.850 +22.17 3.87 4 1 31.20/ 31.20
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.120704 1
2 23.225730 3
3 22.169133 1
$$
SET #9 of 32 TRIAL #41 of 116
-----------------------------
Search Euler = 260.4 71.5 327.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.52
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2051 (4.56)
Highest Score (Z-score): 33.0275 (4.34)
Lowest Score (Z-score): -5.34225 (-4.06)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.904 0.114 0.613 33.0934 4.36
2 0.613 0.055 0.610 30.5628 3.80
3 0.614 0.056 0.610 30.5063 3.79
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.093384
2 30.562838
3 30.506308
4 29.979710
5 29.935376
6 29.900485
7 29.775584
8 29.103411
9 29.094587
10 29.086528
11 29.064445
12 28.832005
13 28.331554
14 28.240734
15 28.129406
16 27.811102
17 27.774726
18 27.766389
19 27.756769
20 27.631262
21 27.526315
22 27.477173
23 27.312825
24 27.231202
25 27.160596
26 27.130412
27 27.126305
28 27.082451
29 27.072302
30 27.026604
31 27.011779
32 26.979250
33 26.912831
34 26.870765
35 26.848942
36 26.721746
37 26.670947
38 26.657903
39 26.648922
40 26.641970
41 26.636635
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #41 of 116
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #41 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.904 0.114 0.613 +24.23 4.36 0 1 33.09/ 33.09
2 6 0.420 0.872 0.054 +22.37 3.66 15 1 29.90/ 29.90
3 7 0.813 0.167 0.530 +21.92 3.63 3 1 29.78/ 29.78
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.231911 1
2 22.374182 1
3 21.921719 1
$$
SET #9 of 32 TRIAL #42 of 116
-----------------------------
Search Euler = 207.7 8.6 192.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7744
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8714 (4.67)
Highest Score (Z-score): 34.1868 (4.56)
Lowest Score (Z-score): -8.07954 (-4.48)
Finding symmetry equivalents...
Done
874 unique interpolated peaks in FTF
Storing points...
Done
874 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.620 0.041 0.049 34.2141 4.57
2 0.621 0.041 0.048 34.2063 4.57
3 0.477 0.618 0.898 32.1709 4.13
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.214051
2 34.206256
3 32.170943
4 32.144372
5 31.254365
6 31.244004
7 31.106744
8 30.502583
9 30.199269
10 30.176734
11 29.743086
12 29.046954
13 29.029903
14 28.980933
15 28.971680
16 28.938458
17 28.929298
18 28.737809
19 28.690616
20 28.502109
21 28.485582
22 28.352221
23 28.308240
24 28.297422
25 28.295411
26 28.216357
27 28.064003
28 28.059569
29 28.027550
30 27.976308
31 27.948376
32 27.866377
33 27.865119
34 27.839236
35 27.791571
36 27.707671
37 27.676079
38 27.358439
39 27.336911
40 27.301937
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #42 of 116
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #42 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.620 0.041 0.049 +24.83 4.57 0 2 34.21/ 34.21
2 4 0.477 0.618 0.898 +23.64 4.13 8 2 32.14/ 32.17
3 5 0.323 0.743 0.031 +22.40 3.94 6 2 31.25/ 31.25
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.829740 2
2 23.636568 2
3 22.395911 2
$$
SET #9 of 32 TRIAL #43 of 116
-----------------------------
Search Euler = 261.2 113.1 312.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7539
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4372 (4.64)
Highest Score (Z-score): 32.9277 (4.20)
Lowest Score (Z-score): -9.10358 (-4.86)
Finding symmetry equivalents...
Done
918 unique interpolated peaks in FTF
Storing points...
Done
918 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.028 0.170 0.081 32.9894 4.21
2 0.038 0.180 0.079 32.1005 4.02
3 0.460 0.882 0.534 31.9255 3.98
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.989406
2 32.100466
3 31.925529
4 31.914174
5 31.902397
6 31.224928
7 31.221272
8 30.998747
9 30.536110
10 30.505795
11 30.499999
12 30.316908
13 30.298989
14 30.143971
15 30.083534
16 30.049243
17 29.455998
18 29.444741
19 29.443596
20 29.400649
21 29.374077
22 29.362685
23 29.273630
24 29.175659
25 29.164923
26 28.660992
27 28.553445
28 28.543002
29 28.424065
30 28.413108
31 28.399601
32 28.181798
33 28.177242
34 28.132468
35 27.845650
36 27.845124
37 27.825958
38 27.750562
39 27.737769
40 27.725092
41 27.724368
42 27.686747
43 27.686556
44 27.517592
45 27.456036
46 27.443683
47 27.423345
48 27.292178
49 27.286664
50 27.285932
51 27.257822
52 27.136258
53 27.129691
54 27.093777
55 27.076131
56 27.074996
57 27.074794
58 27.050307
59 27.014649
60 26.916053
61 26.914099
62 26.912266
63 26.887335
64 26.881939
65 26.877174
66 26.853475
67 26.835296
68 26.827214
69 26.820532
70 26.815667
71 26.810587
72 26.804783
73 26.726881
74 26.685369
75 26.675039
76 26.664176
77 26.650437
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #43 of 116
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #43 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.028 0.170 0.081 +23.88 4.21 0 2 32.99/ 32.99
2 3 0.460 0.882 0.534 +23.01 3.98 15 2 31.93/ 31.93
3 4 0.517 0.641 0.013 +22.35 3.98 11 1 31.91/ 31.91
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.884837 2
2 23.011713 2
3 22.349700 1
$$
SET #9 of 32 TRIAL #44 of 116
-----------------------------
Search Euler = 94.5 64.6 126.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0445
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2351 (4.64)
Highest Score (Z-score): 39.6781 (5.70)
Lowest Score (Z-score): -5.29648 (-4.00)
Finding symmetry equivalents...
Done
1039 unique interpolated peaks in FTF
Storing points...
Done
1039 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 7 sites over 67.5% of top
7 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.477 0.114 0.992 39.8663 5.74
2 0.476 0.113 0.991 39.8273 5.73
3 0.161 0.840 0.960 34.4681 4.58
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.866278
2 39.827335
3 34.468087
4 33.147278
5 33.145230
6 31.619318
7 31.562854
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #44 of 116
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #44 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.477 0.114 0.992 +30.70 5.74 0 2 39.87/ 39.87
2 3 0.161 0.840 0.960 +25.75 4.58 6 1 34.47/ 34.47
3 5 0.501 0.453 0.182 +24.56 4.29 8 2 33.15/ 33.15
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.700421 2
2 25.749299 1
3 24.557486 2
$$
SET #9 of 32 TRIAL #45 of 116
-----------------------------
Search Euler = 256.3 108.5 322.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0025
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1107 (4.60)
Highest Score (Z-score): 34.4767 (4.64)
Lowest Score (Z-score): -5.09146 (-3.95)
Finding symmetry equivalents...
Done
948 unique interpolated peaks in FTF
Storing points...
Done
948 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.506 0.643 0.005 34.7687 4.71
2 0.524 0.425 0.068 30.5940 3.80
3 0.735 0.082 0.500 30.3552 3.75
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.768663
2 30.593978
3 30.355247
4 30.021589
5 29.618689
6 29.550945
7 29.494047
8 29.114903
9 29.083076
10 29.030520
11 28.982352
12 28.878795
13 28.805324
14 28.797984
15 28.773340
16 28.757380
17 28.695216
18 28.690462
19 28.599134
20 28.328373
21 28.308263
22 28.098555
23 28.069953
24 27.919957
25 27.894155
26 27.815577
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #45 of 116
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #45 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.506 0.643 0.005 +26.39 4.71 0 1 34.77/ 34.77
2 3 0.735 0.082 0.500 +21.77 3.75 13 4 30.36/ 30.36
3 9 0.481 0.809 0.619 +21.59 3.47 12 4 29.08/ 29.11
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.385633 1
2 21.771270 4
3 21.587634 4
$$
SET #9 of 32 TRIAL #46 of 116
-----------------------------
Search Euler = 193.5 7.3 216.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2877
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6436 (4.64)
Highest Score (Z-score): 34.0161 (4.61)
Lowest Score (Z-score): -9.69201 (-4.82)
Finding symmetry equivalents...
Done
962 unique interpolated peaks in FTF
Storing points...
Done
962 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.651 0.027 0.995 34.1980 4.65
2 0.652 0.027 0.994 34.1835 4.64
3 0.348 0.261 0.021 32.0279 4.18
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.197973
2 34.183458
3 32.027916
4 31.990472
5 31.953682
6 30.250484
7 30.238394
8 30.141626
9 29.524824
10 29.037262
11 29.014861
12 28.966534
13 28.480843
14 28.434887
15 28.232736
16 28.231423
17 28.227764
18 28.227357
19 28.226828
20 28.094788
21 28.092979
22 28.055589
23 28.050346
24 27.989948
25 27.988528
26 27.973369
27 27.920668
28 27.827917
29 27.804575
30 27.801573
31 27.794997
32 27.745090
33 27.504005
34 27.496843
35 27.358193
36 27.354388
37 27.284486
38 27.229449
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #46 of 116
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #46 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.652 0.027 0.994 +25.36 4.64 0 2 34.18/ 34.20
2 3 0.348 0.261 0.021 +23.73 4.18 10 3 32.03/ 32.03
3 8 0.498 0.636 0.903 +22.22 3.77 7 1 30.14/ 30.14
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.359221 2
2 23.729714 3
3 22.216367 1
$$
SET #9 of 32 TRIAL #47 of 116
-----------------------------
Search Euler = 91.0 40.4 141.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2036
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0272 (4.57)
Highest Score (Z-score): 36.6779 (5.17)
Lowest Score (Z-score): -5.19378 (-3.98)
Finding symmetry equivalents...
Done
1013 unique interpolated peaks in FTF
Storing points...
Done
1013 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.229 0.264 0.127 36.8246 5.20
2 0.229 0.264 0.127 36.8071 5.20
3 0.937 0.118 0.914 31.6680 4.07
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.824560
2 36.807112
3 31.668017
4 31.657767
5 31.195059
6 31.179295
7 31.111587
8 31.095718
9 31.090798
10 31.048961
11 30.756713
12 30.647503
13 30.574217
14 30.451762
15 30.421480
16 29.650731
17 29.513127
18 29.507140
19 29.198861
20 29.195833
21 29.184676
22 29.172189
23 29.149627
24 29.136486
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #47 of 116
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #47 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.229 0.264 0.127 +27.87 5.20 0 2 36.82/ 36.82
2 11 0.246 0.701 0.814 +22.57 3.88 13 1 30.76/ 30.76
3 3 0.937 0.118 0.914 +22.17 4.07 7 2 31.67/ 31.67
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.870197 2
2 22.567686 1
3 22.170359 2
$$
SET #9 of 32 TRIAL #48 of 116
-----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7497
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1298 (4.77)
Highest Score (Z-score): 32.1854 (4.20)
Lowest Score (Z-score): -10.4124 (-4.72)
Finding symmetry equivalents...
Done
910 unique interpolated peaks in FTF
Storing points...
Done
910 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.767 0.336 0.916 32.3363 4.23
2 0.768 0.337 0.916 32.3189 4.23
3 0.068 0.865 0.384 30.1737 3.78
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.336337
2 32.318939
3 30.173672
4 30.082760
5 30.046764
6 30.018703
7 29.861864
8 29.787690
9 29.282844
10 29.271158
11 28.767312
12 28.498402
13 28.482508
14 28.480456
15 28.288230
16 28.112373
17 28.015069
18 27.999177
19 27.901446
20 27.898825
21 27.892160
22 27.876384
23 27.871919
24 27.857432
25 27.533091
26 27.515232
27 27.124745
28 27.026290
29 27.004207
30 26.978168
31 26.951218
32 26.947696
33 26.914445
34 26.779868
35 26.774838
36 26.694757
37 26.569650
38 26.554457
39 26.533312
40 26.513131
41 26.500198
42 26.406132
43 26.404694
44 26.343854
45 26.134255
46 26.112350
47 26.064233
48 26.015173
49 25.959592
50 25.911073
51 25.898525
52 25.891765
53 25.880948
54 25.795255
55 25.788681
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #48 of 116
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #48 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.767 0.336 0.916 +23.72 4.23 0 2 32.34/ 32.34
2 10 0.825 0.256 0.135 +21.24 3.59 7 2 29.27/ 29.28
3 8 0.825 0.214 0.021 +21.00 3.70 5 1 29.79/ 29.79
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.721083 2
2 21.243038 2
3 21.000074 1
$$
SET #9 of 32 TRIAL #49 of 116
-----------------------------
Search Euler = 259.3 118.9 320.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4063
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2042 (4.57)
Highest Score (Z-score): 33.3797 (4.41)
Lowest Score (Z-score): -8.2066 (-4.68)
Finding symmetry equivalents...
Done
1020 unique interpolated peaks in FTF
Storing points...
Done
1020 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.508 0.642 0.005 33.5771 4.46
2 0.508 0.642 0.006 33.5527 4.45
3 0.358 0.582 0.847 32.8664 4.30
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.577102
2 33.552748
3 32.866364
4 32.822063
5 30.674927
6 30.245632
7 30.042811
8 30.014589
9 29.860181
10 29.774671
11 29.505812
12 29.465972
13 29.244257
14 29.244220
15 28.963382
16 28.870812
17 28.686170
18 28.658343
19 28.459339
20 28.307321
21 28.212697
22 28.077250
23 28.011806
24 28.009808
25 27.818951
26 27.627858
27 27.624190
28 27.555517
29 27.547882
30 27.546442
31 27.483933
32 27.468491
33 27.453152
34 27.409866
35 27.392807
36 27.374445
37 27.234076
38 27.084387
39 27.058149
40 27.051778
41 27.022628
42 27.017146
43 27.005414
44 26.995346
45 26.972162
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #49 of 116
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #49 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.508 0.642 0.006 +24.41 4.45 0 2 33.55/ 33.58
2 4 0.357 0.581 0.847 +24.26 4.29 5 2 32.82/ 32.87
3 6 0.449 0.876 0.544 +21.21 3.73 15 1 30.25/ 30.25
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.405539 2
2 24.264201 2
3 21.209232 1
$$
SET #9 of 32 TRIAL #50 of 116
-----------------------------
Search Euler = 276.6 64.7 143.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0887
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7564 (4.61)
Highest Score (Z-score): 32.2388 (4.23)
Lowest Score (Z-score): -5.88297 (-4.05)
Finding symmetry equivalents...
Done
1081 unique interpolated peaks in FTF
Storing points...
Done
1081 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.072 0.367 0.227 32.3228 4.25
2 0.140 0.310 0.851 31.7216 4.12
3 0.937 0.598 0.753 31.2211 4.01
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.322794
2 31.721574
3 31.221055
4 29.825705
5 29.808672
6 29.723344
7 29.317206
8 28.508840
9 28.091565
10 28.066132
11 28.023295
12 28.014365
13 28.006115
14 27.990576
15 27.987241
16 27.965435
17 27.866351
18 27.733050
19 27.729916
20 27.724396
21 27.671718
22 27.622367
23 27.620391
24 27.566527
25 27.553774
26 27.533753
27 27.471006
28 27.470371
29 27.444233
30 27.395751
31 27.387540
32 27.304698
33 27.295428
34 27.252836
35 27.252278
36 27.227064
37 27.176378
38 27.129826
39 27.120224
40 27.089203
41 27.048877
42 27.006549
43 26.972894
44 26.901579
45 26.857210
46 26.853946
47 26.843339
48 26.820258
49 26.812738
50 26.811826
51 26.806840
52 26.800778
53 26.792270
54 26.743841
55 26.726909
56 26.647962
57 26.592262
58 26.580755
59 26.577678
60 26.573029
61 26.556578
62 26.543921
63 26.508866
64 26.502995
65 26.485659
66 26.480449
67 26.395323
68 26.390744
69 26.315345
70 26.298052
71 26.213320
72 26.137532
73 26.130473
74 26.085129
75 26.076745
76 26.024428
77 25.964488
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #50 of 116
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #50 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.072 0.367 0.227 +23.95 4.25 0 1 32.32/ 32.32
2 3 0.937 0.598 0.753 +22.87 4.01 15 1 31.22/ 31.22
3 2 0.140 0.310 0.851 +22.83 4.12 10 1 31.72/ 31.72
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.949675 1
2 22.866505 1
3 22.828125 1
$$
SET #9 of 32 TRIAL #51 of 116
-----------------------------
Search Euler = 39.8 158.1 286.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6721
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8435 (4.70)
Highest Score (Z-score): 35.6427 (4.85)
Lowest Score (Z-score): -6.22634 (-4.06)
Finding symmetry equivalents...
Done
931 unique interpolated peaks in FTF
Storing points...
Done
931 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.796 0.978 0.953 35.8261 4.89
2 0.797 0.978 0.953 35.8072 4.89
3 0.073 0.148 0.541 33.8973 4.48
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.826077
2 35.807191
3 33.897278
4 32.087284
5 32.074108
6 31.821110
7 31.033276
8 29.873746
9 29.829284
10 29.649890
11 29.637083
12 29.572454
13 29.494220
14 28.945186
15 28.681732
16 28.506886
17 28.410001
18 28.359390
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #51 of 116
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #51 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.796 0.978 0.953 +25.73 4.89 0 2 35.83/ 35.83
2 3 0.073 0.148 0.541 +25.02 4.48 13 1 33.90/ 33.90
3 4 0.593 0.558 0.847 +23.72 4.10 7 2 32.09/ 32.09
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.729505 2
2 25.024269 1
3 23.720113 2
$$
SET #9 of 32 TRIAL #52 of 116
-----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0671
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7704 (5.05)
Highest Score (Z-score): 31.7083 (3.95)
Lowest Score (Z-score): -6.983 (-3.71)
Finding symmetry equivalents...
Done
1007 unique interpolated peaks in FTF
Storing points...
Done
1007 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 117 sites over 67.5% of top
117 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.499 0.953 0.559 31.8237 3.97
2 0.499 0.953 0.559 31.7663 3.96
3 0.288 0.424 0.031 31.5575 3.92
#SITES = 117: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.823736
2 31.766316
3 31.557532
4 31.531996
5 31.519261
6 31.519198
7 30.699112
8 30.683473
9 30.277605
10 30.274404
11 30.087108
12 30.060636
13 29.548050
14 29.531877
15 29.443514
16 29.432156
17 29.428332
18 29.394867
19 29.337108
20 29.184146
21 29.058935
22 28.983338
23 28.940864
24 28.881132
25 28.759807
26 28.756338
27 28.749782
28 28.662354
29 28.635094
30 28.535551
31 28.520950
32 28.451307
33 28.237040
34 28.191681
35 28.119080
36 27.964627
37 27.951731
38 27.949204
39 27.750303
40 27.730337
41 27.651899
42 27.628625
43 27.400384
44 27.359784
45 27.357163
46 27.340119
47 27.232625
48 27.161622
49 27.155927
50 27.136697
51 27.126936
52 27.106092
53 27.079865
54 27.072382
55 26.968752
56 26.956553
57 26.797556
58 26.749739
59 26.712964
60 26.617339
61 26.549167
62 26.532404
63 26.490806
64 26.456899
65 26.440377
66 26.399349
67 26.386594
68 26.351151
69 26.330122
70 26.302073
71 26.289867
72 26.269918
73 26.264367
74 26.263675
75 26.253620
76 26.240809
77 26.240270
78 26.225120
79 26.219357
80 26.197155
81 26.197005
82 26.071309
83 26.068298
84 25.982063
85 25.967013
86 25.958900
87 25.949692
88 25.921775
89 25.892021
90 25.871532
91 25.847748
92 25.836114
93 25.824169
94 25.823563
95 25.812001
96 25.804749
97 25.776613
98 25.730834
99 25.716589
100 25.680839
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #52 of 116
0% 100%
|==| DONE
Top 117 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #52 of 116
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.081 0.267 0.138 +22.04 3.91 0 2 31.52/ 31.52
2 4 0.288 0.424 0.031 +21.72 3.91 5 2 31.53/ 31.56
3 7 0.618 0.993 0.428 +21.13 3.75 13 2 30.70/ 30.70
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.038898 2
2 21.721225 2
3 21.133411 2
$$
SET #9 of 32 TRIAL #53 of 116
-----------------------------
Search Euler = 145.6 2.6 255.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4054
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3132 (4.72)
Highest Score (Z-score): 33.9055 (4.57)
Lowest Score (Z-score): -9.76709 (-4.68)
Finding symmetry equivalents...
Done
936 unique interpolated peaks in FTF
Storing points...
Done
936 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.474 0.617 0.903 34.1938 4.63
2 0.645 0.035 0.999 32.9225 4.36
3 0.645 0.036 1.000 32.8958 4.36
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.193849
2 32.922516
3 32.895775
4 31.018890
5 30.680159
6 30.191082
7 30.160044
8 29.967437
9 29.805627
10 29.744601
11 29.735709
12 29.732737
13 29.724070
14 29.427091
15 29.137227
16 29.032012
17 29.030828
18 29.002094
19 28.695902
20 28.692510
21 28.690005
22 28.684796
23 28.634756
24 28.632316
25 28.317710
26 28.312581
27 28.193637
28 27.795956
29 27.790070
30 27.784081
31 27.649129
32 27.643916
33 27.584263
34 27.419935
35 27.357811
36 27.325288
37 27.240039
38 27.200892
39 27.192267
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #53 of 116
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #53 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.474 0.617 0.903 +25.62 4.63 0 1 34.19/ 34.19
2 2 0.645 0.035 0.999 +23.12 4.36 7 2 32.92/ 32.92
3 14 0.589 0.958 0.335 +22.07 3.62 12 1 29.43/ 29.43
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.620820 1
2 23.118170 2
3 22.073950 1
$$
SET #9 of 32 TRIAL #54 of 116
-----------------------------
Search Euler = 70.9 108.0 329.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0163
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6812 (4.60)
Highest Score (Z-score): 32.9221 (4.40)
Lowest Score (Z-score): -4.64328 (-3.77)
Finding symmetry equivalents...
Done
1029 unique interpolated peaks in FTF
Storing points...
Done
1029 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.817 0.835 0.838 33.0908 4.44
2 0.817 0.835 0.837 33.0867 4.44
3 0.146 0.993 0.423 31.4694 4.08
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.090791
2 33.086745
3 31.469406
4 31.449914
5 31.041054
6 31.039735
7 31.016279
8 30.298189
9 29.897182
10 29.894726
11 29.515727
12 29.505596
13 29.465031
14 29.271302
15 29.249997
16 29.238166
17 28.944286
18 28.905253
19 28.900048
20 28.864161
21 28.831602
22 28.811549
23 28.802374
24 28.774935
25 28.703211
26 28.658368
27 28.642986
28 28.638691
29 28.384080
30 28.356021
31 28.308484
32 28.103273
33 28.090754
34 28.071431
35 28.017896
36 27.988481
37 27.803149
38 27.703767
39 27.664917
40 27.625333
41 27.566076
42 27.418924
43 27.295401
44 27.232369
45 27.181572
46 27.177477
47 27.172920
48 27.148341
49 27.064411
50 27.009916
51 26.990451
52 26.956998
53 26.909859
54 26.789799
55 26.713384
56 26.684945
57 26.498281
58 26.486970
59 26.464560
60 26.460788
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #54 of 116
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #54 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.817 0.835 0.838 +24.43 4.44 0 2 33.09/ 33.09
2 3 0.146 0.993 0.423 +24.00 4.08 14 2 31.47/ 31.47
3 7 0.018 0.808 0.965 +23.04 3.99 6 1 31.02/ 31.02
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.432601 2
2 23.997468 2
3 23.041595 1
$$
SET #9 of 32 TRIAL #55 of 116
-----------------------------
Search Euler = 61.1 111.8 327.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.681
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3122 (4.66)
Highest Score (Z-score): 32.2607 (4.28)
Lowest Score (Z-score): -7.79456 (-4.31)
Finding symmetry equivalents...
Done
917 unique interpolated peaks in FTF
Storing points...
Done
917 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.546 0.873 0.405 32.4188 4.31
2 0.547 0.874 0.406 32.3955 4.31
3 0.810 0.842 0.848 32.2652 4.28
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.418799
2 32.395474
3 32.265220
4 31.882814
5 31.656379
6 29.438348
7 29.414714
8 29.359682
9 29.281766
10 29.163160
11 29.132043
12 29.079669
13 29.053330
14 28.722010
15 28.366049
16 28.359871
17 28.298640
18 28.005068
19 27.966500
20 27.694727
21 27.428824
22 27.332242
23 27.227040
24 27.123153
25 27.073609
26 27.016041
27 26.977530
28 26.975410
29 26.709353
30 26.567418
31 26.548409
32 26.540606
33 26.511407
34 26.459884
35 26.451787
36 26.426860
37 26.385277
38 26.374372
39 26.193108
40 26.126065
41 26.115041
42 26.082810
43 26.078382
44 26.078214
45 26.039235
46 25.982183
47 25.943822
48 25.925899
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #55 of 116
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #55 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.546 0.873 0.405 +24.13 4.31 0 3 32.42/ 32.42
2 3 0.810 0.842 0.848 +23.67 4.28 13 1 32.27/ 32.27
3 5 0.823 0.870 0.350 +22.57 4.15 6 1 31.66/ 31.66
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.128327 3
2 23.670355 1
3 22.566068 1
$$
SET #9 of 32 TRIAL #56 of 116
-----------------------------
Search Euler = 58.8 106.4 336.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8323
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7629 (4.81)
Highest Score (Z-score): 33.0715 (4.43)
Lowest Score (Z-score): -9.49774 (-4.42)
Finding symmetry equivalents...
Done
967 unique interpolated peaks in FTF
Storing points...
Done
967 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.527 0.870 0.385 33.1767 4.45
2 0.519 0.860 0.380 32.7673 4.37
3 0.017 0.069 0.214 32.4871 4.31
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.176682
2 32.767337
3 32.487127
4 30.900122
5 30.637041
6 29.941922
7 29.532285
8 29.478558
9 29.184941
10 29.102391
11 29.096513
12 28.361899
13 28.358961
14 28.252480
15 28.238983
16 28.117036
17 28.103185
18 27.960682
19 27.950032
20 27.945182
21 27.914279
22 27.747802
23 27.719098
24 27.508979
25 27.422313
26 27.187846
27 27.159841
28 27.159417
29 27.141933
30 27.138584
31 27.138519
32 27.136076
33 27.108738
34 27.061441
35 27.011152
36 26.965498
37 26.949774
38 26.923391
39 26.842461
40 26.817758
41 26.791342
42 26.774278
43 26.734822
44 26.713685
45 26.705325
46 26.691439
47 26.670702
48 26.507725
49 26.480435
50 26.460378
51 26.452411
52 26.439266
53 26.346764
54 26.338555
55 26.291404
56 26.284682
57 26.267799
58 26.256406
59 26.237556
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #56 of 116
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #56 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.527 0.870 0.385 +24.29 4.45 0 2 33.18/ 33.18
2 4 0.810 0.830 0.850 +21.93 3.98 14 2 30.90/ 30.90
3 3 0.017 0.069 0.214 +21.76 4.31 11 1 32.49/ 32.49
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.293211 2
2 21.934430 2
3 21.755725 1
$$
SET #9 of 32 TRIAL #57 of 116
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9829
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.559 (4.76)
Highest Score (Z-score): 36.9268 (5.12)
Lowest Score (Z-score): -8.4681 (-4.41)
Finding symmetry equivalents...
Done
902 unique interpolated peaks in FTF
Storing points...
Done
902 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 19 sites over 67.5% of top
19 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.656 0.024 0.985 37.0972 5.15
2 0.646 0.011 0.980 36.3686 5.00
3 0.492 0.630 0.903 33.4153 4.38
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.097192
2 36.368559
3 33.415260
4 33.411655
5 30.802828
6 30.746687
7 30.478994
8 30.025448
9 29.999736
10 29.967613
11 29.888913
12 29.871586
13 29.696382
14 29.695579
15 29.676204
16 29.662171
17 29.592230
18 29.367117
19 29.265359
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #57 of 116
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #57 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.646 0.011 0.980 +27.45 5.00 0 2 36.37/ 37.10
2 3 0.492 0.630 0.903 +24.60 4.38 7 2 33.42/ 33.42
3 7 0.365 0.271 0.005 +22.34 3.76 10 5 30.48/ 30.80
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.450774 2
2 24.597564 2
3 22.343102 5
$$
SET #9 of 32 TRIAL #58 of 116
-----------------------------
Search Euler = 76.4 114.5 322.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2265
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8293 (4.56)
Highest Score (Z-score): 31.2066 (4.03)
Lowest Score (Z-score): -6.30737 (-4.20)
Finding symmetry equivalents...
Done
991 unique interpolated peaks in FTF
Storing points...
Done
991 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 100 sites over 67.5% of top
100 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.314 0.982 0.002 31.3220 4.06
2 0.314 0.982 0.002 31.2976 4.05
3 0.780 0.462 0.405 29.7429 3.71
#SITES = 100: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.322006
2 31.297599
3 29.742895
4 29.738327
5 29.357526
6 29.346107
7 29.050084
8 29.035992
9 29.015962
10 28.890611
11 28.881256
12 28.769360
13 28.760874
14 28.728873
15 28.706035
16 28.329402
17 28.290495
18 28.282676
19 28.274045
20 28.136029
21 28.103686
22 28.075988
23 28.072903
24 28.051290
25 28.038838
26 27.915476
27 27.909025
28 27.882312
29 27.866402
30 27.845673
31 27.843836
32 27.726140
33 27.719956
34 27.612718
35 27.551851
36 27.413004
37 27.358890
38 27.225749
39 27.202203
40 27.102624
41 26.970513
42 26.969347
43 26.959616
44 26.949095
45 26.926971
46 26.907973
47 26.861695
48 26.853385
49 26.852135
50 26.619058
51 26.577163
52 26.460030
53 26.410239
54 26.390048
55 26.371224
56 26.354975
57 26.353712
58 26.341754
59 26.184384
60 26.139423
61 26.109114
62 26.042176
63 26.010195
64 26.009666
65 25.991754
66 25.964176
67 25.895195
68 25.843753
69 25.791029
70 25.763908
71 25.734588
72 25.732743
73 25.726021
74 25.722645
75 25.705249
76 25.697232
77 25.675004
78 25.637725
79 25.623358
80 25.617920
81 25.598850
82 25.552688
83 25.527321
84 25.513894
85 25.505624
86 25.457989
87 25.455477
88 25.453313
89 25.432499
90 25.414794
91 25.402115
92 25.392783
93 25.392278
94 25.380412
95 25.370164
96 25.359457
97 25.344935
98 25.333407
99 25.324776
100 25.316373
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #58 of 116
0% 100%
|==| DONE
Top 100 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #58 of 116
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.780 0.463 0.405 +21.65 3.71 0 2 29.74/ 29.74
2 1 0.314 0.982 0.002 +21.62 4.06 12 2 31.32/ 31.32
3 31 0.152 0.986 0.417 +20.15 3.29 10 1 27.84/ 27.84
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.652470 2
2 21.621711 2
3 20.148091 1
$$
SET #9 of 32 TRIAL #59 of 116
-----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.507
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.96 (4.73)
Highest Score (Z-score): 34.4337 (4.54)
Lowest Score (Z-score): -6.62576 (-4.14)
Finding symmetry equivalents...
Done
929 unique interpolated peaks in FTF
Storing points...
Done
929 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.657 0.024 0.975 34.5569 4.57
2 0.016 0.077 0.474 32.1917 4.07
3 0.017 0.078 0.474 32.1709 4.06
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.556890
2 32.191702
3 32.170884
4 31.649471
5 31.630303
6 31.587727
7 31.472603
8 30.541295
9 30.535818
10 30.199460
11 29.583722
12 29.532554
13 29.438847
14 29.400929
15 29.356010
16 29.355970
17 29.198366
18 29.189561
19 29.141240
20 29.133016
21 29.126977
22 28.848106
23 28.835769
24 28.714397
25 28.418108
26 28.242137
27 27.934531
28 27.928678
29 27.899938
30 27.750590
31 27.696838
32 27.694877
33 27.680128
34 27.598863
35 27.595266
36 27.589606
37 27.549334
38 27.542910
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #59 of 116
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #59 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.657 0.024 0.975 +24.92 4.57 0 1 34.56/ 34.56
2 3 0.017 0.078 0.474 +23.04 4.06 14 3 32.17/ 32.19
3 4 0.723 0.303 0.996 +22.21 3.95 5 1 31.65/ 31.65
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.920046 1
2 23.037260 3
3 22.209891 1
$$
SET #9 of 32 TRIAL #60 of 116
-----------------------------
Search Euler = 268.2 87.9 143.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2031
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1969 (4.92)
Highest Score (Z-score): 35.3279 (4.90)
Lowest Score (Z-score): -10.5016 (-4.41)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.921 0.922 0.949 35.4395 4.93
2 0.112 0.457 0.975 32.9025 4.41
3 0.327 0.626 0.055 30.8226 3.99
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.439461
2 32.902464
3 30.822608
4 30.473759
5 30.029612
6 29.189003
7 28.972376
8 28.395403
9 28.252324
10 28.058483
11 28.051634
12 28.046515
13 27.903017
14 27.886886
15 27.841238
16 27.666716
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #60 of 116
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #60 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.112 0.457 0.975 +24.57 4.41 0 1 32.90/ 32.90
2 1 0.921 0.922 0.949 +24.40 4.93 10 1 35.44/ 35.44
3 5 0.839 0.985 0.772 +21.29 3.83 9 1 30.03/ 30.03
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.574553 1
2 24.403089 1
3 21.286315 1
$$
SET #9 of 32 TRIAL #61 of 116
-----------------------------
Search Euler = 75.0 112.8 328.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5692
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5824 (4.59)
Highest Score (Z-score): 31.9852 (4.23)
Lowest Score (Z-score): -5.19562 (-3.87)
Finding symmetry equivalents...
Done
1008 unique interpolated peaks in FTF
Storing points...
Done
1008 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 99 sites over 67.5% of top
99 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.017 0.816 0.959 32.0331 4.24
2 0.303 0.964 0.985 30.5054 3.91
3 0.304 0.965 0.986 30.4914 3.90
#SITES = 99: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.033126
2 30.505401
3 30.491369
4 30.334874
5 30.248379
6 29.846332
7 29.809135
8 29.650889
9 29.642810
10 29.236143
11 29.166991
12 28.993417
13 28.518639
14 28.492506
15 28.236867
16 28.207595
17 28.199317
18 28.198620
19 28.032445
20 28.031110
21 28.024642
22 28.016824
23 27.998865
24 27.992676
25 27.874125
26 27.866057
27 27.772771
28 27.601447
29 27.535323
30 27.450062
31 27.441945
32 27.364653
33 27.349655
34 27.250153
35 27.176166
36 27.106089
37 27.079505
38 27.074047
39 27.068663
40 27.063083
41 27.060765
42 27.049191
43 27.048833
44 27.017640
45 26.993338
46 26.992805
47 26.977061
48 26.974494
49 26.942352
50 26.938147
51 26.933964
52 26.893971
53 26.892622
54 26.860995
55 26.645398
56 26.634242
57 26.539633
58 26.528841
59 26.520018
60 26.482563
61 26.394366
62 26.342907
63 26.332392
64 26.302967
65 26.298161
66 26.272230
67 26.261646
68 26.188329
69 26.182170
70 26.172980
71 26.167252
72 26.163094
73 26.131387
74 26.117516
75 26.102061
76 26.075034
77 26.056470
78 26.054770
79 26.027579
80 26.016331
81 26.015694
82 26.002775
83 25.995174
84 25.979088
85 25.977802
86 25.954071
87 25.934950
88 25.923046
89 25.921836
90 25.917761
91 25.891940
92 25.877840
93 25.876112
94 25.858551
95 25.820563
96 25.817185
97 25.802763
98 25.757297
99 25.744314
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #61 of 116
0% 100%
|==| DONE
Top 99 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #61 of 116
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.017 0.816 0.959 +23.64 4.24 0 1 32.03/ 32.03
2 5 0.055 0.061 0.237 +21.52 3.85 8 2 30.25/ 30.33
3 6 0.816 0.835 0.837 +21.14 3.76 5 2 29.85/ 29.85
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.638941 1
2 21.518760 2
3 21.140226 2
$$
SET #9 of 32 TRIAL #62 of 116
-----------------------------
Search Euler = 44.3 163.9 284.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1175
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7413 (4.73)
Highest Score (Z-score): 39.3451 (5.63)
Lowest Score (Z-score): -4.40911 (-3.63)
Finding symmetry equivalents...
Done
960 unique interpolated peaks in FTF
Storing points...
Done
960 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 9 sites over 67.5% of top
9 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.789 0.988 0.951 39.5070 5.66
2 0.790 0.989 0.952 39.4946 5.66
3 0.806 0.006 0.962 37.9255 5.33
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.506969
2 39.494557
3 37.925487
4 34.709559
5 34.694661
6 31.817902
7 31.790328
8 30.902932
9 30.881994
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #62 of 116
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #62 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.790 0.989 0.952 +29.26 5.66 0 3 39.49/ 39.51
2 5 0.072 0.158 0.537 +25.77 4.65 13 2 34.69/ 34.71
3 8 0.917 0.982 0.750 +22.14 3.84 6 2 30.90/ 30.90
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.259204 3
2 25.767919 2
3 22.141897 2
$$
SET #9 of 32 TRIAL #63 of 116
-----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8469
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.414 (4.74)
Highest Score (Z-score): 33.5541 (4.46)
Lowest Score (Z-score): -5.45758 (-3.77)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.518 0.938 0.451 33.6333 4.48
2 0.244 0.249 0.135 33.1048 4.37
3 0.958 0.525 0.703 32.7809 4.30
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.633270
2 33.104841
3 32.780875
4 32.758907
5 30.794722
6 30.788881
7 30.781469
8 30.726882
9 30.723927
10 30.473910
11 30.235680
12 30.201028
13 29.938416
14 28.781276
15 28.693581
16 28.537635
17 28.452829
18 28.370606
19 28.338995
20 28.264005
21 28.234866
22 28.212898
23 28.088871
24 28.012785
25 27.838259
26 27.835860
27 27.835851
28 27.699304
29 27.597170
30 27.564082
31 27.458130
32 27.419616
33 27.267770
34 27.242010
35 27.223056
36 27.214688
37 27.180315
38 27.142449
39 27.141072
40 27.126348
41 27.021137
42 26.983919
43 26.921784
44 26.881619
45 26.859958
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #63 of 116
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #63 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.958 0.525 0.703 +23.85 4.30 0 2 32.78/ 32.78
2 1 0.518 0.938 0.451 +23.77 4.48 11 1 33.63/ 33.63
3 2 0.244 0.249 0.135 +23.53 4.37 15 1 33.10/ 33.10
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.848742 2
2 23.766696 1
3 23.532418 1
$$
SET #9 of 32 TRIAL #64 of 116
-----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5861
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9025 (4.64)
Highest Score (Z-score): 35.1559 (4.80)
Lowest Score (Z-score): -4.67604 (-3.79)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.237 0.265 0.140 35.2249 4.81
2 0.238 0.700 0.814 30.9557 3.89
3 0.503 0.453 0.845 30.7754 3.85
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.224877
2 30.955652
3 30.775419
4 30.774504
5 30.647558
6 30.611432
7 30.588334
8 30.539883
9 30.517325
10 30.505573
11 30.382442
12 30.372041
13 30.282907
14 30.266140
15 29.807464
16 29.588735
17 28.972154
18 28.930508
19 28.701925
20 28.647778
21 28.578522
22 28.571665
23 28.543809
24 28.420624
25 28.415146
26 28.412950
27 28.409066
28 28.395521
29 28.213993
30 28.144698
31 28.088204
32 28.058330
33 28.055721
34 28.036489
35 28.026020
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #64 of 116
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #64 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.237 0.265 0.140 +25.95 4.81 0 1 35.22/ 35.22
2 2 0.238 0.700 0.814 +22.20 3.89 13 1 30.96/ 30.96
3 8 0.320 0.975 0.318 +21.73 3.80 9 2 30.54/ 30.54
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.950635 1
2 22.196289 1
3 21.729360 2
$$
SET #9 of 32 TRIAL #65 of 116
-----------------------------
Search Euler = 296.6 4.1 103.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6724
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3059 (4.71)
Highest Score (Z-score): 34.2902 (4.67)
Lowest Score (Z-score): -7.97181 (-4.31)
Finding symmetry equivalents...
Done
961 unique interpolated peaks in FTF
Storing points...
Done
961 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.472 0.616 0.901 34.4902 4.71
2 0.645 0.031 0.994 31.8406 4.15
3 0.664 0.294 0.019 31.7613 4.13
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.490163
2 31.840645
3 31.761264
4 31.752158
5 31.595514
6 29.935721
7 29.933994
8 29.813090
9 29.809499
10 29.704299
11 28.980811
12 28.816909
13 28.741248
14 28.723061
15 28.612310
16 28.429787
17 28.336921
18 28.331613
19 28.306015
20 28.300229
21 28.159272
22 27.974984
23 27.946956
24 27.929668
25 27.877261
26 27.835364
27 27.635175
28 27.613396
29 27.603594
30 27.600283
31 27.560219
32 27.511609
33 27.509964
34 27.469747
35 27.363437
36 27.318858
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #65 of 116
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #65 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.472 0.616 0.901 +25.27 4.71 0 1 34.49/ 34.49
2 5 0.638 0.017 0.987 +22.76 4.10 7 2 31.60/ 31.84
3 3 0.664 0.294 0.019 +22.00 4.13 10 2 31.76/ 31.76
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.265857 1
2 22.760859 2
3 21.998560 2
$$
SET #9 of 32 TRIAL #66 of 116
-----------------------------
Search Euler = 327.3 8.7 82.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4887
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.809 (4.75)
Highest Score (Z-score): 38.0802 (5.32)
Lowest Score (Z-score): -8.19453 (-4.42)
Finding symmetry equivalents...
Done
926 unique interpolated peaks in FTF
Storing points...
Done
926 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.655 0.020 0.979 38.1849 5.34
2 0.010 0.067 0.482 32.1689 4.07
3 0.494 0.627 0.897 31.7093 3.98
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.184947
2 32.168872
3 31.709347
4 31.698286
5 30.090516
6 30.088407
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #66 of 116
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #66 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.655 0.020 0.979 +27.81 5.34 0 1 38.18/ 38.18
2 2 0.010 0.067 0.482 +22.97 4.07 14 1 32.17/ 32.17
3 4 0.494 0.629 0.897 +22.58 3.98 7 2 31.70/ 31.71
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.810797 1
2 22.969366 1
3 22.577025 2
$$
SET #9 of 32 TRIAL #67 of 116
-----------------------------
Search Euler = 249.8 82.3 342.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7147
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3307 (4.67)
Highest Score (Z-score): 32.6772 (4.36)
Lowest Score (Z-score): -5.75958 (-3.88)
Finding symmetry equivalents...
Done
903 unique interpolated peaks in FTF
Storing points...
Done
903 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.797 0.016 0.086 32.7145 4.37
2 0.796 0.016 0.086 32.6780 4.36
3 0.423 0.985 0.861 30.6584 3.93
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.714546
2 32.677980
3 30.658411
4 30.612030
5 30.111056
6 29.258100
7 29.240237
8 29.223511
9 28.946213
10 28.656398
11 28.296904
12 28.286448
13 28.286051
14 28.267149
15 28.228000
16 28.219901
17 28.073676
18 28.061302
19 28.061200
20 28.060532
21 27.830265
22 27.816898
23 27.769910
24 27.758727
25 27.536417
26 27.497291
27 27.478818
28 27.441570
29 27.439220
30 27.415328
31 27.414704
32 27.359913
33 27.276298
34 27.273684
35 27.263612
36 27.079481
37 27.036210
38 26.935619
39 26.934797
40 26.919483
41 26.848136
42 26.835122
43 26.775564
44 26.726895
45 26.724527
46 26.536739
47 26.519360
48 26.502282
49 26.461619
50 26.431260
51 26.396545
52 26.386559
53 26.373402
54 26.360875
55 26.337459
56 26.251592
57 26.237382
58 26.226582
59 26.225373
60 26.206195
61 26.204060
62 26.188788
63 26.153294
64 26.117185
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #67 of 116
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #67 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.797 0.016 0.086 +22.79 4.37 0 2 32.71/ 32.71
2 3 0.423 0.985 0.861 +22.57 3.93 9 3 30.66/ 30.66
3 6 0.098 0.625 0.503 +20.80 3.63 13 1 29.26/ 29.26
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.793684 2
2 22.573998 3
3 20.797099 1
$$
SET #9 of 32 TRIAL #68 of 116
-----------------------------
Search Euler = 277.0 74.8 120.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0693
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.955 (4.45)
Highest Score (Z-score): 32.5644 (4.41)
Lowest Score (Z-score): -7.81364 (-4.67)
Finding symmetry equivalents...
Done
966 unique interpolated peaks in FTF
Storing points...
Done
966 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.346 0.637 0.034 32.6940 4.44
2 0.713 0.440 0.958 31.8213 4.24
3 0.990 0.313 0.730 31.2656 4.12
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.694008
2 31.821339
3 31.265559
4 30.998659
5 30.748328
6 30.504135
7 30.429031
8 30.425351
9 30.410402
10 30.369600
11 30.168496
12 30.133308
13 30.046073
14 29.777448
15 29.094366
16 29.064798
17 29.064712
18 28.861060
19 28.660246
20 28.154310
21 27.891498
22 27.781391
23 27.627772
24 27.292389
25 27.172686
26 27.096556
27 27.082035
28 26.858066
29 26.820096
30 26.758203
31 26.755116
32 26.748887
33 26.641752
34 26.567698
35 26.510327
36 26.478442
37 26.467664
38 26.463270
39 26.462758
40 26.435617
41 26.411589
42 26.406981
43 26.394541
44 26.370076
45 26.332080
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #68 of 116
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #68 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.346 0.637 0.034 +24.02 4.44 0 1 32.69/ 32.69
2 3 0.990 0.313 0.730 +23.01 4.12 9 1 31.27/ 31.27
3 2 0.713 0.440 0.958 +22.29 4.24 10 1 31.82/ 31.82
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.019770 1
2 23.012703 1
3 22.289858 1
$$
SET #9 of 32 TRIAL #69 of 116
-----------------------------
Search Euler = 246.6 81.3 349.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9272
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6517 (4.63)
Highest Score (Z-score): 32.3937 (4.26)
Lowest Score (Z-score): -6.03374 (-4.04)
Finding symmetry equivalents...
Done
919 unique interpolated peaks in FTF
Storing points...
Done
919 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.786 0.006 0.079 32.4387 4.27
2 0.787 0.006 0.079 32.4250 4.27
3 0.832 0.165 0.033 31.7619 4.13
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.438689
2 32.425034
3 31.761901
4 30.742990
5 30.677046
6 29.503413
7 28.935347
8 28.918438
9 28.894429
10 28.881315
11 28.865638
12 28.855663
13 28.520135
14 28.260227
15 28.228509
16 28.177052
17 28.106230
18 27.921436
19 27.698115
20 27.684592
21 27.637803
22 27.636385
23 27.314592
24 27.293257
25 27.233022
26 27.199321
27 27.180996
28 27.177719
29 27.153592
30 27.138920
31 27.081165
32 27.065694
33 26.983881
34 26.902281
35 26.889876
36 26.828072
37 26.736506
38 26.649917
39 26.640152
40 26.635265
41 26.611316
42 26.610946
43 26.586187
44 26.556443
45 26.537227
46 26.524912
47 26.351566
48 26.176665
49 26.156894
50 26.140586
51 26.118480
52 26.108063
53 26.064806
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #69 of 116
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #69 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.786 0.006 0.079 +22.85 4.27 0 2 32.44/ 32.44
2 3 0.832 0.165 0.033 +22.37 4.13 4 1 31.76/ 31.76
3 4 0.423 0.982 0.858 +22.29 3.91 9 2 30.74/ 30.74
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.854388 2
2 22.370147 1
3 22.292107 2
$$
SET #9 of 32 TRIAL #70 of 116
-----------------------------
Search Euler = 240.6 85.6 356.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3161
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7212 (4.56)
Highest Score (Z-score): 31.8148 (4.19)
Lowest Score (Z-score): -5.71234 (-4.04)
Finding symmetry equivalents...
Done
815 unique interpolated peaks in FTF
Storing points...
Done
815 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.084 0.987 0.354 31.9429 4.22
2 0.823 0.160 0.036 31.4094 4.10
3 0.823 0.160 0.036 31.3690 4.09
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.942945
2 31.409397
3 31.368999
4 31.235005
5 29.905259
6 29.871510
7 29.859496
8 29.832563
9 29.129058
10 29.126006
11 29.112998
12 28.310930
13 28.292435
14 28.238499
15 28.211114
16 28.210896
17 28.189173
18 27.849117
19 27.830519
20 27.828982
21 27.825458
22 27.816941
23 27.771391
24 27.765680
25 27.581451
26 27.563265
27 27.458560
28 27.395647
29 27.375542
30 27.168057
31 27.144093
32 26.959299
33 26.843389
34 26.780045
35 26.637745
36 26.618044
37 26.598883
38 26.589050
39 26.523405
40 26.508913
41 26.506619
42 26.491964
43 26.459704
44 26.257400
45 26.217057
46 26.190151
47 26.181382
48 26.155959
49 26.115245
50 26.114693
51 26.099575
52 26.037078
53 25.987604
54 25.985002
55 25.976253
56 25.973315
57 25.965392
58 25.924491
59 25.850219
60 25.846692
61 25.823325
62 25.764334
63 25.757080
64 25.742130
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #70 of 116
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #70 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.084 0.987 0.354 +22.54 4.22 0 2 31.94/ 31.94
2 2 0.823 0.160 0.036 +21.73 4.10 12 2 31.41/ 31.41
3 6 0.416 0.976 0.827 +21.19 3.76 14 1 29.87/ 29.87
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.538318 2
2 21.726329 2
3 21.189828 1
$$
SET #9 of 32 TRIAL #71 of 116
-----------------------------
Search Euler = 255.1 80.7 332.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2514
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9485 (4.67)
Highest Score (Z-score): 30.7572 (4.03)
Lowest Score (Z-score): -7.24778 (-4.11)
Finding symmetry equivalents...
Done
924 unique interpolated peaks in FTF
Storing points...
Done
924 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 98 sites over 67.5% of top
98 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.281 0.913 0.539 30.7617 4.03
2 0.410 0.985 0.428 30.6576 4.01
3 0.397 0.975 0.423 30.1740 3.91
#SITES = 98: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.761660
2 30.657591
3 30.173978
4 30.093969
5 30.068727
6 29.610488
7 29.529188
8 29.523118
9 28.786210
10 28.719102
11 28.698528
12 28.538436
13 28.391282
14 28.246409
15 28.204728
16 27.880406
17 27.741842
18 27.625193
19 27.576662
20 27.563594
21 27.470200
22 27.366901
23 27.365596
24 27.249101
25 27.116142
26 27.060273
27 27.054983
28 27.028211
29 27.000742
30 26.978864
31 26.905447
32 26.884606
33 26.531852
34 26.515902
35 26.506930
36 26.497954
37 26.356553
38 26.328162
39 26.315983
40 26.299102
41 26.276444
42 26.155583
43 26.124908
44 26.067087
45 26.066900
46 25.998113
47 25.989024
48 25.982266
49 25.954095
50 25.937140
51 25.932606
52 25.888309
53 25.883253
54 25.857863
55 25.834660
56 25.780614
57 25.779913
58 25.775959
59 25.752649
60 25.634321
61 25.613388
62 25.583728
63 25.564661
64 25.542840
65 25.537630
66 25.534379
67 25.534330
68 25.523255
69 25.518291
70 25.484416
71 25.484302
72 25.418431
73 25.399345
74 25.303722
75 25.275856
76 25.247459
77 25.243439
78 25.243129
79 25.219674
80 25.110193
81 25.056281
82 25.044067
83 25.036330
84 25.035461
85 25.018290
86 25.014258
87 24.955609
88 24.886091
89 24.870960
90 24.842620
91 24.776870
92 24.738429
93 24.730463
94 24.711100
95 24.710621
96 24.697998
97 24.694120
98 24.679474
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #71 of 116
0% 100%
|==| DONE
Top 98 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #71 of 116
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.410 0.985 0.428 +22.34 4.01 0 2 30.66/ 30.66
2 1 0.281 0.913 0.539 +21.81 4.03 4 1 30.76/ 30.76
3 4 0.785 0.154 0.519 +21.66 3.89 7 3 30.09/ 30.09
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.336851 2
2 21.805960 1
3 21.663190 3
$$
SET #9 of 32 TRIAL #72 of 116
-----------------------------
Search Euler = 82.9 72.2 320.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1192
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0304 (5.02)
Highest Score (Z-score): 31.4623 (4.07)
Lowest Score (Z-score): -8.12983 (-3.82)
Finding symmetry equivalents...
Done
875 unique interpolated peaks in FTF
Storing points...
Done
875 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.593 0.083 0.961 31.5951 4.10
2 0.705 0.365 0.985 30.8489 3.95
3 0.706 0.365 0.985 30.8431 3.95
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.595052
2 30.848894
3 30.843124
4 29.892330
5 29.398429
6 29.293095
7 28.983530
8 28.949865
9 28.761837
10 28.752313
11 28.617995
12 28.385296
13 28.093099
14 28.074959
15 28.064766
16 28.061175
17 28.056350
18 27.950813
19 27.944323
20 27.879989
21 27.870664
22 27.840410
23 27.795169
24 27.773508
25 27.458701
26 27.455303
27 27.416680
28 27.358091
29 27.327228
30 27.296034
31 27.280818
32 27.256257
33 27.254620
34 27.220397
35 27.203946
36 26.984765
37 26.972010
38 26.965481
39 26.964919
40 26.961288
41 26.798445
42 26.683017
43 26.587162
44 26.587145
45 26.508726
46 26.497409
47 26.460394
48 26.441281
49 26.422834
50 26.412442
51 26.401587
52 26.386353
53 26.315999
54 26.312457
55 26.291390
56 26.278252
57 26.252846
58 26.191868
59 25.993797
60 25.935511
61 25.913050
62 25.879791
63 25.869060
64 25.792972
65 25.751585
66 25.735863
67 25.694300
68 25.660863
69 25.656850
70 25.631003
71 25.597153
72 25.469637
73 25.412569
74 25.409855
75 25.378170
76 25.361272
77 25.311632
78 25.306407
79 25.275058
80 25.267709
81 25.174496
82 25.165747
83 25.130448
84 25.036090
85 24.999681
86 24.989609
87 24.978314
88 24.963105
89 24.955022
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #72 of 116
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #72 of 116
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.705 0.365 0.985 +22.24 3.95 0 2 30.85/ 30.85
2 1 0.593 0.083 0.961 +22.00 4.10 5 1 31.60/ 31.60
3 7 0.291 0.422 0.035 +20.32 3.58 9 2 28.98/ 28.98
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.236828 2
2 22.004629 1
3 20.322038 2
$$
SET #9 of 32 TRIAL #73 of 116
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3273
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8175 (4.69)
Highest Score (Z-score): 40.8572 (5.97)
Lowest Score (Z-score): -6.8269 (-4.18)
Finding symmetry equivalents...
Done
978 unique interpolated peaks in FTF
Storing points...
Done
978 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 2 sites over 67.5% of top
2 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.784 0.991 0.943 40.8858 5.98
2 0.785 0.992 0.943 40.8641 5.97
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.885756
2 40.864137
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #73 of 116
0% 100%
|==| DONE
Top 2 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #73 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There was 1 peak
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.785 0.992 0.943 +30.35 5.97 0 2 40.86/ 40.89
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.353335 2
$$
SET #9 of 32 TRIAL #74 of 116
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5185
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3994 (5.15)
Highest Score (Z-score): 33.2361 (4.24)
Lowest Score (Z-score): -8.63483 (-3.89)
Finding symmetry equivalents...
Done
964 unique interpolated peaks in FTF
Storing points...
Done
964 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.373 0.214 0.064 33.3224 4.26
2 0.856 0.221 0.071 32.9699 4.19
3 0.873 0.862 0.375 32.7109 4.14
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.322385
2 32.969898
3 32.710908
4 32.687515
5 32.610082
6 30.913505
7 30.007202
8 29.493649
9 29.408446
10 29.403807
11 29.001099
12 28.981268
13 28.643407
14 28.459673
15 28.249554
16 28.240330
17 28.237845
18 28.021489
19 27.983305
20 27.953356
21 27.950835
22 27.831742
23 27.798910
24 27.555023
25 27.544094
26 27.443375
27 27.436905
28 27.427555
29 27.423114
30 27.319804
31 27.303022
32 27.289703
33 27.060580
34 26.781981
35 26.753762
36 26.746417
37 26.680078
38 26.612735
39 26.597859
40 26.590633
41 26.537643
42 26.527710
43 26.498118
44 26.429051
45 26.418601
46 26.381597
47 26.371770
48 26.368251
49 26.366319
50 26.341443
51 26.315140
52 26.219489
53 26.213506
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #74 of 116
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #74 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.873 0.862 0.375 +22.75 4.14 0 2 32.69/ 32.71
2 2 0.856 0.221 0.071 +22.49 4.19 12 2 32.97/ 32.97
3 1 0.373 0.214 0.064 +22.40 4.26 13 1 33.32/ 33.32
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.750670 2
2 22.492500 2
3 22.399188 1
$$
SET #9 of 32 TRIAL #75 of 116
-----------------------------
Search Euler = 245.4 84.2 354.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9958
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8901 (4.52)
Highest Score (Z-score): 32.4635 (4.33)
Lowest Score (Z-score): -5.10981 (-3.99)
Finding symmetry equivalents...
Done
896 unique interpolated peaks in FTF
Storing points...
Done
896 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.826 0.162 0.033 32.6665 4.38
2 0.838 0.174 0.037 31.8746 4.20
3 0.777 0.999 0.077 30.8429 3.97
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.666454
2 31.874569
3 30.842882
4 30.503723
5 30.288648
6 30.272996
7 30.161255
8 30.097162
9 28.358713
10 28.198102
11 27.814128
12 27.807468
13 27.706170
14 27.705761
15 27.676610
16 27.637801
17 27.618478
18 27.531212
19 27.514739
20 27.467384
21 27.456225
22 27.450485
23 27.426059
24 27.300684
25 27.057155
26 27.038976
27 27.021773
28 26.925695
29 26.887390
30 26.820657
31 26.796246
32 26.794437
33 26.787011
34 26.769433
35 26.756609
36 26.753660
37 26.744005
38 26.736317
39 26.712578
40 26.634242
41 26.490880
42 26.476922
43 26.418468
44 26.400231
45 26.359876
46 26.341568
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #75 of 116
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #75 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.826 0.162 0.033 +23.19 4.38 0 2 32.67/ 32.67
2 3 0.777 0.999 0.077 +21.87 3.97 4 1 30.84/ 30.84
3 7 0.415 0.970 0.838 +21.23 3.82 8 2 30.16/ 30.16
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.191673 2
2 21.871082 1
3 21.232794 2
$$
SET #9 of 32 TRIAL #76 of 116
-----------------------------
Search Euler = 95.3 12.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6567
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9943 (4.78)
Highest Score (Z-score): 36.0601 (5.04)
Lowest Score (Z-score): -7.77592 (-4.14)
Finding symmetry equivalents...
Done
865 unique interpolated peaks in FTF
Storing points...
Done
865 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.271 0.024 0.025 36.2397 5.07
2 0.271 0.023 0.025 36.2317 5.07
3 0.732 0.883 0.422 29.5869 3.68
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.239729
2 36.231675
3 29.586949
4 29.531741
5 29.410974
6 29.298709
7 29.119524
8 29.070123
9 29.030408
10 28.794524
11 28.794376
12 28.789730
13 28.764820
14 28.728521
15 28.627232
16 28.606496
17 28.486690
18 28.462294
19 28.423933
20 28.414782
21 28.384844
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #76 of 116
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #76 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.271 0.023 0.025 +27.59 5.07 0 2 36.23/ 36.24
2 6 0.578 0.986 0.865 +21.03 3.62 8 2 29.30/ 29.53
3 8 0.971 0.387 0.936 +20.48 3.57 11 4 29.07/ 29.12
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.589162 2
2 21.026066 2
3 20.475880 4
$$
SET #9 of 32 TRIAL #77 of 116
-----------------------------
Search Euler = 35.2 161.6 285.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.295
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1395 (4.65)
Highest Score (Z-score): 32.7295 (4.42)
Lowest Score (Z-score): -7.25014 (-4.17)
Finding symmetry equivalents...
Done
919 unique interpolated peaks in FTF
Storing points...
Done
919 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.084 0.147 0.541 32.8814 4.46
2 0.799 0.973 0.953 32.1242 4.29
3 0.557 0.148 0.058 29.7129 3.78
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.881429
2 32.124197
3 29.712893
4 29.478968
5 28.604315
6 28.520490
7 28.512923
8 28.171006
9 28.087245
10 28.069530
11 28.044979
12 28.020365
13 28.010781
14 27.675046
15 27.672202
16 27.453418
17 27.442973
18 27.435527
19 27.424115
20 27.387516
21 27.373823
22 27.357463
23 27.014362
24 26.970140
25 26.764127
26 26.489878
27 26.432523
28 26.428892
29 26.382374
30 26.368818
31 26.291161
32 26.243157
33 26.241272
34 26.215924
35 26.214826
36 26.214785
37 26.206127
38 26.204825
39 26.202544
40 26.188302
41 26.179523
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #77 of 116
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #77 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.084 0.147 0.541 +24.39 4.46 0 1 32.88/ 32.88
2 2 0.799 0.973 0.953 +22.95 4.29 13 1 32.12/ 32.12
3 4 0.349 0.022 0.371 +21.77 3.73 8 1 29.48/ 29.48
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.389581 1
2 22.947446 1
3 21.770186 1
$$
SET #9 of 32 TRIAL #78 of 116
-----------------------------
Search Euler = 84.4 19.5 134.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2793
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0495 (4.76)
Highest Score (Z-score): 32.2804 (4.25)
Lowest Score (Z-score): -5.71569 (-3.73)
Finding symmetry equivalents...
Done
962 unique interpolated peaks in FTF
Storing points...
Done
962 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.527 0.946 0.450 32.5069 4.30
2 0.527 0.945 0.450 32.4539 4.29
3 0.272 0.018 0.022 31.3617 4.06
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.506923
2 32.453901
3 31.361716
4 31.160527
5 31.134772
6 31.114225
7 30.833838
8 30.821011
9 30.811973
10 30.801867
11 30.789333
12 30.779235
13 30.321738
14 30.010541
15 29.639592
16 29.634063
17 29.545413
18 29.478506
19 29.466198
20 29.243365
21 29.173069
22 29.170130
23 29.165578
24 29.033120
25 28.808287
26 28.619400
27 28.593785
28 28.593381
29 28.411412
30 28.377368
31 28.310113
32 28.071885
33 27.996260
34 27.969571
35 27.730194
36 27.675473
37 27.664183
38 27.605804
39 27.582820
40 27.554836
41 27.385326
42 27.322628
43 27.130454
44 27.119230
45 27.117913
46 27.081598
47 27.061495
48 26.893060
49 26.792920
50 26.780521
51 26.753836
52 26.732606
53 26.660699
54 26.514708
55 26.436062
56 26.287782
57 26.182914
58 26.136073
59 26.135154
60 26.125028
61 26.117015
62 26.098757
63 26.097552
64 26.046147
65 26.031145
66 26.026664
67 26.005453
68 26.002295
69 25.996402
70 25.972242
71 25.963888
72 25.958870
73 25.894858
74 25.886528
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #78 of 116
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #78 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.272 0.018 0.022 +22.66 4.06 0 2 31.36/ 31.36
2 5 0.959 0.520 0.701 +22.17 4.01 10 1 31.13/ 31.13
3 2 0.527 0.945 0.450 +21.78 4.29 13 2 32.45/ 32.51
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.661752 2
2 22.166517 1
3 21.778755 2
$$
SET #9 of 32 TRIAL #79 of 116
-----------------------------
Search Euler = 96.0 73.2 123.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8938
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1254 (4.63)
Highest Score (Z-score): 36.1126 (5.18)
Lowest Score (Z-score): -6.13701 (-3.94)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.485 0.120 0.002 36.1873 5.19
2 0.486 0.120 0.003 36.1567 5.19
3 0.167 0.828 0.974 32.8166 4.47
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.187290
2 36.156702
3 32.816560
4 32.342221
5 32.340295
6 30.301635
7 30.273260
8 29.490519
9 29.328976
10 29.316141
11 28.846377
12 28.633814
13 28.597163
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #79 of 116
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #79 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.486 0.120 0.003 +27.16 5.19 0 2 36.16/ 36.19
2 3 0.167 0.828 0.974 +25.09 4.47 6 1 32.82/ 32.82
3 4 0.500 0.446 0.180 +23.89 4.36 7 2 32.34/ 32.34
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.157434 2
2 25.091207 1
3 23.891405 2
$$
SET #9 of 32 TRIAL #80 of 116
-----------------------------
Search Euler = 26.1 163.2 267.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1929
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0764 (4.77)
Highest Score (Z-score): 35.5233 (4.91)
Lowest Score (Z-score): -6.04323 (-3.79)
Finding symmetry equivalents...
Done
891 unique interpolated peaks in FTF
Storing points...
Done
891 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.796 0.992 0.955 35.7210 4.95
2 0.073 0.154 0.537 34.4240 4.68
3 0.355 0.028 0.367 30.7044 3.90
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.720960
2 34.424050
3 30.704407
4 30.325452
5 30.310495
6 30.062104
7 29.318974
8 29.317391
9 29.280628
10 28.760357
11 28.641078
12 28.623992
13 28.320561
14 28.186550
15 28.060985
16 28.045829
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #80 of 116
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #80 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.796 0.992 0.955 +26.00 4.95 0 1 35.72/ 35.72
2 2 0.073 0.154 0.537 +25.53 4.68 13 1 34.42/ 34.42
3 3 0.355 0.028 0.367 +22.09 3.90 15 1 30.70/ 30.70
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.999125 1
2 25.527319 1
3 22.086315 1
$$
SET #9 of 32 TRIAL #81 of 116
-----------------------------
Search Euler = 252.9 87.0 333.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2294
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8121 (4.65)
Highest Score (Z-score): 30.4716 (4.01)
Lowest Score (Z-score): -6.53273 (-3.94)
Finding symmetry equivalents...
Done
907 unique interpolated peaks in FTF
Storing points...
Done
907 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.780 0.156 0.514 30.5526 4.03
2 0.093 0.627 0.507 29.3891 3.78
3 0.278 0.917 0.541 29.3237 3.76
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.552584
2 29.389060
3 29.323676
4 29.318271
5 29.280342
6 29.211834
7 29.211339
8 28.912475
9 28.891541
10 28.575229
11 28.386253
12 28.382063
13 28.354410
14 27.913202
15 27.790347
16 27.457189
17 27.357091
18 27.334215
19 27.274768
20 27.251600
21 27.243242
22 27.064390
23 26.925995
24 26.714289
25 26.684289
26 26.657672
27 26.639770
28 26.637397
29 26.558982
30 26.526363
31 26.472473
32 26.346124
33 26.329060
34 26.284417
35 26.276599
36 26.131697
37 26.114844
38 26.072485
39 26.019760
40 25.860687
41 25.859973
42 25.850615
43 25.833896
44 25.825075
45 25.822385
46 25.808947
47 25.791633
48 25.641314
49 25.639528
50 25.526612
51 25.493240
52 25.388742
53 25.364152
54 25.362816
55 25.227054
56 25.224256
57 25.201125
58 25.182832
59 25.119776
60 25.035617
61 25.015678
62 24.972679
63 24.919445
64 24.863677
65 24.848469
66 24.837319
67 24.825215
68 24.820475
69 24.782698
70 24.774275
71 24.762278
72 24.757145
73 24.735014
74 24.720209
75 24.703912
76 24.701795
77 24.692467
78 24.686040
79 24.676516
80 24.656406
81 24.553938
82 24.545678
83 24.514818
84 24.508739
85 24.495109
86 24.491051
87 24.471391
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #81 of 116
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #81 of 116
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.780 0.156 0.514 +21.85 4.03 0 1 30.55/ 30.55
2 5 0.459 0.659 0.019 +21.30 3.75 14 1 29.28/ 29.28
3 2 0.093 0.627 0.507 +21.15 3.78 9 1 29.39/ 29.39
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.851106 1
2 21.299870 1
3 21.152000 1
$$
SET #9 of 32 TRIAL #82 of 116
-----------------------------
Search Euler = 138.5 7.9 258.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3268
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6504 (4.68)
Highest Score (Z-score): 31.6057 (4.26)
Lowest Score (Z-score): -9.66709 (-4.55)
Finding symmetry equivalents...
Done
891 unique interpolated peaks in FTF
Storing points...
Done
891 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.628 0.047 0.032 31.6582 4.27
2 0.383 0.544 0.046 31.5913 4.26
3 0.384 0.544 0.046 31.5762 4.25
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.658222
2 31.591287
3 31.576238
4 31.089134
5 31.085088
6 29.556211
7 29.386174
8 29.371960
9 29.337880
10 29.315804
11 28.943847
12 28.448517
13 28.246770
14 28.071152
15 27.919948
16 27.914860
17 27.746054
18 27.691795
19 27.597493
20 27.546899
21 27.527755
22 27.510108
23 27.499136
24 27.360762
25 27.353058
26 27.282970
27 27.191224
28 27.179389
29 27.168921
30 27.155018
31 27.152748
32 27.038046
33 26.978416
34 26.863201
35 26.835017
36 26.831591
37 26.795591
38 26.791733
39 26.713598
40 26.703858
41 26.676909
42 26.625696
43 26.606918
44 26.444479
45 26.435974
46 26.376173
47 26.261055
48 26.202241
49 26.105960
50 26.063114
51 26.062230
52 26.017797
53 25.878443
54 25.780767
55 25.755384
56 25.725584
57 25.705446
58 25.661714
59 25.650737
60 25.621157
61 25.523517
62 25.491238
63 25.431369
64 25.426228
65 25.277454
66 25.250226
67 25.216102
68 25.215776
69 25.200186
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #82 of 116
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #82 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.628 0.047 0.032 +22.88 4.27 0 1 31.66/ 31.66
2 5 0.472 0.615 0.903 +22.86 4.15 8 2 31.09/ 31.09
3 2 0.383 0.544 0.046 +22.48 4.26 9 2 31.59/ 31.59
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.880192 1
2 22.859289 2
3 22.475724 2
$$
SET #9 of 32 TRIAL #83 of 116
-----------------------------
Search Euler = 99.3 16.5 120.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2369
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9498 (4.85)
Highest Score (Z-score): 35.4134 (4.84)
Lowest Score (Z-score): -7.35442 (-3.98)
Finding symmetry equivalents...
Done
908 unique interpolated peaks in FTF
Storing points...
Done
908 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.268 0.017 0.023 35.6323 4.89
2 0.603 0.386 0.454 30.4640 3.82
3 0.602 0.386 0.454 30.4448 3.82
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.632258
2 30.463958
3 30.444785
4 30.438015
5 30.434123
6 29.729902
7 29.635653
8 29.618344
9 29.264464
10 29.028779
11 28.964886
12 28.957981
13 28.956358
14 28.925635
15 28.730129
16 28.709526
17 28.611589
18 28.607336
19 28.503056
20 28.453536
21 28.421270
22 28.414828
23 28.079779
24 28.042763
25 27.993748
26 27.969928
27 27.960443
28 27.952452
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #83 of 116
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #83 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.268 0.017 0.023 +26.69 4.89 0 1 35.63/ 35.63
2 5 0.570 0.981 0.863 +21.64 3.81 8 2 30.43/ 30.44
3 3 0.602 0.386 0.454 +20.58 3.82 12 2 30.44/ 30.46
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.691404 1
2 21.637492 2
3 20.582452 2
$$
SET #9 of 32 TRIAL #84 of 116
-----------------------------
Search Euler = 270.6 91.6 146.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0897
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7537 (4.93)
Highest Score (Z-score): 35.459 (5.02)
Lowest Score (Z-score): -9.36235 (-4.08)
Finding symmetry equivalents...
Done
957 unique interpolated peaks in FTF
Storing points...
Done
957 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.925 0.926 0.952 35.6297 5.05
2 0.117 0.462 0.975 33.4600 4.61
3 0.831 0.982 0.773 29.8818 3.88
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.629706
2 33.459964
3 29.881824
4 29.335982
5 29.327544
6 28.726552
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #84 of 116
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #84 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.117 0.462 0.975 +25.04 4.61 0 1 33.46/ 33.46
2 1 0.925 0.926 0.952 +24.42 5.05 10 1 35.63/ 35.63
3 3 0.831 0.982 0.773 +21.03 3.88 9 1 29.88/ 29.88
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.039703 1
2 24.424879 1
3 21.030057 1
$$
SET #9 of 32 TRIAL #85 of 116
-----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1004
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8673 (5.08)
Highest Score (Z-score): 31.1606 (3.99)
Lowest Score (Z-score): -8.25382 (-3.76)
Finding symmetry equivalents...
Done
1011 unique interpolated peaks in FTF
Storing points...
Done
1011 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 107 sites over 67.5% of top
107 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.152 0.297 0.095 31.2888 4.02
2 0.152 0.297 0.095 31.2337 4.01
3 0.376 0.295 0.102 30.3027 3.82
#SITES = 107: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.288826
2 31.233713
3 30.302681
4 30.205852
5 30.160578
6 30.157171
7 29.599422
8 29.315765
9 29.270537
10 29.243908
11 29.226872
12 29.094240
13 28.590858
14 28.477341
15 28.475022
16 28.385124
17 28.357641
18 28.310006
19 28.257684
20 28.212687
21 27.950467
22 27.921134
23 27.907174
24 27.878145
25 27.708782
26 27.496300
27 27.445068
28 27.374653
29 27.309751
30 27.276233
31 27.268071
32 27.202736
33 27.024364
34 26.979518
35 26.741269
36 26.679922
37 26.550584
38 26.540391
39 26.523403
40 26.503777
41 26.503207
42 26.494995
43 26.473433
44 26.450233
45 26.240942
46 25.898345
47 25.873145
48 25.823971
49 25.726854
50 25.713011
51 25.673986
52 25.671250
53 25.642015
54 25.574176
55 25.554088
56 25.477847
57 25.465265
58 25.453233
59 25.452636
60 25.446330
61 25.403515
62 25.400620
63 25.381439
64 25.373842
65 25.368951
66 25.359951
67 25.352896
68 25.325366
69 25.316760
70 25.314432
71 25.294863
72 25.253917
73 25.251716
74 25.249148
75 25.181732
76 25.172045
77 25.169806
78 25.164269
79 25.153385
80 25.145875
81 25.145832
82 25.131339
83 25.061540
84 25.061332
85 25.056993
86 25.043156
87 25.040424
88 24.966840
89 24.945623
90 24.942673
91 24.932116
92 24.911466
93 24.864385
94 24.826267
95 24.812706
96 24.808764
97 24.803143
98 24.776506
99 24.763850
100 24.762738
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #85 of 116
0% 100%
|==| DONE
Top 107 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #85 of 116
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.152 0.297 0.095 +20.80 4.01 0 2 31.23/ 31.29
2 5 0.085 0.268 0.139 +20.48 3.80 2 2 30.16/ 30.16
3 4 0.280 0.418 0.026 +20.25 3.81 4 2 30.21/ 30.21
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.797184 2
2 20.479018 2
3 20.249350 2
$$
SET #9 of 32 TRIAL #86 of 116
-----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7538
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4831 (4.83)
Highest Score (Z-score): 34.2514 (4.50)
Lowest Score (Z-score): -6.6328 (-3.96)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.728 0.309 0.992 34.3200 4.52
2 0.728 0.309 0.992 34.2741 4.51
3 0.661 0.019 0.977 34.0987 4.47
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.319986
2 34.274054
3 34.098711
4 34.083103
5 32.105789
6 30.633957
7 30.622736
8 30.225312
9 30.205611
10 29.977519
11 29.957179
12 29.815881
13 29.447766
14 29.186913
15 29.101707
16 28.733774
17 28.632401
18 28.621710
19 28.610818
20 28.601517
21 28.598389
22 28.478366
23 28.346102
24 28.343791
25 28.073477
26 28.006538
27 27.985011
28 27.907678
29 27.765367
30 27.757255
31 27.719497
32 27.709144
33 27.701217
34 27.646672
35 27.592148
36 27.572930
37 27.536248
38 27.408233
39 27.323340
40 27.241736
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #86 of 116
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #86 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.661 0.019 0.977 +24.04 4.47 0 2 34.10/ 34.10
2 1 0.728 0.309 0.992 +23.86 4.52 5 2 34.32/ 34.32
3 5 0.327 0.497 0.128 +22.09 4.06 12 1 32.11/ 32.11
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.039305 2
2 23.857278 2
3 22.088484 1
$$
SET #9 of 32 TRIAL #87 of 116
-----------------------------
Search Euler = 90.0 144.1 318.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6113
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1471 (4.68)
Highest Score (Z-score): 33.4655 (4.56)
Lowest Score (Z-score): -9.49626 (-4.63)
Finding symmetry equivalents...
Done
1040 unique interpolated peaks in FTF
Storing points...
Done
1040 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.700 0.667 0.007 33.7138 4.61
2 0.709 0.674 0.002 33.3294 4.53
3 0.789 0.994 0.915 32.9323 4.45
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.713844
2 33.329422
3 32.932255
4 32.903878
5 32.891204
6 32.805404
7 32.229820
8 32.190948
9 31.796609
10 31.702712
11 31.517032
12 31.265383
13 30.675343
14 30.658051
15 30.423028
16 29.991916
17 29.592757
18 29.274542
19 29.042088
20 28.995299
21 28.945894
22 28.897285
23 28.840682
24 28.418719
25 27.979163
26 27.916075
27 27.816845
28 27.537145
29 27.499299
30 27.467669
31 27.449825
32 27.401216
33 27.270074
34 27.245814
35 27.198216
36 27.048925
37 27.041923
38 26.767185
39 26.759545
40 26.726801
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #87 of 116
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #87 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.733 0.676 0.994 +24.73 4.42 0 2 32.81/ 32.90
2 1 0.700 0.667 0.007 +24.54 4.61 1 2 33.71/ 33.71
3 3 0.789 0.994 0.915 +24.52 4.45 7 2 32.93/ 32.93
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.733799 2
2 24.541719 2
3 24.523034 2
$$
SET #9 of 32 TRIAL #88 of 116
-----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2703
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6421 (5.14)
Highest Score (Z-score): 36.9116 (5.11)
Lowest Score (Z-score): -11.5963 (-4.33)
Finding symmetry equivalents...
Done
942 unique interpolated peaks in FTF
Storing points...
Done
942 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.383 0.219 0.061 37.0148 5.13
2 0.382 0.218 0.061 37.0067 5.13
3 0.871 0.210 0.075 33.3381 4.42
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.014819
2 37.006657
3 33.338055
4 32.992311
5 32.978570
6 31.525974
7 31.190039
8 30.237328
9 29.920252
10 29.895939
11 29.487319
12 29.482988
13 29.048609
14 28.593836
15 28.577893
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #88 of 116
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #88 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.382 0.218 0.061 +26.70 5.13 0 2 37.01/ 37.01
2 4 0.879 0.878 0.380 +23.22 4.35 13 2 32.99/ 32.99
3 3 0.871 0.210 0.075 +23.17 4.42 10 1 33.34/ 33.34
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.702105 2
2 23.219508 2
3 23.167111 1
$$
SET #9 of 32 TRIAL #89 of 116
-----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.591
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.17 (4.87)
Highest Score (Z-score): 31.7379 (4.02)
Lowest Score (Z-score): -12.0561 (-4.97)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.435 0.893 0.416 31.8504 4.04
2 0.435 0.893 0.416 31.8418 4.04
3 0.703 0.959 0.432 31.7394 4.02
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.850406
2 31.841797
3 31.739350
4 31.678063
5 31.631181
6 31.606140
7 31.355726
8 31.177392
9 31.168303
10 31.091431
11 31.071227
12 30.910007
13 30.852462
14 30.840802
15 30.315120
16 29.684256
17 29.677693
18 29.606416
19 29.572554
20 29.540359
21 29.475845
22 29.425706
23 29.256049
24 29.231338
25 29.223396
26 29.218529
27 29.084783
28 28.951838
29 28.919526
30 28.761144
31 28.754874
32 28.665323
33 28.601330
34 28.596960
35 28.594030
36 28.571221
37 28.543406
38 28.514050
39 28.411290
40 28.277446
41 28.252917
42 28.219699
43 28.023560
44 27.993881
45 27.991344
46 27.977163
47 27.933926
48 27.756399
49 27.670193
50 27.587200
51 27.585436
52 27.364023
53 27.178810
54 27.116587
55 27.001170
56 26.957987
57 26.954563
58 26.823982
59 26.667567
60 26.636501
61 26.626958
62 26.551755
63 26.469562
64 26.460964
65 26.402283
66 26.354752
67 26.301223
68 26.288803
69 26.265364
70 26.264412
71 26.248862
72 26.243446
73 26.229477
74 26.089322
75 26.034714
76 25.981647
77 25.941311
78 25.868616
79 25.857829
80 25.851570
81 25.845569
82 25.844160
83 25.755157
84 25.726528
85 25.608661
86 25.578720
87 25.575409
88 25.569502
89 25.557517
90 25.545739
91 25.544060
92 25.525099
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #89 of 116
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #89 of 116
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 8 0.395 0.195 0.978 +21.54 3.90 0 2 31.18/ 31.18
2 3 0.703 0.959 0.432 +21.37 4.02 16 3 31.74/ 31.74
3 14 0.501 0.008 0.354 +21.36 3.83 12 3 30.84/ 30.85
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.538768 2
2 21.370110 3
3 21.358266 3
$$
SET #9 of 32 TRIAL #90 of 116
-----------------------------
Search Euler = 242.5 80.3 357.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0496
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5079 (4.55)
Highest Score (Z-score): 32.7266 (4.44)
Lowest Score (Z-score): -6.29142 (-4.13)
Finding symmetry equivalents...
Done
948 unique interpolated peaks in FTF
Storing points...
Done
948 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.815 0.807 0.045 32.8510 4.47
2 0.815 0.807 0.045 32.8355 4.47
3 0.825 0.164 0.034 31.9587 4.27
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.851012
2 32.835475
3 31.958664
4 31.638243
5 29.186879
6 28.968897
7 28.914418
8 28.849648
9 28.823878
10 28.760312
11 28.550336
12 28.464440
13 28.436112
14 27.902279
15 27.863552
16 27.510532
17 27.175372
18 27.164506
19 27.087197
20 27.082929
21 27.077222
22 27.069200
23 27.006649
24 26.966115
25 26.954758
26 26.938775
27 26.792347
28 26.750974
29 26.604055
30 26.573181
31 26.516342
32 26.470674
33 26.425751
34 26.375687
35 26.369008
36 26.324853
37 26.308804
38 26.304777
39 26.269154
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #90 of 116
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #90 of 116
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.815 0.807 0.045 +22.92 4.47 0 2 32.84/ 32.85
2 3 0.825 0.164 0.034 +22.28 4.27 7 1 31.96/ 31.96
3 4 0.079 0.985 0.354 +22.00 4.20 8 1 31.64/ 31.64
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.921530 2
2 22.282247 1
3 21.997613 1
$$
SET #9 of 32 TRIAL #91 of 116
-----------------------------
Search Euler = 93.8 8.5 118.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0792
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9642 (4.65)
Highest Score (Z-score): 34.7061 (4.89)
Lowest Score (Z-score): -7.68816 (-4.23)
Finding symmetry equivalents...
Done
834 unique interpolated peaks in FTF
Storing points...
Done
834 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.268 0.023 0.024 34.8118 4.91
2 0.969 0.384 0.937 31.0336 4.10
3 0.957 0.374 0.934 30.6746 4.02
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.811777
2 31.033552
3 30.674617
4 30.533508
5 29.543432
6 29.541488
7 29.437216
8 29.408139
9 28.950390
10 28.682056
11 28.308698
12 27.979474
13 27.973199
14 27.969608
15 27.958295
16 27.841193
17 27.806558
18 27.799510
19 27.784686
20 27.744861
21 27.717464
22 27.521361
23 27.517007
24 27.416591
25 27.398360
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #91 of 116
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #91 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.268 0.023 0.024 +26.70 4.91 0 1 34.81/ 34.81
2 2 0.969 0.384 0.937 +22.51 4.10 11 3 31.03/ 31.03
3 7 0.734 0.031 0.022 +21.59 3.76 10 2 29.44/ 29.44
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.696144 1
2 22.510285 3
3 21.587720 2
$$
SET #9 of 32 TRIAL #92 of 116
-----------------------------
Search Euler = 264.7 65.3 327.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9281
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5272 (4.71)
Highest Score (Z-score): 31.5377 (4.25)
Lowest Score (Z-score): -10.1315 (-4.60)
Finding symmetry equivalents...
Done
925 unique interpolated peaks in FTF
Storing points...
Done
925 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.899 0.113 0.608 31.6302 4.27
2 0.044 0.078 0.728 30.5658 4.04
3 0.877 0.626 0.614 29.3454 3.78
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.630248
2 30.565774
3 29.345402
4 28.520735
5 28.362853
6 28.361915
7 27.938407
8 27.925130
9 27.910199
10 27.687049
11 27.665053
12 27.347036
13 27.336349
14 27.325849
15 27.187439
16 27.120366
17 26.792856
18 26.789648
19 26.759105
20 26.725499
21 26.703281
22 26.693207
23 26.549439
24 26.540312
25 26.534958
26 26.477119
27 26.463597
28 26.417787
29 26.382947
30 26.351076
31 26.307247
32 26.297551
33 26.095517
34 26.086424
35 25.943383
36 25.940110
37 25.935355
38 25.899471
39 25.895752
40 25.807357
41 25.592493
42 25.557148
43 25.417479
44 25.316205
45 25.252340
46 25.231545
47 25.224211
48 25.199129
49 25.178404
50 25.178123
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #92 of 116
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #92 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.899 0.113 0.608 +22.69 4.27 0 1 31.63/ 31.63
2 2 0.044 0.078 0.728 +21.84 4.04 5 1 30.57/ 30.57
3 3 0.877 0.626 0.614 +20.81 3.78 10 1 29.35/ 29.35
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.690431 1
2 21.835268 1
3 20.812599 1
$$
SET #9 of 32 TRIAL #93 of 116
-----------------------------
Search Euler = 78.6 78.4 329.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2775
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.836 (5.06)
Highest Score (Z-score): 32.1903 (4.22)
Lowest Score (Z-score): -6.81913 (-3.49)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 84 sites over 67.5% of top
84 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.816 0.446 0.046 32.3740 4.26
2 0.765 0.946 0.533 31.6776 4.12
3 0.494 0.954 0.562 30.1973 3.83
#SITES = 84: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.374038
2 31.677630
3 30.197324
4 29.828901
5 29.763015
6 29.528906
7 29.509940
8 29.345854
9 29.330968
10 29.057490
11 28.849881
12 28.760915
13 28.716596
14 28.702520
15 28.688011
16 28.613611
17 28.610142
18 28.486424
19 28.259451
20 28.243878
21 28.143773
22 28.099736
23 28.089803
24 27.934519
25 27.917775
26 27.916284
27 27.913653
28 27.861905
29 27.806120
30 27.729823
31 27.692649
32 27.691815
33 27.689059
34 27.643146
35 27.576508
36 27.541574
37 27.529828
38 27.423409
39 27.287605
40 27.278387
41 27.273380
42 27.258393
43 26.971981
44 26.970272
45 26.960059
46 26.889798
47 26.889737
48 26.707696
49 26.556445
50 26.524512
51 26.510996
52 26.490876
53 26.482704
54 26.441927
55 26.437616
56 26.429201
57 26.381638
58 26.381518
59 26.378078
60 26.375222
61 26.367641
62 26.349420
63 26.283315
64 26.218238
65 26.165885
66 26.156697
67 26.128166
68 26.127265
69 26.124491
70 26.098773
71 26.096946
72 26.073518
73 25.864133
74 25.863702
75 25.791941
76 25.706224
77 25.631411
78 25.620292
79 25.572113
80 25.529248
81 25.524698
82 25.510649
83 25.452730
84 25.434381
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #93 of 116
0% 100%
|==| DONE
Top 84 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #93 of 116
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.816 0.446 0.046 +22.58 4.26 0 1 32.37/ 32.37
2 2 0.765 0.946 0.533 +21.06 4.12 15 1 31.68/ 31.68
3 5 0.627 0.002 0.433 +20.41 3.74 15 1 29.76/ 29.76
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.580379 1
2 21.057352 1
3 20.411287 1
$$
SET #9 of 32 TRIAL #94 of 116
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2547
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5418 (4.72)
Highest Score (Z-score): 40.6275 (5.95)
Lowest Score (Z-score): -7.64845 (-4.28)
Finding symmetry equivalents...
Done
955 unique interpolated peaks in FTF
Storing points...
Done
955 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 3 sites over 67.5% of top
3 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.775 0.988 0.932 40.7682 5.98
2 0.774 0.988 0.932 40.7482 5.98
3 0.697 0.912 0.507 31.6023 4.04
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.768196
2 40.748216
3 31.602341
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #94 of 116
0% 100%
|==| DONE
Top 3 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #94 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 2 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.774 0.988 0.932 +30.65 5.98 0 2 40.75/ 40.77
2 3 0.697 0.912 0.507 +21.67 4.04 11 1 31.60/ 31.60
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.648999 2
2 21.669817 1
$$
SET #9 of 32 TRIAL #95 of 116
-----------------------------
Search Euler = 95.3 108.4 122.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6547
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1664 (4.54)
Highest Score (Z-score): 31.1529 (4.18)
Lowest Score (Z-score): -7.09025 (-4.24)
Finding symmetry equivalents...
Done
1050 unique interpolated peaks in FTF
Storing points...
Done
1050 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.673 0.922 0.806 31.2663 4.21
2 0.675 0.924 0.807 31.2594 4.21
3 0.398 0.917 0.340 31.0990 4.17
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.266255
2 31.259371
3 31.098953
4 31.031414
5 31.010649
6 30.806698
7 30.805549
8 30.790914
9 29.918333
10 29.885041
11 29.879728
12 29.854415
13 29.436401
14 29.363851
15 29.149813
16 29.129050
17 29.062597
18 29.059534
19 28.991354
20 28.699720
21 28.536040
22 28.528082
23 28.481961
24 28.412855
25 28.095235
26 28.069053
27 27.993473
28 27.992132
29 27.871115
30 27.862935
31 27.682168
32 27.663937
33 27.651654
34 27.604185
35 27.366138
36 27.203609
37 27.163986
38 27.115974
39 27.087721
40 27.052282
41 26.998097
42 26.965711
43 26.965704
44 26.791148
45 26.657829
46 26.621849
47 26.598447
48 26.566952
49 26.514730
50 26.470991
51 26.406017
52 26.366569
53 26.274529
54 26.256196
55 26.062535
56 26.048847
57 26.036986
58 25.980814
59 25.947902
60 25.895846
61 25.760346
62 25.739431
63 25.737131
64 25.697433
65 25.690228
66 25.653563
67 25.540845
68 25.499585
69 25.497651
70 25.489762
71 25.487958
72 25.424073
73 25.421682
74 25.421414
75 25.374410
76 25.368118
77 25.363986
78 25.351501
79 25.349388
80 25.325558
81 25.176268
82 25.173017
83 25.126954
84 25.108540
85 25.067945
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #95 of 116
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #95 of 116
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.398 0.917 0.340 +23.36 4.17 0 1 31.10/ 31.10
2 4 0.369 0.741 0.997 +22.80 4.16 9 2 31.03/ 31.03
3 8 0.415 0.997 0.048 +22.57 4.10 8 3 30.79/ 30.81
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.358570 1
2 22.796546 2
3 22.569146 3
$$
SET #9 of 32 TRIAL #96 of 116
-----------------------------
Search Euler = 243.2 12.3 169.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6043
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7246 (4.70)
Highest Score (Z-score): 33.3883 (4.61)
Lowest Score (Z-score): -7.7908 (-4.15)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.339 0.251 0.020 33.4614 4.62
2 0.650 0.017 0.993 32.5554 4.43
3 0.729 0.114 0.424 31.2784 4.16
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.461355
2 32.555421
3 31.278406
4 31.267942
5 29.091060
6 28.624085
7 28.581868
8 28.054377
9 28.037485
10 28.022954
11 27.936378
12 27.855467
13 27.385542
14 27.384418
15 27.347780
16 27.346199
17 27.331699
18 27.294804
19 27.228436
20 27.185623
21 27.144001
22 27.132313
23 27.020161
24 27.019507
25 27.012822
26 27.001157
27 26.888631
28 26.839477
29 26.780888
30 26.420531
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #96 of 116
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #96 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.339 0.251 0.020 +24.16 4.62 0 1 33.46/ 33.46
2 2 0.650 0.017 0.993 +22.81 4.43 10 1 32.56/ 32.56
3 3 0.729 0.114 0.424 +22.21 4.16 15 2 31.28/ 31.28
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.158163 1
2 22.814473 1
3 22.211610 2
$$
SET #9 of 32 TRIAL #97 of 116
-----------------------------
Search Euler = 73.4 164.9 301.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4224
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5138 (4.68)
Highest Score (Z-score): 38.3727 (5.52)
Lowest Score (Z-score): -7.95634 (-4.37)
Finding symmetry equivalents...
Done
1016 unique interpolated peaks in FTF
Storing points...
Done
1016 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.782 0.990 0.931 38.4519 5.54
2 0.781 0.988 0.931 38.3762 5.52
3 0.793 0.001 0.936 37.7688 5.39
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.451921
2 38.376210
3 37.768810
4 31.342574
5 31.310504
6 31.213402
7 31.209681
8 30.911609
9 30.903074
10 30.896759
11 30.655408
12 30.636152
13 30.441746
14 30.405382
15 30.391073
16 30.339585
17 30.260369
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #97 of 116
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #97 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.781 0.988 0.931 +28.03 5.52 0 3 38.38/ 38.45
2 7 0.564 0.763 0.950 +22.10 3.99 5 3 31.21/ 31.21
3 8 0.599 0.488 0.465 +21.81 3.93 13 3 30.91/ 30.91
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.026194 3
2 22.096766 3
3 21.811814 3
$$
SET #9 of 32 TRIAL #98 of 116
-----------------------------
Search Euler = 236.1 89.9 354.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2032
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5631 (4.80)
Highest Score (Z-score): 30.3699 (3.92)
Lowest Score (Z-score): -7.06222 (-3.88)
Finding symmetry equivalents...
Done
820 unique interpolated peaks in FTF
Storing points...
Done
820 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 101 sites over 67.5% of top
101 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.583 0.035 0.358 30.5179 3.95
2 0.583 0.035 0.358 30.4931 3.95
3 0.751 0.477 0.485 30.0600 3.86
#SITES = 101: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.517936
2 30.493122
3 30.059982
4 29.371804
5 29.029082
6 28.890336
7 28.883704
8 28.597197
9 28.562913
10 28.344792
11 28.263516
12 28.232688
13 27.832404
14 27.523014
15 27.467133
16 27.400723
17 27.336179
18 27.282137
19 27.250762
20 27.221763
21 27.073612
22 27.068006
23 27.050357
24 26.961992
25 26.898043
26 26.885835
27 26.830008
28 26.730967
29 26.643778
30 26.616961
31 26.616614
32 26.600445
33 26.532730
34 26.527195
35 26.439584
36 26.416177
37 26.405068
38 26.399199
39 26.391108
40 26.382209
41 26.345717
42 26.342479
43 26.341292
44 26.307532
45 26.292592
46 26.082003
47 26.069097
48 26.058021
49 26.056266
50 25.994281
51 25.985940
52 25.975340
53 25.972702
54 25.964513
55 25.961002
56 25.953280
57 25.907732
58 25.736466
59 25.732561
60 25.728908
61 25.718514
62 25.702891
63 25.389450
64 25.374376
65 25.352397
66 25.343631
67 25.261880
68 25.259849
69 25.238482
70 25.234551
71 25.232836
72 25.224835
73 25.189933
74 25.183672
75 25.089989
76 25.045130
77 25.036337
78 25.034955
79 24.891977
80 24.853655
81 24.698910
82 24.688257
83 24.665617
84 24.664808
85 24.660522
86 24.641706
87 24.628495
88 24.624821
89 24.553922
90 24.552166
91 24.537965
92 24.496592
93 24.496295
94 24.476799
95 24.468793
96 24.424368
97 24.417999
98 24.396478
99 24.389706
100 24.367033
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #98 of 116
0% 100%
|==| DONE
Top 101 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #98 of 116
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.583 0.035 0.358 +21.60 3.95 0 2 30.49/ 30.52
2 3 0.751 0.477 0.485 +21.17 3.86 8 1 30.06/ 30.06
3 7 0.083 0.983 0.350 +19.92 3.61 10 2 28.88/ 28.89
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.599069 2
2 21.166255 1
3 19.917608 2
$$
SET #9 of 32 TRIAL #99 of 116
-----------------------------
Search Euler = 48.5 165.0 283.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2859
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3367 (4.72)
Highest Score (Z-score): 40.7017 (6.01)
Lowest Score (Z-score): -5.38067 (-3.75)
Finding symmetry equivalents...
Done
927 unique interpolated peaks in FTF
Storing points...
Done
927 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 5 sites over 67.5% of top
5 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.788 0.993 0.949 40.8824 6.05
2 0.787 0.991 0.949 40.8515 6.04
3 0.774 0.978 0.944 39.8914 5.84
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.882373
2 40.851456
3 39.891407
4 32.511614
5 32.485135
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #99 of 116
0% 100%
|==| DONE
Top 5 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #99 of 116
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 2 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.788 0.993 0.949 +30.33 6.05 0 3 40.88/ 40.88
2 4 0.062 0.163 0.533 +23.12 4.27 13 2 32.51/ 32.51
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.331235 3
2 23.124826 2
$$
SET #9 of 32 TRIAL #100 of 116
------------------------------
Search Euler = 100.9 118.7 141.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6425
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7548 (4.67)
Highest Score (Z-score): 31.7799 (4.29)
Lowest Score (Z-score): -6.90274 (-3.99)
Finding symmetry equivalents...
Done
928 unique interpolated peaks in FTF
Storing points...
Done
928 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.626 0.466 0.060 31.8103 4.29
2 0.435 0.452 0.796 31.1049 4.14
3 0.445 0.067 0.976 30.2661 3.96
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.810322
2 31.104941
3 30.266109
4 29.616519
5 29.594234
6 29.450596
7 29.450268
8 29.027229
9 28.956400
10 28.784557
11 28.515902
12 28.210018
13 28.134716
14 28.056156
15 27.758473
16 27.755144
17 27.733993
18 27.730402
19 27.691432
20 27.429331
21 27.414031
22 27.409889
23 27.402608
24 27.397842
25 27.392567
26 27.325895
27 27.281672
28 27.124736
29 26.938413
30 26.928932
31 26.928023
32 26.918141
33 26.916564
34 26.809060
35 26.796754
36 26.768149
37 26.758857
38 26.757493
39 26.755746
40 26.748936
41 26.746299
42 26.728951
43 26.706674
44 26.639895
45 26.620712
46 26.611762
47 26.519223
48 26.490102
49 26.361534
50 26.355550
51 26.334362
52 26.301986
53 26.166012
54 26.084383
55 26.067303
56 26.053384
57 25.934389
58 25.922888
59 25.912351
60 25.897005
61 25.893789
62 25.815678
63 25.804043
64 25.533789
65 25.525154
66 25.518736
67 25.512730
68 25.477579
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #100 of 116
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #100 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.626 0.466 0.060 +22.74 4.29 0 1 31.81/ 31.81
2 2 0.435 0.452 0.796 +22.10 4.14 8 1 31.10/ 31.10
3 3 0.445 0.067 0.976 +21.55 3.96 7 1 30.27/ 30.27
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.741222 1
2 22.097436 1
3 21.546617 1
$$
SET #9 of 32 TRIAL #101 of 116
------------------------------
Search Euler = 78.1 80.0 323.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5262
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8133 (4.90)
Highest Score (Z-score): 33.5884 (4.65)
Lowest Score (Z-score): -9.27125 (-4.10)
Finding symmetry equivalents...
Done
976 unique interpolated peaks in FTF
Storing points...
Done
976 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.774 0.945 0.541 33.6814 4.67
2 0.775 0.946 0.541 33.6576 4.66
3 0.762 0.933 0.534 33.0997 4.55
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.681449
2 33.657558
3 33.099663
4 30.795501
5 30.010328
6 29.984981
7 29.130237
8 29.114959
9 29.102186
10 29.098762
11 29.082845
12 29.069648
13 28.585625
14 28.534676
15 28.527885
16 28.507578
17 28.202374
18 28.169618
19 28.135519
20 28.100007
21 28.014516
22 28.012765
23 27.950708
24 27.944574
25 27.846082
26 27.825135
27 27.742522
28 27.551307
29 27.440263
30 27.412972
31 27.387309
32 27.342757
33 27.304512
34 27.216074
35 27.174480
36 27.158384
37 27.147901
38 27.120037
39 26.921146
40 26.891269
41 26.887727
42 26.754178
43 26.743864
44 26.697976
45 26.678123
46 26.674304
47 26.633988
48 26.622905
49 26.573153
50 26.522387
51 26.462950
52 26.432204
53 26.400228
54 26.392672
55 26.295683
56 26.273917
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #101 of 116
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #101 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.775 0.946 0.541 +23.77 4.66 0 3 33.66/ 33.68
2 5 0.857 0.012 0.955 +22.09 3.92 11 2 30.01/ 30.01
3 4 0.595 0.069 0.957 +20.58 4.08 12 1 30.80/ 30.80
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.766149 3
2 22.085688 2
3 20.578660 1
$$
SET #9 of 32 TRIAL #102 of 116
------------------------------
Search Euler = 288.0 84.1 148.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1945
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9732 (4.87)
Highest Score (Z-score): 31.8308 (4.28)
Lowest Score (Z-score): -11.4496 (-4.60)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.899 0.172 0.131 31.9233 4.30
2 0.019 0.880 0.169 29.5980 3.82
3 0.019 0.880 0.169 29.5919 3.82
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.923299
2 29.597995
3 29.591884
4 29.405873
5 29.034651
6 29.018951
7 28.971578
8 28.901732
9 28.828842
10 28.615965
11 28.358303
12 28.352418
13 28.313869
14 28.292790
15 28.258701
16 28.214508
17 27.933404
18 27.891868
19 27.616109
20 27.587978
21 27.340378
22 27.135337
23 27.090138
24 26.948954
25 26.914597
26 26.872991
27 26.865645
28 26.861585
29 26.842130
30 26.811050
31 26.807388
32 26.749441
33 26.625665
34 26.621758
35 26.591339
36 26.511052
37 26.507262
38 26.502629
39 26.501725
40 26.488292
41 26.377860
42 26.363709
43 26.346870
44 26.315954
45 26.238775
46 26.165066
47 26.161064
48 26.137838
49 26.135698
50 26.130429
51 25.959976
52 25.924102
53 25.748360
54 25.737041
55 25.733923
56 25.701466
57 25.639142
58 25.627974
59 25.607393
60 25.573659
61 25.565685
62 25.555554
63 25.550393
64 25.543824
65 25.525374
66 25.486205
67 25.474908
68 25.432727
69 25.364886
70 25.315378
71 25.302735
72 25.300720
73 25.292084
74 25.286936
75 25.265351
76 25.201255
77 25.191560
78 25.163160
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #102 of 116
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #102 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.899 0.172 0.131 +23.44 4.30 0 1 31.92/ 31.92
2 4 0.103 0.898 0.905 +21.25 3.78 10 1 29.41/ 29.41
3 2 0.019 0.880 0.169 +19.77 3.82 8 2 29.60/ 29.60
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.436050 1
2 21.251072 1
3 19.774155 2
$$
SET #9 of 32 TRIAL #103 of 116
------------------------------
Search Euler = 235.8 87.0 359.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8324
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4184 (4.76)
Highest Score (Z-score): 30.4925 (4.00)
Lowest Score (Z-score): -6.57817 (-3.78)
Finding symmetry equivalents...
Done
824 unique interpolated peaks in FTF
Storing points...
Done
824 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.083 0.987 0.348 30.6577 4.04
2 0.083 0.987 0.348 30.6245 4.03
3 0.575 0.029 0.355 29.7797 3.85
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.657691
2 30.624547
3 29.779712
4 29.761162
5 29.414537
6 29.391456
7 28.999180
8 28.811821
9 28.645580
10 28.571108
11 28.555465
12 27.581322
13 27.569451
14 27.557331
15 27.416102
16 27.353786
17 27.353559
18 27.318236
19 27.303585
20 27.250678
21 27.113092
22 27.096030
23 27.078159
24 26.989012
25 26.720694
26 26.649442
27 26.645351
28 26.611514
29 26.610529
30 26.603618
31 26.581156
32 26.554246
33 26.540852
34 26.535995
35 26.511176
36 26.439103
37 26.426961
38 26.291639
39 26.194665
40 26.191050
41 26.131798
42 26.085694
43 26.061778
44 26.035596
45 25.911059
46 25.897868
47 25.888843
48 25.881132
49 25.821751
50 25.810949
51 25.794389
52 25.562929
53 25.549561
54 25.472998
55 25.395866
56 25.387049
57 25.377404
58 25.356236
59 25.348073
60 25.249384
61 25.220834
62 25.207046
63 25.137421
64 25.101712
65 25.095236
66 25.086121
67 25.077467
68 24.969290
69 24.910300
70 24.901108
71 24.889377
72 24.807527
73 24.761497
74 24.735654
75 24.597169
76 24.595492
77 24.591758
78 24.491139
79 24.475155
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #103 of 116
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #103 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.083 0.987 0.348 +21.72 4.03 0 2 30.62/ 30.66
2 4 0.576 0.029 0.355 +20.63 3.85 10 2 29.76/ 29.78
3 7 0.750 0.470 0.483 +19.93 3.69 11 1 29.00/ 29.00
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.719831 2
2 20.625256 2
3 19.934345 1
$$
SET #9 of 32 TRIAL #104 of 116
------------------------------
Search Euler = 96.9 124.1 133.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.089
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6025 (4.64)
Highest Score (Z-score): 29.6594 (3.89)
Lowest Score (Z-score): -6.63676 (-3.93)
Finding symmetry equivalents...
Done
1022 unique interpolated peaks in FTF
Storing points...
Done
1022 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 122 sites over 67.5% of top
122 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.823 0.495 0.541 29.8244 3.93
2 0.687 0.942 0.821 29.8215 3.93
3 0.824 0.496 0.541 29.8078 3.93
#SITES = 122: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.824394
2 29.821535
3 29.807761
4 29.759757
5 29.711802
6 29.708865
7 29.631722
8 29.631557
9 29.501668
10 29.208128
11 28.696122
12 28.446056
13 28.409200
14 28.308161
15 28.300785
16 28.253628
17 28.094408
18 27.901203
19 27.781772
20 27.709206
21 27.676566
22 27.557021
23 27.322705
24 27.271158
25 27.179758
26 27.093531
27 27.034287
28 26.842820
29 26.840086
30 26.822586
31 26.809942
32 26.793825
33 26.785291
34 26.710221
35 26.681298
36 26.671574
37 26.654924
38 26.626171
39 26.594098
40 26.584292
41 26.553458
42 26.503545
43 26.454687
44 26.423329
45 26.401635
46 26.365229
47 26.308814
48 26.282679
49 26.269716
50 26.259110
51 26.236284
52 26.167343
53 26.094870
54 25.999242
55 25.970119
56 25.869480
57 25.855938
58 25.783752
59 25.782613
60 25.629054
61 25.515191
62 25.508139
63 25.458823
64 25.456198
65 25.429489
66 25.401340
67 25.374948
68 25.301558
69 25.298390
70 25.267184
71 25.230059
72 25.184110
73 25.176848
74 25.176110
75 25.161518
76 25.148064
77 25.117824
78 25.098355
79 25.059002
80 25.057283
81 25.046955
82 25.026602
83 25.019232
84 24.946714
85 24.799298
86 24.733754
87 24.538981
88 24.537902
89 24.536023
90 24.511737
91 24.502463
92 24.458811
93 24.447051
94 24.418621
95 24.417276
96 24.408160
97 24.371741
98 24.316699
99 24.314641
100 24.291444
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #104 of 116
0% 100%
|==| DONE
Top 122 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #104 of 116
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 72 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.824 0.496 0.541 +21.86 3.93 0 2 29.81/ 29.82
2 5 0.575 0.949 0.548 +21.78 3.90 10 2 29.71/ 29.71
3 7 0.592 0.695 0.638 +21.47 3.89 8 2 29.63/ 29.63
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.864932 2
2 21.781962 2
3 21.474965 2
$$
SET #9 of 32 TRIAL #105 of 116
------------------------------
Search Euler = 70.1 113.4 329.3, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7091
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6759 (4.63)
Highest Score (Z-score): 31.6595 (4.31)
Lowest Score (Z-score): -5.44904 (-3.70)
Finding symmetry equivalents...
Done
957 unique interpolated peaks in FTF
Storing points...
Done
957 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.015 0.806 0.962 31.9379 4.37
2 0.014 0.805 0.962 31.9337 4.37
3 0.821 0.846 0.841 30.6171 4.09
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.937916
2 31.933679
3 30.617117
4 30.580394
5 30.228328
6 30.173237
7 29.880434
8 29.671519
9 29.389143
10 28.629228
11 28.618794
12 28.290041
13 28.119774
14 28.088721
15 27.599289
16 27.300437
17 27.032119
18 26.965353
19 26.953710
20 26.904676
21 26.899930
22 26.887347
23 26.818031
24 26.809241
25 26.755645
26 26.728185
27 26.501743
28 26.501331
29 26.492392
30 26.479635
31 26.478004
32 26.464357
33 26.460027
34 26.308191
35 26.297890
36 26.297313
37 26.226864
38 26.153582
39 26.112742
40 26.110795
41 26.044275
42 26.035818
43 25.993018
44 25.967452
45 25.946066
46 25.939921
47 25.926996
48 25.833654
49 25.832535
50 25.813910
51 25.732802
52 25.615033
53 25.613232
54 25.532320
55 25.439215
56 25.428590
57 25.407503
58 25.390461
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #105 of 116
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #105 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.015 0.806 0.962 +23.54 4.37 0 2 31.94/ 31.94
2 5 0.537 0.869 0.406 +22.36 4.00 15 3 30.23/ 30.23
3 4 0.821 0.846 0.841 +22.03 4.08 5 2 30.58/ 30.62
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.543846 2
2 22.364405 3
3 22.031166 2
$$
SET #9 of 32 TRIAL #106 of 116
------------------------------
Search Euler = 91.0 105.7 117.3, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.457
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.87 (4.56)
Highest Score (Z-score): 31.4291 (4.29)
Lowest Score (Z-score): -6.84183 (-4.10)
Finding symmetry equivalents...
Done
988 unique interpolated peaks in FTF
Storing points...
Done
988 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.433 0.012 0.050 31.4774 4.30
2 0.434 0.013 0.051 31.4436 4.29
3 0.422 0.001 0.044 31.0073 4.20
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.477414
2 31.443608
3 31.007274
4 30.449638
5 30.417830
6 29.853208
7 28.974630
8 28.904656
9 28.316712
10 28.121258
11 28.103228
12 28.087784
13 28.067345
14 27.905929
15 27.822522
16 27.816308
17 27.770847
18 27.745774
19 27.708764
20 27.644941
21 27.611125
22 27.570656
23 27.490254
24 27.432882
25 27.389767
26 27.362488
27 27.358125
28 27.339456
29 27.325211
30 27.309572
31 27.292936
32 27.283987
33 27.283288
34 27.254850
35 27.140210
36 27.124004
37 27.106992
38 27.019915
39 26.823405
40 26.796225
41 26.686398
42 26.647463
43 26.647442
44 26.646358
45 26.640674
46 26.572572
47 26.410376
48 26.409177
49 26.397208
50 26.377264
51 26.293935
52 26.182311
53 26.131728
54 26.131523
55 26.130324
56 26.105271
57 26.092056
58 26.015812
59 25.989348
60 25.968604
61 25.955867
62 25.933400
63 25.882392
64 25.836940
65 25.627745
66 25.611580
67 25.559143
68 25.541606
69 25.492946
70 25.479037
71 25.460029
72 25.450354
73 25.359343
74 25.329567
75 25.312716
76 25.264004
77 25.125535
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #106 of 116
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #106 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.433 0.012 0.050 +23.29 4.30 0 3 31.48/ 31.48
2 6 0.401 0.905 0.342 +21.95 3.95 9 1 29.85/ 29.85
3 4 0.669 0.915 0.800 +21.49 4.08 9 2 30.45/ 30.45
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.291523 3
2 21.945428 1
3 21.491792 2
$$
SET #9 of 32 TRIAL #107 of 116
------------------------------
Search Euler = 270.3 80.5 307.3, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9261
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1833 (4.70)
Highest Score (Z-score): 30.4109 (3.88)
Lowest Score (Z-score): -11.3494 (-5.01)
Finding symmetry equivalents...
Done
960 unique interpolated peaks in FTF
Storing points...
Done
960 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.508 0.141 0.086 30.6374 3.93
2 0.460 0.882 0.041 30.4351 3.89
3 0.460 0.883 0.041 30.4271 3.88
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.637392
2 30.435068
3 30.427131
4 29.997906
5 29.716646
6 29.715865
7 29.693085
8 29.654576
9 29.612272
10 29.390528
11 29.166615
12 28.964267
13 28.864383
14 28.652133
15 28.611358
16 28.537659
17 28.515553
18 28.403604
19 28.330661
20 28.239343
21 27.992787
22 27.899365
23 27.713513
24 27.572799
25 27.465824
26 27.408077
27 27.377913
28 27.337023
29 27.333200
30 27.140069
31 27.115957
32 27.100298
33 27.078965
34 27.070798
35 26.878933
36 26.779724
37 26.676462
38 26.601154
39 26.591145
40 26.588327
41 26.588176
42 26.581477
43 26.561029
44 26.549936
45 26.482085
46 26.337307
47 26.312760
48 26.307164
49 26.298107
50 26.051838
51 26.016637
52 25.930517
53 25.898405
54 25.863503
55 25.845909
56 25.788626
57 25.769016
58 25.763807
59 25.763639
60 25.742879
61 25.651258
62 25.634963
63 25.580615
64 25.566273
65 25.554087
66 25.553938
67 25.523584
68 25.521022
69 25.483192
70 25.460703
71 25.457828
72 25.422580
73 25.406132
74 25.400184
75 25.372404
76 25.368130
77 25.344390
78 25.338625
79 25.328243
80 25.288154
81 25.268561
82 25.266156
83 25.195772
84 25.163857
85 25.147910
86 25.133335
87 25.131408
88 25.122278
89 25.069738
90 25.063226
91 25.046074
92 25.041255
93 25.038285
94 25.014282
95 25.002243
96 24.961363
97 24.946681
98 24.926866
99 24.863698
100 24.845122
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #107 of 116
0% 100%
|==| DONE
Top 109 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #107 of 116
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.265 0.971 0.005 +20.90 3.79 0 1 30.00/ 30.00
2 1 0.508 0.141 0.086 +20.28 3.93 4 1 30.64/ 30.64
3 2 0.460 0.882 0.041 +20.22 3.89 5 2 30.44/ 30.44
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.896642 1
2 20.282128 1
3 20.220488 2
$$
SET #9 of 32 TRIAL #108 of 116
------------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.756
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4808 (4.99)
Highest Score (Z-score): 32.7893 (4.27)
Lowest Score (Z-score): -11.9664 (-4.70)
Finding symmetry equivalents...
Done
914 unique interpolated peaks in FTF
Storing points...
Done
914 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.710 0.941 0.427 32.8683 4.29
2 0.710 0.940 0.427 32.8453 4.28
3 0.442 0.898 0.423 29.7868 3.67
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.868331
2 32.845343
3 29.786757
4 29.411294
5 29.358723
6 29.065299
7 29.064747
8 29.052322
9 29.048499
10 29.025010
11 28.809635
12 28.794787
13 28.794670
14 28.794033
15 28.757738
16 28.685530
17 28.524485
18 28.506610
19 28.446293
20 28.391043
21 28.358808
22 28.265223
23 28.253228
24 28.153280
25 28.083749
26 27.977483
27 27.791615
28 27.771036
29 27.767263
30 27.606888
31 27.570013
32 27.367577
33 27.366433
34 27.337716
35 27.325968
36 27.309077
37 27.284891
38 27.233576
39 27.187846
40 27.161730
41 27.119114
42 27.075112
43 26.955535
44 26.942405
45 26.914586
46 26.834494
47 26.666918
48 26.647577
49 26.603192
50 26.501818
51 26.414459
52 26.401644
53 26.320104
54 26.286208
55 26.265465
56 26.216865
57 26.210661
58 26.204788
59 26.201981
60 26.185121
61 26.151869
62 26.151747
63 26.149091
64 26.136672
65 26.003099
66 25.986343
67 25.984251
68 25.938998
69 25.929679
70 25.919649
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #108 of 116
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #108 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.710 0.941 0.427 +21.78 4.29 0 2 32.87/ 32.87
2 5 0.374 0.174 0.986 +19.25 3.58 15 1 29.36/ 29.36
3 17 0.950 0.898 0.953 +19.10 3.42 14 2 28.52/ 28.52
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.780532 2
2 19.247254 1
3 19.101909 2
$$
SET #9 of 32 TRIAL #109 of 116
------------------------------
Search Euler = 87.2 86.5 145.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3979
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0408 (4.44)
Highest Score (Z-score): 28.6061 (3.73)
Lowest Score (Z-score): -6.76353 (-4.23)
Finding symmetry equivalents...
Done
991 unique interpolated peaks in FTF
Storing points...
Done
991 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 166 sites over 67.5% of top
166 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.684 0.705 0.756 28.6272 3.74
2 0.683 0.704 0.756 28.6118 3.73
3 0.299 0.676 0.877 28.4174 3.69
#SITES = 166: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 28.627170
2 28.611793
3 28.417365
4 28.201275
5 28.060343
6 28.042391
7 27.998703
8 27.975143
9 27.902512
10 27.894766
11 27.809726
12 27.584071
13 27.448401
14 27.354232
15 27.262946
16 27.258948
17 27.131717
18 27.127879
19 27.123953
20 26.722249
21 26.694321
22 26.686220
23 26.655216
24 26.641745
25 26.621424
26 26.578618
27 26.561006
28 26.547854
29 26.468641
30 26.261772
31 26.164910
32 26.089030
33 26.082330
34 26.079419
35 26.049761
36 26.036744
37 26.012091
38 25.984453
39 25.958471
40 25.951168
41 25.926338
42 25.898693
43 25.827078
44 25.796683
45 25.765074
46 25.762027
47 25.747652
48 25.741363
49 25.740592
50 25.531962
51 25.515440
52 25.475315
53 25.417334
54 25.412648
55 25.407116
56 25.404423
57 25.359318
58 25.335609
59 25.315087
60 25.304009
61 25.204603
62 25.192994
63 25.167918
64 25.151586
65 25.114372
66 25.108880
67 25.085873
68 25.005070
69 24.999784
70 24.990480
71 24.950511
72 24.944592
73 24.921310
74 24.818673
75 24.814135
76 24.802120
77 24.730597
78 24.686672
79 24.669930
80 24.664371
81 24.654758
82 24.638785
83 24.631618
84 24.617339
85 24.576525
86 24.514712
87 24.506884
88 24.481682
89 24.480925
90 24.360962
91 24.338859
92 24.321496
93 24.320158
94 24.313179
95 24.300700
96 24.276251
97 24.268079
98 24.261084
99 24.254565
100 24.237907
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #109 of 116
0% 100%
|==| DONE
Top 166 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #109 of 116
0% 100%
|============| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 75 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 9 0.191 0.427 0.203 +19.93 3.57 0 2 27.90/ 27.90
2 3 0.299 0.676 0.877 +19.90 3.69 11 3 28.42/ 28.42
3 1 0.684 0.705 0.756 +19.74 3.74 15 2 28.63/ 28.63
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 19.934407 2
2 19.902297 3
3 19.739921 2
$$
SET #9 of 32 TRIAL #110 of 116
------------------------------
Search Euler = 263.9 156.1 310.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0489
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9724 (4.80)
Highest Score (Z-score): 32.9514 (4.58)
Lowest Score (Z-score): -7.32401 (-3.81)
Finding symmetry equivalents...
Done
1047 unique interpolated peaks in FTF
Storing points...
Done
1047 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.668 0.961 0.411 33.1222 4.61
2 0.670 0.963 0.412 33.0961 4.61
3 0.665 0.959 0.410 33.0432 4.60
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.122244
2 33.096092
3 33.043171
4 33.011811
5 32.895418
6 29.271825
7 29.010718
8 28.775603
9 28.765616
10 28.680442
11 28.669834
12 28.650780
13 28.446043
14 28.404364
15 28.346990
16 28.196435
17 28.190197
18 27.958195
19 27.948043
20 27.697581
21 27.572623
22 27.570848
23 27.559020
24 27.451193
25 27.327934
26 27.327747
27 27.244854
28 27.195913
29 27.088781
30 27.037262
31 26.733260
32 26.716087
33 26.660025
34 26.632293
35 26.617452
36 26.442088
37 26.418394
38 26.412552
39 26.187449
40 26.156454
41 26.146257
42 26.142077
43 26.123224
44 26.113658
45 26.111263
46 26.043145
47 26.007881
48 25.970355
49 25.960318
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #110 of 116
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #110 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.923 0.981 0.854 +23.96 4.59 0 1 33.01/ 33.01
2 2 0.670 0.963 0.412 +23.78 4.61 12 3 33.10/ 33.12
3 5 0.541 0.898 0.975 +23.48 4.57 8 1 32.90/ 32.90
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.963198 1
2 23.784097 3
3 23.480694 1
$$
SET #9 of 32 TRIAL #111 of 116
------------------------------
Search Euler = 256.9 70.4 334.3, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0327
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3044 (4.62)
Highest Score (Z-score): 31.615 (4.39)
Lowest Score (Z-score): -7.13502 (-3.99)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.899 0.106 0.611 31.6526 4.40
2 0.609 0.054 0.611 29.0013 3.83
3 0.610 0.055 0.612 28.9555 3.82
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.652617
2 29.001261
3 28.955471
4 28.634288
5 28.405004
6 27.305040
7 26.833253
8 26.751210
9 26.747323
10 26.483085
11 26.425785
12 26.235595
13 26.129101
14 25.940911
15 25.940352
16 25.767765
17 25.745959
18 25.548040
19 25.532394
20 25.515467
21 25.503077
22 25.500520
23 25.490477
24 25.489715
25 25.456927
26 25.270038
27 25.109664
28 25.101787
29 25.089992
30 25.083937
31 25.043141
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #111 of 116
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #111 of 116
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.899 0.106 0.611 +23.67 4.40 0 1 31.65/ 31.65
2 3 0.610 0.055 0.612 +20.37 3.82 6 3 28.96/ 29.00
3 5 0.004 0.782 0.765 +19.43 3.70 10 1 28.41/ 28.41
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.668027 1
2 20.369590 3
3 19.427021 1
$$
SET #9 of 32 TRIAL #112 of 116
------------------------------
Search Euler = 243.7 86.6 349.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8861
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1819 (4.52)
Highest Score (Z-score): 31.3003 (4.23)
Lowest Score (Z-score): -7.40818 (-4.33)
Finding symmetry equivalents...
Done
899 unique interpolated peaks in FTF
Storing points...
Done
899 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.782 0.006 0.080 31.5136 4.27
2 0.415 0.981 0.849 31.1120 4.19
3 0.834 0.164 0.034 29.3555 3.80
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.513559
2 31.112017
3 29.355480
4 28.329875
5 28.301466
6 27.940027
7 27.803172
8 27.477774
9 27.456378
10 27.292289
11 27.276567
12 27.047627
13 27.047280
14 27.032843
15 27.017081
16 26.978431
17 26.945070
18 26.921241
19 26.901339
20 26.891207
21 26.879225
22 26.866150
23 26.858667
24 26.761300
25 26.722672
26 26.576969
27 26.572542
28 26.325966
29 26.281816
30 26.270236
31 26.215432
32 26.030609
33 26.014852
34 25.963671
35 25.918651
36 25.910757
37 25.879268
38 25.856466
39 25.854985
40 25.834847
41 25.820143
42 25.816015
43 25.771832
44 25.730420
45 25.647815
46 25.644433
47 25.633413
48 25.610886
49 25.569266
50 25.537650
51 25.494884
52 25.489934
53 25.481909
54 25.419505
55 25.381389
56 25.344475
57 25.304092
58 25.285012
59 25.272289
60 25.265656
61 25.245364
62 25.242354
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #112 of 116
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #112 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.415 0.981 0.849 +22.33 4.19 0 1 31.11/ 31.11
2 1 0.782 0.006 0.080 +22.26 4.27 9 1 31.51/ 31.51
3 3 0.834 0.164 0.034 +19.89 3.80 8 1 29.36/ 29.36
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.334808 1
2 22.260396 1
3 19.891367 1
$$
SET #9 of 32 TRIAL #113 of 116
------------------------------
Search Euler = 68.4 104.7 333.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6845
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4097 (4.62)
Highest Score (Z-score): 31.0792 (4.26)
Lowest Score (Z-score): -7.1897 (-4.03)
Finding symmetry equivalents...
Done
980 unique interpolated peaks in FTF
Storing points...
Done
980 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.143 0.994 0.424 31.2089 4.29
2 0.815 0.833 0.839 30.9450 4.23
3 0.002 0.099 0.217 29.9770 4.02
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.208915
2 30.945000
3 29.977014
4 29.655125
5 29.646720
6 29.480022
7 28.403983
8 28.384948
9 28.200365
10 27.858719
11 27.782458
12 27.530430
13 27.217325
14 27.199385
15 27.137760
16 26.971648
17 26.926651
18 26.915317
19 26.913994
20 26.876702
21 26.866569
22 26.861585
23 26.761885
24 26.752586
25 26.728133
26 26.665155
27 26.646893
28 26.643206
29 26.630595
30 26.467396
31 26.463100
32 26.422146
33 26.420464
34 26.326701
35 26.288133
36 26.083501
37 26.074895
38 26.047492
39 26.041260
40 26.030846
41 25.999438
42 25.982851
43 25.957433
44 25.843784
45 25.835746
46 25.787561
47 25.742670
48 25.691896
49 25.679572
50 25.675153
51 25.628849
52 25.621818
53 25.436628
54 25.435127
55 25.428267
56 25.376598
57 25.343465
58 25.242189
59 25.198341
60 25.163332
61 25.107844
62 25.105872
63 25.099036
64 25.043170
65 25.039652
66 25.016493
67 25.004301
68 24.992117
69 24.983579
70 24.957567
71 24.945649
72 24.905130
73 24.895419
74 24.838970
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #113 of 116
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #113 of 116
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.143 0.994 0.424 +23.82 4.29 0 1 31.21/ 31.21
2 2 0.815 0.833 0.839 +22.41 4.23 14 1 30.94/ 30.94
3 4 0.526 0.869 0.392 +22.03 3.95 10 2 29.66/ 29.66
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.815845 1
2 22.412782 1
3 22.034502 2
$$
SET #9 of 32 TRIAL #114 of 116
------------------------------
Search Euler = 68.8 11.5 144.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1233
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2914 (4.68)
Highest Score (Z-score): 31.543 (4.33)
Lowest Score (Z-score): -8.39791 (-4.21)
Finding symmetry equivalents...
Done
856 unique interpolated peaks in FTF
Storing points...
Done
856 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.272 0.022 0.026 31.6203 4.35
2 0.815 0.938 0.889 31.3892 4.30
3 0.982 0.393 0.942 30.6829 4.15
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.620265
2 31.389204
3 30.682879
4 30.201499
5 28.758378
6 28.743327
7 28.595870
8 28.590392
9 28.474295
10 28.439909
11 28.209661
12 28.163273
13 28.111549
14 28.096820
15 27.670508
16 27.498458
17 27.127635
18 26.722090
19 26.701483
20 26.550948
21 26.545295
22 26.542559
23 26.463393
24 26.453340
25 26.323018
26 26.315534
27 26.284631
28 26.279292
29 26.102314
30 26.069953
31 25.930609
32 25.885689
33 25.753742
34 25.717071
35 25.708988
36 25.655507
37 25.648975
38 25.629875
39 25.599630
40 25.599191
41 25.508483
42 25.467566
43 25.410408
44 25.388428
45 25.384316
46 25.380698
47 25.355177
48 25.350213
49 25.299989
50 25.232200
51 25.197939
52 25.187904
53 25.163476
54 25.158684
55 25.107272
56 25.088643
57 25.083177
58 25.025553
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #114 of 116
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #114 of 116
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.272 0.022 0.026 +23.53 4.35 0 1 31.62/ 31.62
2 3 0.982 0.393 0.942 +21.61 4.15 11 2 30.68/ 30.68
3 2 0.815 0.938 0.889 +21.55 4.30 9 1 31.39/ 31.39
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.525970 1
2 21.606447 2
3 21.549538 1
$$
SET #9 of 32 TRIAL #115 of 116
------------------------------
Search Euler = 94.4 130.7 133.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.6441
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6607 (4.52)
Highest Score (Z-score): 30.2084 (4.10)
Lowest Score (Z-score): -7.48697 (-4.23)
Finding symmetry equivalents...
Done
970 unique interpolated peaks in FTF
Storing points...
Done
970 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 108 sites over 67.5% of top
108 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.244 0.827 0.470 30.2584 4.11
2 0.232 0.813 0.462 29.7546 4.00
3 0.570 0.947 0.547 29.4370 3.93
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.258412
2 29.754619
3 29.437011
4 29.310702
5 28.901629
6 28.899190
7 28.206959
8 28.039714
9 27.758787
10 27.706519
11 27.384548
12 27.352292
13 27.304236
14 27.267175
15 27.243138
16 27.144615
17 27.132301
18 27.117022
19 27.114179
20 27.097129
21 27.086637
22 27.032755
23 27.026603
24 26.971234
25 26.952422
26 26.947912
27 26.929445
28 26.798879
29 26.651941
30 26.637290
31 26.617545
32 26.614709
33 26.578214
34 26.519691
35 26.500824
36 26.468726
37 26.252275
38 26.171153
39 26.083407
40 26.072649
41 26.055784
42 26.053666
43 25.958948
44 25.949388
45 25.949080
46 25.902841
47 25.867943
48 25.866309
49 25.865230
50 25.849477
51 25.814279
52 25.801258
53 25.792396
54 25.783249
55 25.740987
56 25.725371
57 25.697194
58 25.660859
59 25.574406
60 25.546284
61 25.542333
62 25.423820
63 25.414198
64 25.406634
65 25.396485
66 25.382676
67 25.373703
68 25.320145
69 25.302996
70 25.231099
71 25.226190
72 25.219760
73 25.034042
74 25.032983
75 25.025797
76 25.014503
77 25.002757
78 24.991443
79 24.977169
80 24.957669
81 24.944603
82 24.929126
83 24.928761
84 24.922754
85 24.894321
86 24.889974
87 24.865803
88 24.829080
89 24.799715
90 24.797751
91 24.785987
92 24.776116
93 24.766400
94 24.749199
95 24.710462
96 24.705028
97 24.679270
98 24.550676
99 24.550083
100 24.543545
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #115 of 116
0% 100%
|==| DONE
Top 108 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #115 of 116
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.570 0.947 0.547 +21.76 3.93 0 1 29.44/ 29.44
2 2 0.232 0.813 0.462 +21.26 4.00 6 2 29.75/ 30.26
3 6 0.048 0.369 0.973 +20.28 3.81 13 2 28.90/ 28.90
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.757328 1
2 21.259417 2
3 20.277794 2
$$
SET #9 of 32 TRIAL #116 of 116
------------------------------
Search Euler = 262.7 84.4 312.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 168.0 4.6 69.2 FRAC -0.00 -0.00 -0.01 BFAC 0.00
The LL gain with fixed solutions only is 8.82486
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6514
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6856 (4.60)
Highest Score (Z-score): 29.4161 (3.86)
Lowest Score (Z-score): -8.0374 (-4.29)
Finding symmetry equivalents...
Done
1033 unique interpolated peaks in FTF
Storing points...
Done
1033 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 106 sites over 67.5% of top
106 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.736 0.429 0.043 29.4727 3.87
2 0.734 0.429 0.041 29.4462 3.86
3 0.749 0.440 0.046 29.0984 3.79
#SITES = 106: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.472696
2 29.446239
3 29.098357
4 28.860993
5 28.846993
6 28.402678
7 28.366297
8 28.363345
9 28.214903
10 28.196059
11 28.017729
12 27.763171
13 27.740619
14 27.619618
15 27.587065
16 27.165575
17 27.162684
18 27.156594
19 27.139602
20 27.137468
21 27.056978
22 27.052800
23 26.723607
24 26.719432
25 26.719145
26 26.237043
27 26.235135
28 26.178818
29 26.048935
30 25.987501
31 25.948598
32 25.937429
33 25.935299
34 25.904369
35 25.900499
36 25.899452
37 25.894704
38 25.891983
39 25.887623
40 25.868154
41 25.843320
42 25.797662
43 25.731332
44 25.642403
45 25.576337
46 25.565764
47 25.274382
48 25.272253
49 25.135065
50 25.134609
51 25.021214
52 25.017447
53 24.947799
54 24.836635
55 24.814105
56 24.804813
57 24.763866
58 24.726761
59 24.716157
60 24.646875
61 24.634538
62 24.616805
63 24.553131
64 24.483089
65 24.476952
66 24.467636
67 24.463944
68 24.463310
69 24.435595
70 24.421002
71 24.401608
72 24.355162
73 24.346393
74 24.341982
75 24.338295
76 24.335065
77 24.331987
78 24.323993
79 24.319123
80 24.315643
81 24.310493
82 24.220572
83 24.181600
84 24.120271
85 24.115958
86 24.100424
87 24.081824
88 24.053973
89 24.044457
90 24.024803
91 24.019140
92 24.012502
93 23.984219
94 23.955875
95 23.897632
96 23.895400
97 23.883636
98 23.879973
99 23.873612
100 23.867029
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #9 of 32 TRIAL #116 of 116
0% 100%
|==| DONE
Top 106 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #9 of 32 TRIAL #116 of 116
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.736 0.429 0.043 +20.35 3.87 0 3 29.47/ 29.47
2 4 0.055 0.093 0.761 +20.04 3.74 13 2 28.86/ 28.86
3 11 0.439 0.879 0.064 +19.84 3.55 10 1 28.02/ 28.02
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.349167 3
2 20.042513 2
3 19.837524 1
$$
------------------------------
TRANSLATION FUNCTION #10 OF 32
------------------------------
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Set #10: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
This TF set has 96 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 90.9 107.3 140.7 autoMR
3 94.8 110.2 145.0 autoMR
4 274.2 74.3 315.1 autoMR
5 269.9 71.6 319.6 autoMR
6 275.8 81.8 135.6 autoMR
7 273.3 75.9 135.7 autoMR
8 267.4 74.6 315.5 autoMR
9 275.2 74.5 129.5 autoMR
10 92.7 113.1 132.4 autoMR
11 95.0 115.3 146.2 autoMR
12 89.9 104.7 127.6 autoMR
13 268.2 66.7 321.1 autoMR
14 94.0 70.0 127.5 autoMR
15 272.3 113.4 140.5 autoMR
16 93.9 112.4 150.1 autoMR
17 291.4 10.5 120.2 autoMR
18 252.1 7.5 154.0 autoMR
19 302.0 5.3 110.4 autoMR
20 278.4 89.9 140.6 autoMR
21 87.3 80.5 137.5 autoMR
22 276.0 66.7 131.9 autoMR
23 272.3 15.5 138.8 autoMR
24 96.0 74.1 130.0 autoMR
25 82.8 32.2 142.7 autoMR
26 277.1 82.1 127.1 autoMR
27 60.4 114.7 331.2 autoMR
28 319.7 14.8 102.0 autoMR
29 89.5 73.6 138.8 autoMR
30 61.3 109.5 332.1 autoMR
31 52.4 166.1 281.8 autoMR
32 275.7 92.4 145.2 autoMR
33 207.7 8.6 192.8 autoMR
34 55.6 115.3 332.2 autoMR
35 44.3 163.9 284.2 autoMR
36 327.3 8.7 82.4 autoMR
37 273.0 114.5 130.3 autoMR
38 345.0 2.4 63.7 autoMR
39 90.6 107.5 123.3 autoMR
40 43.5 171.0 266.1 autoMR
41 60.1 176.1 284.7 autoMR
42 41.4 169.2 274.6 autoMR
43 202.1 172.1 256.5 autoMR
44 94.5 64.6 126.5 autoMR
45 84.3 24.9 141.2 autoMR
46 73.4 164.9 301.6 autoMR
47 164.1 177.3 30.7 autoMR
48 76.4 114.5 322.2 autoMR
49 61.1 111.8 327.0 autoMR
50 260.4 71.5 327.7 autoMR
51 26.1 163.2 267.1 autoMR
52 91.7 66.7 131.9 autoMR
53 96.5 32.6 131.4 autoMR
54 58.8 106.4 336.1 autoMR
55 273.7 66.4 140.6 autoMR
56 271.3 112.3 150.4 autoMR
57 296.6 4.1 103.0 autoMR
58 70.9 108.0 329.9 autoMR
59 84.0 171.3 300.2 autoMR
60 84.4 19.5 134.1 autoMR
61 91.0 40.4 141.4 autoMR
62 145.6 2.6 255.2 autoMR
63 243.2 12.3 169.2 autoMR
64 81.9 106.4 319.2 autoMR
65 82.8 38.8 143.7 autoMR
66 123.9 174.7 346.6 autoMR
67 75.0 112.8 328.4 autoMR
68 179.1 7.3 217.5 autoMR
69 30.5 165.3 261.0 autoMR
70 236.1 89.9 354.6 autoMR
71 273.4 117.3 125.9 autoMR
72 100.9 118.7 141.7 autoMR
73 240.6 85.6 356.7 autoMR
74 96.8 166.4 322.3 autoMR
75 203.3 171.5 263.0 autoMR
76 235.8 87.0 359.1 autoMR
77 199.7 172.7 248.8 autoMR
78 43.0 171.8 260.3 autoMR
79 229.7 176.2 100.1 autoMR
80 267.2 111.2 126.6 autoMR
81 103.1 167.1 323.4 autoMR
82 83.2 103.5 315.2 autoMR
83 246.6 81.3 349.9 autoMR
84 317.0 177.1 190.0 autoMR
85 245.4 84.2 354.4 autoMR
86 96.0 73.2 123.0 autoMR
87 56.0 113.0 337.5 autoMR
88 66.0 111.2 326.0 autoMR
89 19.5 160.7 271.1 autoMR
90 10.5 161.1 252.7 autoMR
91 267.4 78.6 304.4 autoMR
92 54.1 107.2 337.4 autoMR
93 268.8 109.9 119.6 autoMR
94 249.8 82.3 342.8 autoMR
95 242.5 80.3 357.0 autoMR
96 264.7 65.3 327.5 autoMR
SET #10 of 32 TRIAL #1 of 96
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7575
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.2964 (4.58)
Highest Score (Z-score): 41.5842 (5.09)
Lowest Score (Z-score): 1.4121 (-3.69)
Finding symmetry equivalents...
Done
1027 unique interpolated peaks in FTF
Storing points...
Done
1027 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.546 0.873 0.693 41.7451 5.12
2 0.830 0.457 0.429 38.3657 4.38
3 0.829 0.457 0.430 38.3648 4.38
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.745135
2 38.365716
3 38.364813
4 37.458759
5 36.367110
6 35.911771
7 35.911267
8 35.888596
9 35.861084
10 35.371740
11 35.338032
12 35.329376
13 35.328640
14 35.149867
15 35.141741
16 35.056265
17 34.771375
18 34.631992
19 34.610381
20 34.574924
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #1 of 96
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #1 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.546 0.873 0.693 +33.07 5.12 0 1 41.75/ 41.75
2 4 0.299 0.654 0.702 +29.47 4.19 5 1 37.46/ 37.46
3 3 0.829 0.457 0.430 +29.32 4.38 13 2 38.36/ 38.37
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 33.070983 1
2 29.468902 1
3 29.319338 2
$$
SET #10 of 32 TRIAL #2 of 96
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6628
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.6516 (4.48)
Highest Score (Z-score): 36.9697 (4.31)
Lowest Score (Z-score): -0.381137 (-4.02)
Finding symmetry equivalents...
Done
1071 unique interpolated peaks in FTF
Storing points...
Done
1071 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.542 0.883 0.693 37.1394 4.35
2 0.297 0.655 0.704 36.6913 4.25
3 0.297 0.656 0.704 36.6857 4.24
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.139428
2 36.691301
3 36.685712
4 36.086111
5 36.080801
6 35.867487
7 35.864842
8 35.832866
9 35.828651
10 35.664401
11 35.111053
12 34.980623
13 34.062813
14 33.941358
15 33.902180
16 33.631334
17 33.619732
18 33.069880
19 33.053390
20 33.052782
21 33.050781
22 33.015072
23 32.932464
24 32.911875
25 32.791478
26 32.782459
27 32.565208
28 32.529457
29 32.153865
30 32.139847
31 32.139404
32 32.137693
33 31.769454
34 31.765152
35 31.623636
36 31.615802
37 31.609157
38 31.587593
39 31.558202
40 31.532490
41 31.507289
42 31.478672
43 31.436627
44 31.432261
45 31.403557
46 31.388356
47 31.363133
48 31.360626
49 31.342920
50 31.289194
51 31.283259
52 31.239591
53 31.232889
54 31.228136
55 31.224723
56 31.174982
57 31.169856
58 31.095434
59 31.084572
60 31.056703
61 31.047711
62 30.998224
63 30.982163
64 30.977831
65 30.976473
66 30.967451
67 30.959428
68 30.839672
69 30.835172
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #2 of 96
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #2 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.542 0.883 0.693 +28.64 4.35 0 1 37.14/ 37.14
2 2 0.297 0.655 0.704 +28.49 4.25 5 2 36.69/ 36.69
3 7 0.335 0.531 0.983 +27.74 4.06 12 3 35.86/ 35.86
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.638209 1
2 28.487096 2
3 27.735050 3
$$
SET #10 of 32 TRIAL #3 of 96
----------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.699
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.3746 (4.47)
Highest Score (Z-score): 36.0398 (4.18)
Lowest Score (Z-score): -0.362052 (-3.97)
Finding symmetry equivalents...
Done
1027 unique interpolated peaks in FTF
Storing points...
Done
1027 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.525 0.875 0.684 36.1497 4.20
2 0.293 0.654 0.706 35.7133 4.11
3 0.294 0.654 0.706 35.7110 4.10
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.149740
2 35.713306
3 35.710976
4 35.536978
5 35.441837
6 35.435398
7 35.394747
8 35.355596
9 34.999576
10 34.349260
11 33.989928
12 33.859987
13 33.608962
14 33.525400
15 33.034669
16 33.033682
17 32.995923
18 32.907756
19 32.896740
20 32.345865
21 32.336915
22 32.333985
23 32.310309
24 32.178983
25 32.116151
26 32.115022
27 31.949841
28 31.767988
29 31.674047
30 31.582703
31 31.580152
32 31.474110
33 31.455643
34 31.440484
35 31.409874
36 31.331255
37 31.307050
38 31.298781
39 31.247839
40 31.210033
41 31.054913
42 30.958101
43 30.944273
44 30.928508
45 30.923059
46 30.862566
47 30.844754
48 30.748435
49 30.741570
50 30.734105
51 30.723358
52 30.676442
53 30.621130
54 30.614934
55 30.605114
56 30.598558
57 30.589199
58 30.587155
59 30.558566
60 30.512809
61 30.429583
62 30.418201
63 30.417022
64 30.410056
65 30.409473
66 30.402539
67 30.393226
68 30.378783
69 30.350484
70 30.303625
71 30.269119
72 30.228359
73 30.123246
74 30.106506
75 30.083865
76 30.067762
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #3 of 96
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #3 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.294 0.654 0.706 +27.63 4.10 0 2 35.71/ 35.71
2 1 0.525 0.875 0.684 +27.62 4.20 5 1 36.15/ 36.15
3 6 0.809 0.491 0.447 +27.19 4.04 10 2 35.44/ 35.44
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.632099 2
2 27.624656 1
3 27.189462 2
$$
SET #10 of 32 TRIAL #4 of 96
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7452
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4653 (4.75)
Highest Score (Z-score): 36.372 (4.19)
Lowest Score (Z-score): -4.13286 (-4.34)
Finding symmetry equivalents...
Done
1091 unique interpolated peaks in FTF
Storing points...
Done
1091 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.069 0.831 0.002 36.4509 4.21
2 0.904 0.277 0.669 35.6974 4.05
3 0.904 0.277 0.669 35.6964 4.05
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.450923
2 35.697417
3 35.696352
4 35.051292
5 35.029120
6 34.604003
7 33.778068
8 33.745340
9 33.728450
10 33.392168
11 33.358276
12 33.219668
13 33.199544
14 33.169375
15 33.039252
16 33.027447
17 33.015625
18 33.009728
19 32.604789
20 32.496058
21 32.274177
22 32.266854
23 32.259722
24 32.241051
25 32.149938
26 31.972461
27 31.907550
28 31.799662
29 31.795159
30 31.757671
31 31.744471
32 31.730761
33 31.712966
34 31.712092
35 31.648375
36 31.623285
37 31.374919
38 31.183969
39 31.176650
40 31.118916
41 31.111074
42 31.091495
43 31.086752
44 31.064653
45 30.942028
46 30.936453
47 30.879665
48 30.771536
49 30.765962
50 30.762150
51 30.738544
52 30.728944
53 30.591763
54 30.583346
55 30.576813
56 30.510934
57 30.493625
58 30.457822
59 30.359827
60 30.320104
61 30.317708
62 30.288699
63 30.284767
64 30.279076
65 30.267174
66 30.160654
67 30.158790
68 30.120632
69 30.055084
70 30.031398
71 30.026973
72 30.009745
73 29.962199
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #4 of 96
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #4 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.904 0.277 0.669 +26.97 4.05 0 2 35.70/ 35.70
2 4 0.477 0.924 0.882 +26.17 3.91 11 2 35.05/ 35.05
3 1 0.069 0.831 0.002 +26.12 4.21 12 1 36.45/ 36.45
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.973800 2
2 26.166081 2
3 26.117033 1
$$
SET #10 of 32 TRIAL #5 of 96
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.832
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1257 (4.72)
Highest Score (Z-score): 37.9711 (4.62)
Lowest Score (Z-score): -4.49813 (-4.37)
Finding symmetry equivalents...
Done
1152 unique interpolated peaks in FTF
Storing points...
Done
1152 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.059 0.836 0.002 38.1536 4.66
2 0.078 0.851 0.009 37.3441 4.49
3 0.162 0.919 0.030 36.5176 4.32
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.153587
2 37.344110
3 36.517557
4 36.478603
5 36.399081
6 35.957923
7 35.793543
8 34.570962
9 34.565747
10 34.206763
11 34.053536
12 33.789554
13 33.729182
14 33.126989
15 32.301858
16 32.227675
17 32.194999
18 32.160635
19 31.858460
20 31.838209
21 31.805437
22 31.597741
23 31.435064
24 31.424761
25 31.405643
26 31.401861
27 31.386593
28 31.373045
29 31.369622
30 31.360996
31 31.354799
32 31.321543
33 31.281691
34 31.270710
35 31.245855
36 31.104655
37 31.103347
38 31.086338
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #5 of 96
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #5 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.059 0.836 0.002 +27.68 4.66 0 3 38.15/ 38.15
2 4 0.161 0.918 0.029 +27.10 4.31 2 2 36.48/ 36.52
3 7 0.129 0.885 0.021 +26.48 4.16 1 2 35.79/ 35.96
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.684181 3
2 27.103047 2
3 26.484129 2
$$
SET #10 of 32 TRIAL #6 of 96
----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7216
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1772 (4.54)
Highest Score (Z-score): 36.1544 (4.40)
Lowest Score (Z-score): -4.27096 (-4.50)
Finding symmetry equivalents...
Done
1017 unique interpolated peaks in FTF
Storing points...
Done
1017 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.263 0.402 0.030 36.2562 4.42
2 0.018 0.404 0.930 35.1403 4.17
3 0.046 0.358 0.004 34.8618 4.11
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.256241
2 35.140315
3 34.861848
4 34.831904
5 34.819203
6 34.816614
7 33.378273
8 33.359008
9 33.252778
10 33.237300
11 32.927572
12 32.719326
13 32.699290
14 32.693700
15 32.504652
16 32.471501
17 32.425290
18 32.399295
19 32.317363
20 32.240029
21 32.085787
22 32.085504
23 31.791322
24 31.507032
25 31.336610
26 31.112138
27 31.088450
28 31.014655
29 30.804825
30 30.737151
31 30.728336
32 30.677814
33 30.669981
34 30.664005
35 30.656366
36 30.562780
37 30.491383
38 30.295834
39 30.271097
40 30.271036
41 30.251021
42 30.215412
43 30.183878
44 30.148081
45 30.030084
46 30.029202
47 30.022345
48 30.017363
49 29.968022
50 29.924147
51 29.905378
52 29.887412
53 29.869415
54 29.865772
55 29.779596
56 29.774781
57 29.774296
58 29.762835
59 29.760744
60 29.753049
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #6 of 96
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #6 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.263 0.402 0.030 +27.65 4.42 0 1 36.26/ 36.26
2 2 0.018 0.404 0.930 +26.46 4.17 6 1 35.14/ 35.14
3 3 0.046 0.358 0.004 +25.56 4.11 4 3 34.86/ 34.86
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.650397 1
2 26.456782 1
3 25.559688 3
$$
SET #10 of 32 TRIAL #7 of 96
----------------------------
Search Euler = 273.3 75.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7392
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1385 (4.50)
Highest Score (Z-score): 36.1814 (4.46)
Lowest Score (Z-score): -5.11066 (-4.72)
Finding symmetry equivalents...
Done
986 unique interpolated peaks in FTF
Storing points...
Done
986 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.264 0.401 0.031 36.3210 4.49
2 0.309 0.208 0.107 35.2175 4.24
3 0.309 0.208 0.107 35.1905 4.24
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.320991
2 35.217480
3 35.190521
4 35.190351
5 34.502340
6 34.483841
7 33.996808
8 33.142563
9 33.140284
10 33.006508
11 32.996445
12 32.992507
13 32.983593
14 32.969102
15 32.925805
16 31.852923
17 31.718184
18 31.711692
19 31.585167
20 31.551467
21 31.512886
22 31.497611
23 31.405758
24 31.343250
25 31.288001
26 31.272557
27 30.907178
28 30.858494
29 30.780282
30 30.776535
31 30.770469
32 30.763528
33 30.744415
34 30.432934
35 30.364935
36 30.238331
37 30.217387
38 30.197415
39 30.180189
40 30.177349
41 30.138954
42 30.119068
43 30.117105
44 30.116541
45 30.102658
46 30.010557
47 29.924689
48 29.885410
49 29.873124
50 29.823446
51 29.808203
52 29.775545
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #7 of 96
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #7 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.264 0.401 0.031 +27.91 4.49 0 1 36.32/ 36.32
2 4 0.310 0.208 0.108 +26.45 4.24 5 3 35.19/ 35.22
3 7 0.987 0.124 0.965 +25.76 3.97 6 1 34.00/ 34.00
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.909232 1
2 26.453841 3
3 25.759158 1
$$
SET #10 of 32 TRIAL #8 of 96
----------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9117
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0768 (4.67)
Highest Score (Z-score): 37.2153 (4.52)
Lowest Score (Z-score): -6.02495 (-4.73)
Finding symmetry equivalents...
Done
1089 unique interpolated peaks in FTF
Storing points...
Done
1089 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.077 0.850 0.006 37.3765 4.56
2 0.092 0.861 0.011 37.1513 4.51
3 0.134 0.892 0.019 35.3527 4.13
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.376491
2 37.151296
3 35.352671
4 34.864494
5 34.495479
6 34.445668
7 34.438215
8 34.388269
9 34.064300
10 33.848900
11 33.120744
12 33.107915
13 33.104554
14 33.095933
15 33.078480
16 32.875771
17 32.658233
18 32.653693
19 32.059808
20 32.039442
21 32.001290
22 31.561941
23 31.541428
24 31.533579
25 31.526940
26 31.505478
27 31.426039
28 31.385544
29 31.247086
30 31.147395
31 31.136254
32 31.089071
33 30.985240
34 30.742510
35 30.509240
36 30.465808
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #8 of 96
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #8 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.077 0.850 0.006 +26.99 4.56 0 2 37.38/ 37.38
2 3 0.134 0.892 0.019 +26.00 4.13 1 4 35.35/ 35.35
3 5 0.966 0.641 0.861 +24.90 3.94 5 1 34.50/ 34.50
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.986013 2
2 25.997284 4
3 24.902315 1
$$
SET #10 of 32 TRIAL #9 of 96
----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7669
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.285 (4.46)
Highest Score (Z-score): 35.6522 (4.34)
Lowest Score (Z-score): -5.91954 (-4.97)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.259 0.399 0.025 35.8954 4.39
2 0.298 0.208 0.097 34.1054 3.99
3 0.222 0.443 0.184 33.8169 3.93
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.895446
2 34.105377
3 33.816886
4 33.810052
5 33.569588
6 33.056590
7 33.052889
8 32.885754
9 32.854636
10 32.587500
11 32.570653
12 32.548483
13 32.077629
14 32.043427
15 32.024931
16 31.982329
17 31.971524
18 31.774966
19 31.638693
20 31.609526
21 31.524233
22 31.490060
23 31.435746
24 31.418673
25 31.170653
26 31.164870
27 31.112872
28 31.044778
29 30.885829
30 30.879129
31 30.869281
32 30.860520
33 30.859740
34 30.466917
35 30.373172
36 30.366892
37 30.361562
38 30.291067
39 30.287156
40 30.275235
41 30.211975
42 30.118981
43 30.050811
44 30.026558
45 29.966315
46 29.802024
47 29.770121
48 29.739712
49 29.730885
50 29.689218
51 29.666286
52 29.654372
53 29.651721
54 29.641313
55 29.628562
56 29.607745
57 29.599137
58 29.538923
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #9 of 96
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #9 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.259 0.399 0.025 +27.14 4.39 0 1 35.90/ 35.90
2 4 0.221 0.441 0.183 +25.35 3.93 4 2 33.81/ 33.82
3 2 0.298 0.208 0.097 +24.75 3.99 5 1 34.11/ 34.11
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.135539 1
2 25.345666 2
3 24.753448 1
$$
SET #10 of 32 TRIAL #10 of 96
-----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2133
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.5248 (4.65)
Highest Score (Z-score): 40.6327 (5.40)
Lowest Score (Z-score): -1.46651 (-3.65)
Finding symmetry equivalents...
Done
1046 unique interpolated peaks in FTF
Storing points...
Done
1046 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 11 sites over 67.5% of top
11 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.551 0.859 0.689 40.8633 5.45
2 0.833 0.468 0.434 35.6962 4.34
3 0.828 0.478 0.440 35.3136 4.25
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.863341
2 35.696242
3 35.313643
4 35.057693
5 35.054139
6 34.673520
7 34.639426
8 33.326091
9 33.291592
10 33.109519
11 33.108068
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #10 of 96
0% 100%
|==| DONE
Top 11 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #10 of 96
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.551 0.859 0.689 +32.17 5.45 0 1 40.86/ 40.86
2 2 0.833 0.468 0.434 +26.58 4.34 13 2 35.70/ 35.70
3 5 0.805 0.837 0.673 +26.17 4.20 6 2 35.05/ 35.06
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.166548 1
2 26.584657 2
3 26.170754 2
$$
SET #10 of 32 TRIAL #11 of 96
-----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0721
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7256 (4.49)
Highest Score (Z-score): 34.9565 (4.29)
Lowest Score (Z-score): -4.34522 (-4.47)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.519 0.865 0.687 34.9727 4.29
2 0.523 0.868 0.690 34.9223 4.28
3 0.510 0.854 0.678 34.6591 4.22
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.972706
2 34.922283
3 34.659145
4 33.848629
5 33.838546
6 33.696899
7 33.674181
8 33.636126
9 33.401735
10 32.981948
11 32.954914
12 32.879047
13 32.664293
14 32.578212
15 32.563220
16 32.562238
17 32.119935
18 32.018784
19 31.896182
20 31.830056
21 31.710280
22 31.674895
23 31.417891
24 31.400067
25 31.361179
26 31.353125
27 31.330230
28 31.175951
29 31.149252
30 31.114976
31 31.106862
32 31.059309
33 31.055764
34 31.026838
35 31.004071
36 31.002707
37 30.917485
38 30.788568
39 30.699840
40 30.615893
41 30.533491
42 30.464740
43 30.198329
44 30.160296
45 30.106479
46 29.895590
47 29.513540
48 29.458076
49 29.345489
50 29.343468
51 29.198425
52 29.141764
53 29.114317
54 29.041722
55 28.837828
56 28.822540
57 28.802266
58 28.798156
59 28.718097
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #11 of 96
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #11 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.523 0.868 0.690 +26.25 4.28 0 4 34.92/ 34.97
2 4 0.294 0.655 0.705 +25.88 4.04 5 1 33.85/ 33.85
3 6 0.806 0.488 0.450 +25.24 4.01 13 2 33.70/ 33.70
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.249835 4
2 25.876971 1
3 25.244107 2
$$
SET #10 of 32 TRIAL #12 of 96
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3796
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0545 (4.68)
Highest Score (Z-score): 34.7426 (4.21)
Lowest Score (Z-score): -3.44016 (-3.96)
Finding symmetry equivalents...
Done
1073 unique interpolated peaks in FTF
Storing points...
Done
1073 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.562 0.874 0.688 34.8445 4.23
2 0.610 0.881 0.914 34.5434 4.17
3 0.302 0.199 0.974 34.0269 4.06
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.844494
2 34.543420
3 34.026922
4 33.287436
5 32.895882
6 32.845291
7 32.709447
8 32.263498
9 32.251351
10 32.114181
11 32.098379
12 32.098060
13 31.757232
14 31.538114
15 31.537123
16 31.444562
17 31.396694
18 31.336874
19 31.303957
20 30.956989
21 30.712986
22 30.712382
23 30.690997
24 30.650731
25 30.644129
26 30.626207
27 30.518214
28 30.497507
29 30.472881
30 30.453145
31 30.429858
32 30.262231
33 30.230696
34 30.200448
35 30.085215
36 30.062987
37 29.985126
38 29.969084
39 29.952916
40 29.949736
41 29.916673
42 29.874771
43 29.809434
44 29.741794
45 29.694685
46 29.634944
47 29.383926
48 29.350301
49 29.337936
50 29.296903
51 29.261040
52 29.261002
53 29.260777
54 29.249624
55 29.128695
56 29.089821
57 29.067515
58 29.044692
59 28.853583
60 28.852910
61 28.839201
62 28.808102
63 28.806217
64 28.795885
65 28.777072
66 28.776144
67 28.760938
68 28.753779
69 28.672693
70 28.567508
71 28.560561
72 28.538772
73 28.486482
74 28.455173
75 28.440815
76 28.433632
77 28.425079
78 28.416786
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #12 of 96
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #12 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.562 0.874 0.688 +26.13 4.23 0 1 34.84/ 34.84
2 3 0.302 0.199 0.974 +25.39 4.06 13 1 34.03/ 34.03
3 2 0.610 0.881 0.914 +25.29 4.17 6 1 34.54/ 34.54
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.132108 1
2 25.392307 1
3 25.286765 1
$$
SET #10 of 32 TRIAL #13 of 96
-----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4132
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3103 (4.79)
Highest Score (Z-score): 38.661 (5.09)
Lowest Score (Z-score): -6.41535 (-4.33)
Finding symmetry equivalents...
Done
1074 unique interpolated peaks in FTF
Storing points...
Done
1074 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.064 0.846 0.007 38.8015 5.12
2 0.064 0.846 0.008 38.7738 5.11
3 0.079 0.853 0.016 38.3550 5.02
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.801513
2 38.773784
3 38.355021
4 37.974436
5 37.917502
6 35.585507
7 35.262881
8 35.016892
9 34.587576
10 34.368383
11 34.352618
12 32.955436
13 31.801127
14 31.798194
15 31.788753
16 31.348995
17 31.339507
18 31.176685
19 31.148865
20 31.092588
21 30.975492
22 30.936925
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #13 of 96
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #13 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.064 0.846 0.008 +28.34 5.11 0 5 38.77/ 38.80
2 6 0.131 0.895 0.024 +26.12 4.44 1 4 35.59/ 35.59
3 11 0.136 0.285 0.619 +24.34 4.19 15 2 34.35/ 34.37
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.340774 5
2 26.117219 4
3 24.337898 2
$$
SET #10 of 32 TRIAL #14 of 96
-----------------------------
Search Euler = 94.0 70.0 127.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0437
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9125 (4.57)
Highest Score (Z-score): 40.2406 (5.54)
Lowest Score (Z-score): -2.68781 (-3.85)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.058 0.165 0.092 40.5508 5.61
2 0.621 0.703 0.982 35.3844 4.48
3 0.620 0.703 0.982 35.3836 4.48
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.550836
2 35.384448
3 35.383561
4 34.649253
5 34.135757
6 33.106364
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #14 of 96
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #14 of 96
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.058 0.165 0.092 +31.76 5.61 0 1 40.55/ 40.55
2 2 0.621 0.703 0.982 +26.89 4.48 9 2 35.38/ 35.38
3 4 0.132 0.142 0.959 +24.05 4.31 4 2 34.65/ 34.65
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.761590 1
2 26.892580 2
3 24.054753 2
$$
SET #10 of 32 TRIAL #15 of 96
-----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4407
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4934 (5.07)
Highest Score (Z-score): 33.4163 (3.93)
Lowest Score (Z-score): -6.81812 (-4.00)
Finding symmetry equivalents...
Done
957 unique interpolated peaks in FTF
Storing points...
Done
957 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.679 0.034 0.939 33.6264 3.97
2 0.060 0.638 0.847 33.3848 3.92
3 0.059 0.638 0.848 33.3790 3.92
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.626391
2 33.384801
3 33.379022
4 33.373890
5 32.966400
6 32.957726
7 32.499164
8 32.472826
9 32.118902
10 32.040013
11 31.748095
12 31.421648
13 31.407896
14 31.257397
15 31.205862
16 31.160672
17 31.147617
18 31.127879
19 31.114519
20 31.106107
21 31.060170
22 31.022152
23 31.002925
24 30.793526
25 30.764174
26 30.479215
27 30.380792
28 30.380758
29 30.271723
30 30.093781
31 30.075933
32 30.065090
33 29.714603
34 29.685664
35 29.658950
36 29.501421
37 29.485494
38 29.079812
39 29.075292
40 29.069032
41 29.033252
42 28.912098
43 28.888783
44 28.828266
45 28.762781
46 28.648990
47 28.512811
48 28.497825
49 28.238098
50 28.215293
51 28.171866
52 28.139437
53 28.092041
54 28.072119
55 28.059809
56 28.033355
57 27.972326
58 27.942614
59 27.929488
60 27.865462
61 27.850148
62 27.823547
63 27.698260
64 27.606606
65 27.543862
66 27.534692
67 27.512186
68 27.487338
69 27.466653
70 27.446174
71 27.429282
72 27.403686
73 27.382103
74 27.342771
75 27.341669
76 27.274197
77 27.231620
78 27.217718
79 27.184425
80 27.179778
81 27.178820
82 27.155574
83 27.132387
84 27.128271
85 27.092051
86 27.088514
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #15 of 96
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #15 of 96
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.170 0.110 0.357 +23.12 3.92 0 2 33.37/ 33.37
2 3 0.059 0.638 0.848 +22.86 3.92 14 2 33.38/ 33.38
3 9 0.515 0.655 0.339 +22.51 3.67 10 2 32.12/ 32.12
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.122003 2
2 22.858093 2
3 22.508371 2
$$
SET #10 of 32 TRIAL #16 of 96
-----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8559
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8629 (4.50)
Highest Score (Z-score): 33.6562 (4.18)
Lowest Score (Z-score): -5.20399 (-4.46)
Finding symmetry equivalents...
Done
950 unique interpolated peaks in FTF
Storing points...
Done
950 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.015 0.057 0.038 33.8011 4.21
2 0.015 0.057 0.038 33.7883 4.21
3 0.432 0.197 0.592 32.7769 3.98
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.801146
2 33.788282
3 32.776928
4 32.731738
5 32.567820
6 32.528138
7 31.977864
8 31.422466
9 31.412166
10 31.209566
11 31.073725
12 31.034781
13 31.025449
14 30.955350
15 30.898054
16 30.895117
17 30.690485
18 30.682926
19 30.677015
20 30.674216
21 30.483138
22 30.320236
23 30.299053
24 30.154840
25 30.021810
26 30.018459
27 29.929522
28 29.914893
29 29.914879
30 29.898586
31 29.896578
32 29.783836
33 29.765870
34 29.640439
35 29.634627
36 29.502064
37 29.368805
38 29.228495
39 29.170051
40 29.125950
41 29.100826
42 29.091133
43 29.086099
44 29.026882
45 29.015490
46 28.994022
47 28.986654
48 28.963990
49 28.946221
50 28.885133
51 28.849434
52 28.828942
53 28.627737
54 28.615282
55 28.563200
56 28.493709
57 28.429442
58 28.423083
59 28.415443
60 28.389586
61 28.386783
62 28.290900
63 28.260882
64 28.252611
65 28.245490
66 28.216723
67 28.072552
68 28.034773
69 27.959724
70 27.861467
71 27.793238
72 27.700553
73 27.699732
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #16 of 96
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #16 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.346 0.540 0.990 +24.94 3.93 0 2 32.53/ 32.57
2 4 0.432 0.197 0.592 +24.34 3.97 12 2 32.73/ 32.78
3 2 0.015 0.057 0.038 +23.32 4.21 9 2 33.79/ 33.80
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.942701 2
2 24.343414 2
3 23.316217 2
$$
SET #10 of 32 TRIAL #17 of 96
-----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0947
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5729 (4.63)
Highest Score (Z-score): 39.1109 (5.30)
Lowest Score (Z-score): -3.19154 (-3.84)
Finding symmetry equivalents...
Done
1061 unique interpolated peaks in FTF
Storing points...
Done
1061 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.558 0.936 0.034 39.3415 5.35
2 0.850 0.146 0.629 35.5705 4.54
3 0.552 0.081 0.629 33.9644 4.19
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.341511
2 35.570547
3 33.964375
4 33.935828
5 33.830420
6 33.827992
7 32.388998
8 32.345158
9 31.724258
10 31.422681
11 31.392271
12 31.365118
13 31.319008
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #17 of 96
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #17 of 96
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.558 0.936 0.034 +29.64 5.35 0 1 39.34/ 39.34
2 2 0.850 0.146 0.629 +27.08 4.54 14 1 35.57/ 35.57
3 4 0.553 0.081 0.629 +24.99 4.18 12 2 33.94/ 33.96
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.635252 1
2 27.079257 1
3 24.987430 2
$$
SET #10 of 32 TRIAL #18 of 96
-----------------------------
Search Euler = 252.1 7.5 154.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6992
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0313 (4.63)
Highest Score (Z-score): 35.739 (4.69)
Lowest Score (Z-score): -4.36015 (-3.97)
Finding symmetry equivalents...
Done
1029 unique interpolated peaks in FTF
Storing points...
Done
1029 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.544 0.929 0.036 35.9114 4.73
2 0.544 0.929 0.036 35.8981 4.72
3 0.338 0.796 0.935 33.6210 4.23
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.911377
2 35.898114
3 33.620991
4 33.615961
5 33.459178
6 32.992910
7 32.709432
8 32.678384
9 32.406923
10 32.276676
11 32.260266
12 32.200116
13 31.002827
14 30.895598
15 30.845757
16 30.845291
17 30.832551
18 30.829027
19 30.814062
20 30.744427
21 30.726630
22 30.480542
23 30.461900
24 30.442200
25 30.440096
26 30.348229
27 30.346670
28 30.269844
29 30.268926
30 30.229523
31 30.223648
32 30.054012
33 30.053694
34 29.922693
35 29.838813
36 29.589059
37 29.573992
38 29.479042
39 29.470019
40 29.373549
41 29.331815
42 29.325758
43 29.287899
44 29.000515
45 28.991891
46 28.989242
47 28.892179
48 28.814793
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #18 of 96
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #18 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.544 0.929 0.036 +26.72 4.72 0 2 35.90/ 35.91
2 4 0.337 0.795 0.935 +25.91 4.23 4 2 33.62/ 33.62
3 5 0.561 0.086 0.631 +25.06 4.20 12 1 33.46/ 33.46
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.719913 2
2 25.912839 2
3 25.055094 1
$$
SET #10 of 32 TRIAL #19 of 96
-----------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.936
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0681 (4.68)
Highest Score (Z-score): 37.0252 (4.91)
Lowest Score (Z-score): -4.34094 (-3.94)
Finding symmetry equivalents...
Done
1019 unique interpolated peaks in FTF
Storing points...
Done
1019 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.564 0.941 0.039 37.1502 4.93
2 0.847 0.148 0.630 34.5010 4.37
3 0.078 0.144 0.617 32.6574 3.97
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.150219
2 34.501038
3 32.657423
4 32.296518
5 32.296503
6 32.208255
7 31.937782
8 31.793679
9 31.690192
10 31.550984
11 31.452838
12 31.298761
13 31.275740
14 31.248901
15 31.235584
16 30.975228
17 30.936117
18 30.916595
19 30.859413
20 30.670888
21 30.667864
22 30.264177
23 30.253317
24 30.076392
25 30.016295
26 29.812485
27 29.783195
28 29.781453
29 29.714222
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #19 of 96
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #19 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.564 0.941 0.039 +27.65 4.93 0 1 37.15/ 37.15
2 2 0.847 0.148 0.630 +25.86 4.37 14 1 34.50/ 34.50
3 7 0.935 0.677 0.475 +23.61 3.82 15 4 31.94/ 31.94
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.649786 1
2 25.857357 1
3 23.611269 4
$$
SET #10 of 32 TRIAL #20 of 96
-----------------------------
Search Euler = 278.4 89.9 140.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2221
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8671 (4.73)
Highest Score (Z-score): 35.5437 (4.58)
Lowest Score (Z-score): -5.68667 (-4.13)
Finding symmetry equivalents...
Done
992 unique interpolated peaks in FTF
Storing points...
Done
992 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.036 0.357 0.012 35.5781 4.59
2 0.037 0.358 0.013 35.5576 4.58
3 0.041 0.416 0.929 33.7002 4.19
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.578077
2 35.557619
3 33.700172
4 33.693718
5 33.660610
6 32.792347
7 32.425391
8 32.410005
9 31.575559
10 31.167060
11 31.156050
12 31.144234
13 31.052098
14 31.029506
15 30.835216
16 30.829926
17 30.693053
18 30.639751
19 30.576104
20 30.565756
21 29.993236
22 29.979906
23 29.887360
24 29.759946
25 29.750784
26 29.704755
27 29.665701
28 29.621401
29 29.465775
30 29.408008
31 29.403195
32 29.250597
33 29.130160
34 29.127971
35 29.118080
36 29.089324
37 29.042980
38 29.023838
39 29.005712
40 29.000114
41 28.920926
42 28.899347
43 28.879256
44 28.754617
45 28.730099
46 28.673091
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #20 of 96
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #20 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.036 0.357 0.012 +26.12 4.59 0 2 35.58/ 35.58
2 6 0.336 0.917 0.005 +24.05 4.00 10 1 32.79/ 32.79
3 4 0.498 0.046 0.790 +23.93 4.19 10 1 33.69/ 33.69
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.118386 2
2 24.050299 1
3 23.933148 1
$$
SET #10 of 32 TRIAL #21 of 96
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3057
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0565 (4.68)
Highest Score (Z-score): 32.6549 (3.98)
Lowest Score (Z-score): -6.73641 (-4.45)
Finding symmetry equivalents...
Done
995 unique interpolated peaks in FTF
Storing points...
Done
995 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.073 0.181 0.096 32.7444 4.00
2 0.618 0.510 0.018 32.4257 3.93
3 0.086 0.200 0.105 31.8315 3.80
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.744404
2 32.425740
3 31.831485
4 31.803093
5 31.744631
6 31.257823
7 31.224251
8 31.221295
9 31.193885
10 31.095402
11 31.066475
12 31.057667
13 30.639509
14 30.625373
15 30.584705
16 30.496609
17 30.408412
18 30.172733
19 30.141919
20 30.119335
21 30.088718
22 30.075612
23 29.920034
24 29.877258
25 29.871163
26 29.860873
27 29.801775
28 29.619410
29 29.558276
30 29.537264
31 29.485548
32 29.419310
33 29.358597
34 29.241407
35 29.117602
36 28.895923
37 28.654854
38 28.556512
39 28.509032
40 28.468994
41 28.448844
42 28.383109
43 28.380195
44 28.297998
45 28.280328
46 28.101381
47 28.099898
48 28.050584
49 28.047005
50 28.002564
51 27.927264
52 27.837154
53 27.719310
54 27.654155
55 27.516231
56 27.515681
57 27.460027
58 27.452570
59 27.438225
60 27.388618
61 27.337271
62 27.266540
63 27.260133
64 27.234808
65 27.220198
66 27.194432
67 27.186353
68 27.179926
69 27.176534
70 27.169371
71 27.165744
72 27.161446
73 27.144490
74 27.007556
75 26.990769
76 26.957395
77 26.955802
78 26.910780
79 26.868832
80 26.853247
81 26.851557
82 26.830348
83 26.805916
84 26.783549
85 26.763692
86 26.758030
87 26.741595
88 26.724835
89 26.700421
90 26.689613
91 26.672150
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #21 of 96
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #21 of 96
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.073 0.181 0.096 +24.29 4.00 0 2 32.74/ 32.74
2 6 0.597 0.011 0.655 +23.12 3.68 13 1 31.26/ 31.26
3 5 0.283 0.540 0.174 +22.96 3.78 6 2 31.74/ 31.74
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.289384 2
2 23.121235 1
3 22.961673 2
$$
SET #10 of 32 TRIAL #22 of 96
-----------------------------
Search Euler = 276.0 66.7 131.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0018
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4856 (4.49)
Highest Score (Z-score): 33.1759 (4.17)
Lowest Score (Z-score): -3.99761 (-4.12)
Finding symmetry equivalents...
Done
1054 unique interpolated peaks in FTF
Storing points...
Done
1054 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.318 0.215 0.105 33.2122 4.17
2 0.305 0.205 0.105 32.6842 4.06
3 0.229 0.912 0.533 32.4911 4.01
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.212194
2 32.684152
3 32.491062
4 32.488498
5 32.254357
6 32.230669
7 31.789077
8 30.693961
9 30.377087
10 30.365708
11 30.280170
12 30.227431
13 30.187200
14 30.038655
15 29.997882
16 29.969537
17 29.951470
18 29.925297
19 29.907358
20 29.892812
21 29.767241
22 29.736159
23 29.572947
24 29.492508
25 29.434571
26 29.430607
27 29.348102
28 29.347275
29 29.323446
30 29.239943
31 29.236095
32 29.222007
33 28.937196
34 28.936997
35 28.868737
36 28.812630
37 28.793288
38 28.792881
39 28.787959
40 28.413587
41 28.356837
42 28.355307
43 28.351733
44 28.237716
45 28.163594
46 28.005170
47 27.998160
48 27.993393
49 27.986372
50 27.930765
51 27.915286
52 27.910208
53 27.878902
54 27.867914
55 27.850898
56 27.819487
57 27.818404
58 27.817323
59 27.806612
60 27.769759
61 27.732966
62 27.708279
63 27.698900
64 27.595637
65 27.589713
66 27.567573
67 27.529109
68 27.512901
69 27.505372
70 27.502911
71 27.498754
72 27.465961
73 27.440649
74 27.429748
75 27.422204
76 27.399711
77 27.368624
78 27.353956
79 27.335458
80 27.321355
81 27.295932
82 27.283104
83 27.239500
84 27.230822
85 27.160351
86 27.151297
87 27.128354
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #22 of 96
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #22 of 96
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.318 0.215 0.105 +24.10 4.17 0 2 33.21/ 33.21
2 4 0.228 0.911 0.533 +23.83 4.01 14 2 32.49/ 32.49
3 6 0.472 0.957 0.668 +23.00 3.95 13 2 32.23/ 32.25
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.100791 2
2 23.831814 2
3 23.002920 2
$$
SET #10 of 32 TRIAL #23 of 96
-----------------------------
Search Euler = 272.3 15.5 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4811
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1479 (4.54)
Highest Score (Z-score): 37.5178 (5.15)
Lowest Score (Z-score): -3.91426 (-3.98)
Finding symmetry equivalents...
Done
1102 unique interpolated peaks in FTF
Storing points...
Done
1102 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 19 sites over 67.5% of top
19 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.551 0.934 0.032 37.5958 5.16
2 0.901 0.960 0.520 34.3043 4.44
3 0.560 0.081 0.626 33.8951 4.35
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.595810
2 34.304309
3 33.895084
4 33.894672
5 32.122552
6 32.110204
7 31.842364
8 31.838246
9 31.765710
10 31.748932
11 30.942547
12 30.927869
13 30.855241
14 30.852781
15 30.821864
16 30.789817
17 30.553734
18 30.467448
19 30.069696
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #23 of 96
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #23 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.551 0.934 0.032 +27.97 5.16 0 1 37.60/ 37.60
2 4 0.560 0.081 0.626 +25.43 4.35 12 2 33.89/ 33.90
3 2 0.901 0.960 0.520 +24.68 4.44 14 1 34.30/ 34.30
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.968816 1
2 25.432667 2
3 24.682172 1
$$
SET #10 of 32 TRIAL #24 of 96
-----------------------------
Search Euler = 96.0 74.1 130.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2393
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.194 (4.61)
Highest Score (Z-score): 38.9907 (5.37)
Lowest Score (Z-score): -3.5602 (-3.85)
Finding symmetry equivalents...
Done
963 unique interpolated peaks in FTF
Storing points...
Done
963 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.060 0.166 0.093 39.1111 5.40
2 0.630 0.709 0.987 32.7646 4.02
3 0.629 0.709 0.987 32.7481 4.02
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.111079
2 32.764583
3 32.748092
4 32.167136
5 32.155347
6 31.694125
7 31.421169
8 31.243175
9 31.233221
10 31.196017
11 31.181463
12 31.181274
13 31.136536
14 31.133818
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #24 of 96
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #24 of 96
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.060 0.166 0.093 +30.25 5.40 0 1 39.11/ 39.11
2 3 0.629 0.709 0.987 +24.00 4.02 9 2 32.75/ 32.76
3 7 0.671 0.470 0.873 +22.98 3.73 12 1 31.42/ 31.42
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.247946 1
2 24.003056 2
3 22.980002 1
$$
SET #10 of 32 TRIAL #25 of 96
-----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4612
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4408 (4.70)
Highest Score (Z-score): 36.9127 (5.00)
Lowest Score (Z-score): -6.56893 (-4.26)
Finding symmetry equivalents...
Done
1016 unique interpolated peaks in FTF
Storing points...
Done
1016 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.864 0.470 0.027 37.1803 5.05
2 0.595 0.092 0.841 34.4313 4.47
3 0.355 0.968 0.539 32.8482 4.13
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.180255
2 34.431349
3 32.848186
4 31.657327
5 31.592309
6 31.427579
7 31.230198
8 31.188102
9 31.050671
10 30.999402
11 30.977310
12 30.494357
13 30.033051
14 29.910290
15 29.693512
16 29.539660
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #25 of 96
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #25 of 96
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.864 0.470 0.027 +27.82 5.05 0 1 37.18/ 37.18
2 2 0.595 0.092 0.841 +24.84 4.47 7 1 34.43/ 34.43
3 3 0.355 0.968 0.539 +23.39 4.13 14 1 32.85/ 32.85
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.819303 1
2 24.844920 1
3 23.387449 1
$$
SET #10 of 32 TRIAL #26 of 96
-----------------------------
Search Euler = 277.1 82.1 127.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3745
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4051 (4.46)
Highest Score (Z-score): 32.0704 (3.96)
Lowest Score (Z-score): -6.74892 (-4.74)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 93 sites over 67.5% of top
93 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.263 0.407 0.022 32.2614 4.00
2 0.263 0.407 0.022 32.2127 3.99
3 0.030 0.366 0.020 31.9937 3.94
#SITES = 93: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.261386
2 32.212658
3 31.993657
4 31.956535
5 31.471886
6 31.468748
7 31.391245
8 31.168512
9 31.158516
10 31.131848
11 31.125811
12 31.021999
13 30.894973
14 30.880577
15 30.595200
16 30.578770
17 30.006256
18 29.917560
19 29.907619
20 29.880598
21 29.773010
22 29.761642
23 29.649657
24 29.555299
25 29.513216
26 29.501067
27 29.393928
28 29.372788
29 29.361466
30 29.350376
31 29.337363
32 29.310304
33 29.028200
34 28.952851
35 28.941524
36 28.923545
37 28.890152
38 28.673539
39 28.660751
40 28.608065
41 28.593683
42 28.572402
43 28.554901
44 28.461802
45 28.436531
46 28.291643
47 28.280015
48 27.933246
49 27.913606
50 27.901943
51 27.873570
52 27.808031
53 27.807291
54 27.773727
55 27.770779
56 27.765365
57 27.611969
58 27.575401
59 27.565204
60 27.557536
61 27.487168
62 27.423153
63 27.421478
64 27.419353
65 27.418468
66 27.353434
67 27.345775
68 27.335248
69 27.252564
70 27.170160
71 27.085069
72 27.063419
73 26.950698
74 26.946566
75 26.944115
76 26.932079
77 26.910832
78 26.847799
79 26.837173
80 26.817203
81 26.796811
82 26.700789
83 26.697150
84 26.668533
85 26.657981
86 26.595418
87 26.560468
88 26.556739
89 26.545696
90 26.544756
91 26.487755
92 26.482476
93 26.471801
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #26 of 96
0% 100%
|==| DONE
Top 93 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #26 of 96
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.031 0.366 0.020 +23.74 3.93 0 2 31.96/ 31.99
2 1 0.263 0.407 0.022 +23.47 4.00 4 2 32.26/ 32.26
3 6 0.003 0.390 0.916 +23.24 3.82 3 2 31.47/ 31.47
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.735162 2
2 23.465249 2
3 23.237534 2
$$
SET #10 of 32 TRIAL #27 of 96
-----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3573
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.682 (4.49)
Highest Score (Z-score): 32.9913 (4.30)
Lowest Score (Z-score): -4.34415 (-4.01)
Finding symmetry equivalents...
Done
922 unique interpolated peaks in FTF
Storing points...
Done
922 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.713 0.933 0.933 33.0265 4.30
2 0.714 0.934 0.934 32.9926 4.30
3 0.631 0.539 0.893 32.8744 4.27
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.026470
2 32.992627
3 32.874356
4 32.861686
5 32.114815
6 32.082199
7 32.051065
8 31.515051
9 31.018056
10 30.550784
11 30.180139
12 29.851386
13 29.827424
14 29.801709
15 29.665505
16 28.525943
17 28.201502
18 28.095585
19 28.012829
20 28.012177
21 27.999148
22 27.997610
23 27.909429
24 27.876168
25 27.810959
26 27.782465
27 27.776593
28 27.692138
29 27.636839
30 27.612598
31 27.586216
32 27.572742
33 27.566498
34 27.553130
35 27.552114
36 27.540100
37 27.516159
38 27.464894
39 27.458955
40 27.391987
41 27.388324
42 27.298039
43 27.142977
44 27.134898
45 27.105570
46 27.024707
47 26.979030
48 26.958967
49 26.957376
50 26.794454
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #27 of 96
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #27 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.631 0.539 0.893 +25.10 4.27 0 2 32.87/ 32.87
2 1 0.713 0.933 0.933 +24.19 4.30 7 2 33.03/ 33.03
3 6 0.344 0.365 0.092 +23.89 4.09 8 2 32.08/ 32.11
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.103259 2
2 24.187374 2
3 23.885576 2
$$
SET #10 of 32 TRIAL #28 of 96
-----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.117
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4462 (4.76)
Highest Score (Z-score): 35.2901 (4.58)
Lowest Score (Z-score): -5.77089 (-4.03)
Finding symmetry equivalents...
Done
1043 unique interpolated peaks in FTF
Storing points...
Done
1043 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.871 0.166 0.623 35.4341 4.62
2 0.484 0.814 0.705 34.1797 4.35
3 0.484 0.814 0.705 34.1729 4.35
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.434140
2 34.179712
3 34.172929
4 32.844355
5 32.059115
6 31.377411
7 31.272189
8 31.195445
9 31.087184
10 30.932531
11 30.834599
12 30.709489
13 30.705827
14 30.608780
15 30.602281
16 30.507442
17 30.387002
18 29.684788
19 29.609203
20 29.563819
21 29.390602
22 29.350110
23 29.305992
24 29.272185
25 29.191274
26 29.078591
27 29.037436
28 28.844850
29 28.838194
30 28.632770
31 28.474831
32 28.473881
33 28.464328
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #28 of 96
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #28 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.871 0.166 0.623 +26.15 4.62 0 1 35.43/ 35.43
2 3 0.484 0.814 0.705 +25.21 4.35 9 2 34.17/ 34.18
3 4 0.054 0.502 0.363 +22.70 4.07 11 1 32.84/ 32.84
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.150643 1
2 25.205359 2
3 22.704866 1
$$
SET #10 of 32 TRIAL #29 of 96
-----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9062
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2445 (4.68)
Highest Score (Z-score): 34.1129 (4.46)
Lowest Score (Z-score): -5.3943 (-3.98)
Finding symmetry equivalents...
Done
1058 unique interpolated peaks in FTF
Storing points...
Done
1058 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.618 0.510 0.028 34.3521 4.51
2 0.616 0.700 0.990 34.1320 4.46
3 0.613 0.698 0.990 34.1045 4.45
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.352055
2 34.132011
3 34.104485
4 33.503512
5 33.459680
6 32.755235
7 32.662716
8 32.250642
9 30.598017
10 30.579600
11 30.522648
12 30.514592
13 30.512956
14 30.383160
15 30.364317
16 30.278655
17 30.147288
18 30.072002
19 29.999189
20 29.983988
21 29.976325
22 29.976147
23 29.962794
24 29.833886
25 29.831666
26 29.803170
27 29.798142
28 29.672793
29 29.570752
30 29.570246
31 29.567406
32 29.549251
33 29.531248
34 29.466064
35 29.409084
36 29.304965
37 28.935857
38 28.817099
39 28.759526
40 28.736646
41 28.733464
42 28.719498
43 28.595046
44 28.513711
45 28.261434
46 28.200108
47 28.196062
48 27.975521
49 27.915231
50 27.897910
51 27.708565
52 27.623254
53 27.560298
54 27.501329
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #29 of 96
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #29 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.616 0.700 0.990 +25.13 4.46 0 2 34.13/ 34.13
2 1 0.618 0.510 0.028 +24.75 4.51 4 1 34.35/ 34.35
3 4 0.064 0.169 0.093 +24.74 4.33 9 2 33.50/ 33.50
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.129714 2
2 24.747961 1
3 24.735691 2
$$
SET #10 of 32 TRIAL #30 of 96
-----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4979
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6167 (4.47)
Highest Score (Z-score): 32.6529 (4.26)
Lowest Score (Z-score): -4.66963 (-4.09)
Finding symmetry equivalents...
Done
971 unique interpolated peaks in FTF
Storing points...
Done
971 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.639 0.544 0.891 32.6801 4.27
2 0.625 0.532 0.890 32.0745 4.13
3 0.064 0.994 0.353 31.8037 4.07
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.680125
2 32.074535
3 31.803740
4 31.772967
5 31.172792
6 31.120341
7 31.099659
8 31.035907
9 31.004806
10 30.747067
11 30.728875
12 30.497570
13 29.120964
14 28.997851
15 28.872185
16 28.442510
17 28.423275
18 28.389588
19 28.387727
20 28.354459
21 28.354456
22 28.110696
23 28.110626
24 28.110472
25 28.108888
26 27.974863
27 27.962461
28 27.917717
29 27.886209
30 27.823053
31 27.810209
32 27.807002
33 27.805327
34 27.682760
35 27.621295
36 27.605056
37 27.596368
38 27.563311
39 27.555665
40 27.442513
41 27.302733
42 27.296243
43 27.254977
44 27.223159
45 27.221068
46 27.208782
47 27.079420
48 26.896320
49 26.895225
50 26.886728
51 26.849618
52 26.845737
53 26.744965
54 26.707338
55 26.694480
56 26.675134
57 26.591577
58 26.577501
59 26.562088
60 26.552006
61 26.529929
62 26.507148
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #30 of 96
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #30 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.639 0.544 0.891 +24.74 4.27 0 2 32.68/ 32.68
2 8 0.730 0.587 0.760 +22.94 3.90 4 2 31.04/ 31.04
3 5 0.073 0.011 0.365 +22.71 3.93 13 3 31.17/ 31.80
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.738473 2
2 22.941731 2
3 22.707707 3
$$
SET #10 of 32 TRIAL #31 of 96
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7875
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4658 (4.68)
Highest Score (Z-score): 37.037 (5.04)
Lowest Score (Z-score): -6.13285 (-4.19)
Finding symmetry equivalents...
Done
1017 unique interpolated peaks in FTF
Storing points...
Done
1017 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.393 0.917 0.967 37.2035 5.08
2 0.392 0.916 0.967 37.1487 5.06
3 0.359 0.606 0.932 32.9615 4.17
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.203545
2 37.148684
3 32.961522
4 32.954875
5 32.930762
6 32.852670
7 32.435877
8 32.133677
9 32.128623
10 31.841113
11 31.829647
12 31.344122
13 31.329320
14 30.703382
15 30.623744
16 30.619810
17 30.357504
18 30.355439
19 30.274300
20 30.223584
21 30.208491
22 30.085739
23 30.008700
24 29.998959
25 29.834740
26 29.790966
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #31 of 96
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #31 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.393 0.917 0.967 +27.07 5.08 0 2 37.20/ 37.20
2 3 0.359 0.606 0.932 +23.88 4.17 6 3 32.96/ 32.96
3 5 0.926 0.703 0.835 +23.77 4.16 8 1 32.93/ 32.93
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.067107 2
2 23.882507 3
3 23.774903 1
$$
SET #10 of 32 TRIAL #32 of 96
-----------------------------
Search Euler = 275.7 92.4 145.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.352
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7274 (4.83)
Highest Score (Z-score): 33.9348 (4.39)
Lowest Score (Z-score): -6.59792 (-4.00)
Finding symmetry equivalents...
Done
1007 unique interpolated peaks in FTF
Storing points...
Done
1007 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.028 0.350 0.016 33.9513 4.40
2 0.027 0.349 0.016 33.9413 4.40
3 0.509 0.054 0.788 33.2170 4.25
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.951290
2 33.941263
3 33.217024
4 32.839789
5 31.736401
6 31.070028
7 31.062993
8 30.943744
9 30.910679
10 30.802604
11 30.778982
12 30.252289
13 29.711530
14 29.700422
15 29.595818
16 29.530483
17 29.522086
18 29.351936
19 29.258795
20 29.024920
21 28.710487
22 28.708432
23 28.656353
24 28.622880
25 28.610468
26 28.591507
27 28.274558
28 28.268975
29 28.106912
30 28.090116
31 28.083896
32 28.068391
33 28.026305
34 28.010827
35 28.000673
36 27.957047
37 27.952466
38 27.918348
39 27.889719
40 27.755956
41 27.737725
42 27.716537
43 27.715448
44 27.692833
45 27.687163
46 27.683631
47 27.675357
48 27.620779
49 27.610046
50 27.565764
51 27.493419
52 27.476898
53 27.454467
54 27.450699
55 27.366377
56 27.352435
57 27.344245
58 27.298661
59 27.265393
60 27.248263
61 27.188534
62 27.182806
63 27.134940
64 27.131341
65 27.129937
66 27.069636
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #32 of 96
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #32 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.027 0.349 0.016 +24.30 4.40 0 2 33.94/ 33.95
2 3 0.509 0.054 0.788 +23.38 4.25 10 2 33.22/ 33.22
3 5 0.334 0.918 0.007 +22.67 3.94 10 1 31.74/ 31.74
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.304056 2
2 23.382001 2
3 22.665252 1
$$
SET #10 of 32 TRIAL #33 of 96
-----------------------------
Search Euler = 207.7 8.6 192.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4245
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0932 (4.62)
Highest Score (Z-score): 33.1637 (4.35)
Lowest Score (Z-score): -6.50237 (-4.24)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.236 0.473 0.923 33.2993 4.38
2 0.026 0.263 0.960 32.7523 4.26
3 0.021 0.099 0.625 32.5828 4.22
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.299350
2 32.752332
3 32.582777
4 32.575381
5 32.485863
6 32.292923
7 32.291715
8 31.132065
9 30.007279
10 29.975680
11 29.959368
12 29.791616
13 29.580382
14 29.578169
15 29.468767
16 29.457691
17 29.205406
18 29.189214
19 29.138860
20 29.121618
21 29.118184
22 28.785640
23 28.769045
24 28.646573
25 28.514555
26 28.498325
27 28.489215
28 28.468435
29 28.413547
30 28.347236
31 28.332896
32 28.289445
33 28.270544
34 28.262730
35 28.232119
36 28.194702
37 28.133554
38 28.078547
39 28.041774
40 28.008689
41 28.006968
42 27.961197
43 27.650043
44 27.515685
45 27.437400
46 27.436765
47 27.388833
48 27.052080
49 27.037185
50 27.035102
51 27.035064
52 27.025508
53 27.013792
54 26.946983
55 26.915307
56 26.912554
57 26.864681
58 26.852113
59 26.830854
60 26.763434
61 26.752698
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #33 of 96
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #33 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.026 0.263 0.960 +24.81 4.26 0 2 32.75/ 32.75
2 1 0.236 0.473 0.923 +24.63 4.38 5 1 33.30/ 33.30
3 4 0.021 0.100 0.625 +24.23 4.22 9 2 32.58/ 32.58
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.807545 2
2 24.633052 1
3 24.227601 2
$$
SET #10 of 32 TRIAL #34 of 96
-----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1694
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9432 (4.57)
Highest Score (Z-score): 32.9338 (4.37)
Lowest Score (Z-score): -6.14351 (-4.17)
Finding symmetry equivalents...
Done
919 unique interpolated peaks in FTF
Storing points...
Done
919 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.717 0.938 0.932 33.0408 4.39
2 0.176 0.140 0.128 32.7548 4.33
3 0.423 0.864 0.972 31.9131 4.15
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.040810
2 32.754820
3 31.913075
4 31.578123
5 30.900960
6 30.836344
7 30.833857
8 30.739857
9 30.244993
10 30.230301
11 30.209431
12 29.613843
13 29.602940
14 29.458148
15 29.055686
16 28.466730
17 28.304434
18 28.295633
19 28.138624
20 28.039411
21 27.965565
22 27.956412
23 27.920161
24 27.833137
25 27.819063
26 27.708393
27 27.692330
28 27.680266
29 27.555593
30 27.493684
31 27.442590
32 27.259766
33 27.238788
34 27.184025
35 27.176934
36 27.168001
37 27.113840
38 27.111188
39 27.048657
40 27.008708
41 26.964776
42 26.886857
43 26.881053
44 26.866724
45 26.851177
46 26.850337
47 26.830544
48 26.828376
49 26.827000
50 26.823266
51 26.811008
52 26.748842
53 26.746322
54 26.704108
55 26.685906
56 26.653380
57 26.582509
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #34 of 96
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #34 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.717 0.938 0.932 +24.99 4.39 0 1 33.04/ 33.04
2 2 0.176 0.140 0.128 +24.05 4.33 9 1 32.75/ 32.75
3 3 0.423 0.864 0.972 +23.76 4.15 6 1 31.91/ 31.91
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.985195 1
2 24.054463 1
3 23.759995 1
$$
SET #10 of 32 TRIAL #35 of 96
-----------------------------
Search Euler = 44.3 163.9 284.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5904
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0745 (4.71)
Highest Score (Z-score): 34.5691 (4.56)
Lowest Score (Z-score): -8.83368 (-4.65)
Finding symmetry equivalents...
Done
1039 unique interpolated peaks in FTF
Storing points...
Done
1039 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.136 0.528 0.057 34.7502 4.60
2 0.219 0.880 0.466 34.3571 4.52
3 0.219 0.880 0.465 34.3451 4.52
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.750178
2 34.357117
3 34.345107
4 33.032284
5 32.999306
6 31.416350
7 31.383362
8 31.325547
9 30.573576
10 30.562560
11 30.232001
12 30.168673
13 30.134241
14 30.087449
15 30.071517
16 30.045708
17 30.043349
18 29.964505
19 29.958832
20 29.839867
21 29.829047
22 29.824537
23 29.795722
24 29.776399
25 29.752347
26 29.598917
27 29.529532
28 29.461494
29 29.438351
30 29.342006
31 29.221146
32 29.212409
33 29.004468
34 28.974078
35 28.963382
36 28.925255
37 28.739952
38 28.660525
39 28.646641
40 28.577426
41 28.568533
42 28.556967
43 28.415836
44 28.365022
45 28.243836
46 28.139657
47 28.125154
48 28.105262
49 28.048427
50 27.997284
51 27.850621
52 27.738020
53 27.731982
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #35 of 96
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #35 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.136 0.528 0.057 +25.68 4.60 0 1 34.75/ 34.75
2 2 0.219 0.880 0.466 +25.21 4.52 11 2 34.36/ 34.36
3 5 0.860 0.415 0.320 +24.54 4.23 10 2 33.00/ 33.03
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.676761 1
2 25.210058 2
3 24.539198 2
$$
SET #10 of 32 TRIAL #36 of 96
-----------------------------
Search Euler = 327.3 8.7 82.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9162
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3884 (4.68)
Highest Score (Z-score): 35.0002 (4.62)
Lowest Score (Z-score): -6.44341 (-4.24)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.850 0.146 0.631 35.1962 4.66
2 0.560 0.934 0.037 34.3561 4.48
3 0.559 0.934 0.037 34.3359 4.48
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.196230
2 34.356113
3 34.335860
4 33.318869
5 33.245484
6 32.059308
7 32.046391
8 31.899372
9 31.866648
10 31.846643
11 30.545579
12 30.535080
13 30.452590
14 30.316713
15 30.200405
16 29.976683
17 29.957543
18 29.654812
19 29.634645
20 29.533628
21 29.424143
22 29.389723
23 29.344843
24 29.308809
25 29.260205
26 29.077006
27 29.066680
28 29.038154
29 29.036346
30 29.013026
31 28.951691
32 28.830303
33 28.808444
34 28.787362
35 28.610578
36 28.551729
37 28.372320
38 28.359712
39 28.302584
40 28.201761
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #36 of 96
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #36 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.850 0.146 0.631 +26.56 4.66 0 1 35.20/ 35.20
2 2 0.560 0.934 0.037 +24.45 4.48 14 2 34.36/ 34.36
3 5 0.267 0.300 0.264 +23.51 4.24 14 2 33.25/ 33.32
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.557255 1
2 24.453843 2
3 23.513320 2
$$
SET #10 of 32 TRIAL #37 of 96
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6788
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.277 (5.08)
Highest Score (Z-score): 35.9707 (4.67)
Lowest Score (Z-score): -7.2051 (-3.84)
Finding symmetry equivalents...
Done
978 unique interpolated peaks in FTF
Storing points...
Done
978 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.045 0.631 0.853 36.1959 4.71
2 0.044 0.630 0.853 36.1864 4.71
3 0.042 0.063 0.024 35.9038 4.65
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.195896
2 36.186361
3 35.903775
4 32.633577
5 32.626902
6 31.310394
7 31.283381
8 31.217965
9 30.946084
10 30.900705
11 30.880030
12 30.724450
13 30.718309
14 30.617398
15 30.437603
16 30.254490
17 29.989365
18 29.983793
19 29.896506
20 29.889021
21 29.886360
22 29.877878
23 29.858991
24 29.837704
25 29.737790
26 29.663276
27 29.548585
28 29.490693
29 29.469406
30 29.425472
31 29.396188
32 29.303369
33 29.262214
34 29.203958
35 29.109437
36 29.018692
37 28.989824
38 28.977022
39 28.848810
40 28.841970
41 28.810911
42 28.797142
43 28.770842
44 28.685348
45 28.673070
46 28.647276
47 28.557913
48 28.542949
49 28.539545
50 28.495231
51 28.470895
52 28.433678
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #37 of 96
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #37 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.044 0.630 0.853 +25.92 4.71 0 2 36.19/ 36.20
2 3 0.042 0.063 0.024 +23.11 4.65 9 1 35.90/ 35.90
3 4 0.546 0.163 0.855 +21.68 4.01 10 2 32.63/ 32.63
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.916182 2
2 23.109068 1
3 21.680153 2
$$
SET #10 of 32 TRIAL #38 of 96
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6174
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9522 (4.71)
Highest Score (Z-score): 34.1511 (4.50)
Lowest Score (Z-score): -7.54006 (-4.35)
Finding symmetry equivalents...
Done
980 unique interpolated peaks in FTF
Storing points...
Done
980 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.557 0.935 0.040 34.3478 4.54
2 0.556 0.935 0.040 34.3453 4.54
3 0.842 0.145 0.630 32.8322 4.22
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.347849
2 34.345330
3 32.832168
4 32.348446
5 32.293415
6 32.154187
7 32.122967
8 32.080844
9 31.631358
10 31.065299
11 31.063641
12 30.620941
13 30.609065
14 30.607283
15 30.588999
16 30.549738
17 30.548910
18 30.547003
19 30.474073
20 30.403594
21 30.331970
22 30.165813
23 30.073137
24 29.924141
25 29.923662
26 29.915841
27 29.817536
28 29.777345
29 29.549508
30 29.538517
31 29.236111
32 29.171355
33 29.090222
34 29.069784
35 29.033508
36 28.950977
37 28.921290
38 28.921026
39 28.871280
40 28.851287
41 28.622316
42 28.460964
43 28.351632
44 28.264638
45 28.190611
46 28.094796
47 27.885795
48 27.837336
49 27.733971
50 27.523296
51 27.467992
52 27.434247
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #38 of 96
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #38 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.556 0.935 0.040 +24.83 4.54 0 2 34.35/ 34.35
2 3 0.842 0.145 0.630 +24.24 4.22 14 2 32.83/ 32.83
3 5 0.927 0.677 0.476 +24.10 4.11 15 1 32.29/ 32.29
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.829927 2
2 24.236038 2
3 24.096186 1
$$
SET #10 of 32 TRIAL #39 of 96
-----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9538
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9688 (4.69)
Highest Score (Z-score): 32.3132 (4.12)
Lowest Score (Z-score): -5.95 (-4.03)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.567 0.860 0.683 32.4640 4.15
2 0.566 0.858 0.683 32.4599 4.15
3 0.308 0.191 0.970 32.3933 4.14
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.464002
2 32.459866
3 32.393349
4 32.370244
5 31.893544
6 31.777886
7 31.395001
8 31.366832
9 31.175741
10 30.949119
11 30.551305
12 30.523991
13 30.475399
14 30.431534
15 30.114431
16 30.076487
17 29.979309
18 29.680835
19 29.512667
20 29.498891
21 29.249795
22 29.180946
23 28.886375
24 28.872425
25 28.793421
26 28.779522
27 28.750845
28 28.734934
29 28.646170
30 28.469953
31 28.396574
32 28.286170
33 28.286155
34 28.260175
35 28.255982
36 28.077657
37 28.066233
38 28.056748
39 27.996254
40 27.926613
41 27.889971
42 27.799004
43 27.792084
44 27.740408
45 27.739247
46 27.678864
47 27.653379
48 27.630441
49 27.578829
50 27.540169
51 27.528634
52 27.525305
53 27.491782
54 27.379237
55 27.379135
56 27.343242
57 27.227550
58 27.224205
59 27.050471
60 27.023314
61 27.017259
62 27.014972
63 26.961306
64 26.916398
65 26.913042
66 26.882036
67 26.863773
68 26.858613
69 26.718109
70 26.693156
71 26.676792
72 26.655540
73 26.638883
74 26.608711
75 26.466278
76 26.444048
77 26.411028
78 26.364896
79 26.345427
80 26.334276
81 26.305004
82 26.280275
83 26.255147
84 26.246218
85 26.244528
86 26.221861
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #39 of 96
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #39 of 96
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.308 0.191 0.970 +23.99 4.14 0 2 32.39/ 32.39
2 2 0.566 0.858 0.683 +23.88 4.15 13 3 32.46/ 32.46
3 8 0.745 0.308 0.684 +23.01 3.92 12 2 31.37/ 31.40
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.990602 2
2 23.876596 3
3 23.006151 2
$$
SET #10 of 32 TRIAL #40 of 96
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9056
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1484 (4.73)
Highest Score (Z-score): 37.161 (5.07)
Lowest Score (Z-score): -6.74984 (-4.20)
Finding symmetry equivalents...
Done
973 unique interpolated peaks in FTF
Storing points...
Done
973 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.400 0.934 0.968 37.3833 5.12
2 0.399 0.933 0.967 37.3631 5.12
3 0.365 0.608 0.932 35.1201 4.64
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.383339
2 37.363114
3 35.120112
4 35.104407
5 35.103105
6 35.081451
7 33.221287
8 33.216628
9 31.971681
10 31.955855
11 30.069064
12 30.067705
13 29.892582
14 29.887472
15 29.735279
16 29.731872
17 29.722738
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #40 of 96
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #40 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.399 0.933 0.967 +27.37 5.12 0 2 37.36/ 37.38
2 4 0.352 0.604 0.926 +25.92 4.64 6 4 35.10/ 35.12
3 8 0.919 0.695 0.823 +23.97 4.24 9 2 33.22/ 33.22
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.374745 2
2 25.918827 4
3 23.973527 2
$$
SET #10 of 32 TRIAL #41 of 96
-----------------------------
Search Euler = 60.1 176.1 284.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0423
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.042 (4.71)
Highest Score (Z-score): 34.5021 (4.56)
Lowest Score (Z-score): -9.93337 (-4.88)
Finding symmetry equivalents...
Done
994 unique interpolated peaks in FTF
Storing points...
Done
994 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.359 0.606 0.931 34.5263 4.56
2 0.915 0.702 0.827 34.5049 4.56
3 0.393 0.922 0.956 34.3794 4.53
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.526260
2 34.504857
3 34.379370
4 34.369730
5 33.988111
6 31.280901
7 31.255319
8 30.907691
9 30.862326
10 30.535914
11 30.375630
12 30.334375
13 30.187068
14 30.058065
15 29.936866
16 29.863252
17 29.832149
18 29.682840
19 29.560220
20 29.549554
21 29.362101
22 29.335605
23 29.165600
24 28.751554
25 28.745172
26 28.736772
27 28.717782
28 28.711945
29 28.705955
30 28.683572
31 28.643493
32 28.626407
33 28.517799
34 28.514062
35 28.485267
36 28.461218
37 28.436810
38 28.410238
39 28.321009
40 28.155774
41 28.020066
42 27.990625
43 27.965715
44 27.949144
45 27.894259
46 27.880308
47 27.864304
48 27.733188
49 27.709536
50 27.651835
51 27.636943
52 27.546120
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #41 of 96
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #41 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.359 0.606 0.931 +25.43 4.56 0 1 34.53/ 34.53
2 2 0.915 0.702 0.827 +25.39 4.56 11 2 34.50/ 34.50
3 3 0.393 0.922 0.956 +25.00 4.53 6 2 34.38/ 34.38
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.431820 1
2 25.394481 2
3 25.003239 2
$$
SET #10 of 32 TRIAL #42 of 96
-----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6976
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0009 (4.74)
Highest Score (Z-score): 33.2604 (4.28)
Lowest Score (Z-score): -8.83067 (-4.61)
Finding symmetry equivalents...
Done
1018 unique interpolated peaks in FTF
Storing points...
Done
1018 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.386 0.904 0.970 33.3849 4.30
2 0.386 0.903 0.969 33.3806 4.30
3 0.137 0.536 0.054 32.9308 4.21
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.384911
2 33.380645
3 32.930766
4 32.445474
5 32.433927
6 31.871086
7 31.567443
8 31.562387
9 31.548735
10 30.793813
11 30.774881
12 30.737703
13 30.719284
14 30.611968
15 30.580248
16 30.576484
17 30.473614
18 30.416011
19 30.321416
20 30.319711
21 30.270959
22 30.109981
23 30.081685
24 30.066406
25 30.038139
26 30.034440
27 29.982012
28 29.885616
29 29.838509
30 29.800652
31 29.734109
32 29.458200
33 29.212653
34 28.632114
35 28.477102
36 28.454437
37 28.452345
38 28.414785
39 28.394194
40 28.358361
41 28.356330
42 28.293164
43 28.205105
44 28.190407
45 28.125341
46 28.124375
47 28.123674
48 28.102407
49 28.091743
50 28.067000
51 28.051552
52 28.016044
53 27.980844
54 27.951806
55 27.921055
56 27.782112
57 27.709709
58 27.692748
59 27.662408
60 27.569880
61 27.504204
62 27.488256
63 27.479429
64 27.393537
65 27.379114
66 27.226381
67 27.207028
68 27.164106
69 27.162825
70 27.153701
71 27.118354
72 27.096971
73 26.991259
74 26.954147
75 26.878164
76 26.859021
77 26.854824
78 26.847866
79 26.838805
80 26.831271
81 26.823994
82 26.816417
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #42 of 96
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #42 of 96
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.386 0.903 0.969 +23.59 4.30 0 2 33.38/ 33.38
2 3 0.137 0.536 0.054 +23.41 4.21 8 1 32.93/ 32.93
3 6 0.928 0.709 0.834 +22.99 3.98 8 2 31.87/ 31.87
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.593629 2
2 23.412633 1
3 22.993129 2
$$
SET #10 of 32 TRIAL #43 of 96
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.53
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.62 (5.22)
Highest Score (Z-score): 34.9975 (4.48)
Lowest Score (Z-score): -10.7743 (-4.29)
Finding symmetry equivalents...
Done
956 unique interpolated peaks in FTF
Storing points...
Done
956 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.970 0.417 0.951 35.1302 4.51
2 0.981 0.424 0.957 34.6697 4.42
3 0.128 0.422 0.445 31.9811 3.90
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.130238
2 34.669750
3 31.981114
4 31.980658
5 31.947115
6 31.525441
7 31.486477
8 31.111994
9 31.075250
10 31.002372
11 30.423818
12 30.418154
13 30.324439
14 30.309416
15 30.300131
16 30.232800
17 30.116405
18 30.113140
19 29.931471
20 29.840596
21 29.832604
22 29.825183
23 29.760250
24 29.691696
25 29.682858
26 29.518745
27 29.489873
28 29.456456
29 29.441680
30 29.150833
31 28.845836
32 28.775652
33 28.708542
34 28.685567
35 28.599319
36 28.586911
37 28.580577
38 28.471202
39 28.350425
40 28.347626
41 28.224615
42 28.223474
43 28.221546
44 28.210888
45 28.186413
46 28.164768
47 28.075540
48 27.984921
49 27.981106
50 27.798377
51 27.650134
52 27.560173
53 27.540850
54 27.532820
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #43 of 96
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #43 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.970 0.417 0.951 +24.24 4.51 0 2 35.13/ 35.13
2 7 0.006 0.378 0.567 +21.77 3.81 10 2 31.49/ 31.53
3 5 0.646 0.866 0.541 +21.63 3.90 12 1 31.95/ 31.95
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.243610 2
2 21.765611 2
3 21.632832 1
$$
SET #10 of 32 TRIAL #44 of 96
-----------------------------
Search Euler = 94.5 64.6 126.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1852
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4009 (4.52)
Highest Score (Z-score): 38.1362 (5.47)
Lowest Score (Z-score): -5.97185 (-4.28)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 7 sites over 67.5% of top
7 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.059 0.166 0.092 38.4561 5.54
2 0.059 0.165 0.091 38.4405 5.53
3 0.621 0.700 0.982 36.1882 5.04
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.456135
2 38.440502
3 36.188222
4 35.366143
5 35.359082
6 31.088750
7 30.472310
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #44 of 96
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #44 of 96
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.059 0.166 0.092 +29.61 5.54 0 2 38.46/ 38.46
2 3 0.621 0.700 0.982 +27.80 5.04 9 1 36.19/ 36.19
3 5 0.133 0.152 0.962 +24.62 4.85 4 2 35.36/ 35.37
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.614935 2
2 27.799501 1
3 24.618238 2
$$
SET #10 of 32 TRIAL #45 of 96
-----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3835
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6478 (4.73)
Highest Score (Z-score): 34.4529 (4.61)
Lowest Score (Z-score): -6.66278 (-4.08)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.865 0.465 0.029 34.5292 4.63
2 0.864 0.465 0.028 34.4798 4.61
3 0.588 0.100 0.848 34.0910 4.53
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.529202
2 34.479781
3 34.091016
4 31.902949
5 31.132186
6 31.035125
7 30.739847
8 30.715707
9 30.226756
10 29.981087
11 29.939631
12 29.814156
13 29.558658
14 28.976085
15 28.730553
16 28.722832
17 28.703659
18 28.432934
19 28.408451
20 28.302179
21 28.232366
22 28.187113
23 28.015404
24 28.014180
25 28.009475
26 27.939606
27 27.900747
28 27.894518
29 27.804938
30 27.580673
31 27.562685
32 27.537696
33 27.506755
34 27.448837
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #45 of 96
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #45 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.588 0.100 0.848 +24.61 4.53 0 1 34.09/ 34.09
2 2 0.864 0.465 0.028 +24.61 4.61 7 2 34.48/ 34.53
3 6 0.373 0.245 0.912 +21.80 3.89 7 1 31.04/ 31.04
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.613716 1
2 24.613530 2
3 21.800951 1
$$
SET #10 of 32 TRIAL #46 of 96
-----------------------------
Search Euler = 73.4 164.9 301.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9282
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1314 (4.66)
Highest Score (Z-score): 38.938 (5.53)
Lowest Score (Z-score): -6.06022 (-4.12)
Finding symmetry equivalents...
Done
994 unique interpolated peaks in FTF
Storing points...
Done
994 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.395 0.922 0.962 39.1962 5.59
2 0.369 0.612 0.927 34.4727 4.58
3 0.919 0.702 0.836 33.7845 4.43
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.196155
2 34.472733
3 33.784472
4 31.950389
5 31.263626
6 30.964368
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #46 of 96
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #46 of 96
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.395 0.922 0.962 +29.15 5.59 0 1 39.20/ 39.20
2 2 0.369 0.612 0.927 +25.69 4.58 6 1 34.47/ 34.47
3 3 0.919 0.702 0.836 +24.49 4.43 9 1 33.78/ 33.78
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.150809 1
2 25.690898 1
3 24.491066 1
$$
SET #10 of 32 TRIAL #47 of 96
-----------------------------
Search Euler = 164.1 177.3 30.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8577
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5479 (4.74)
Highest Score (Z-score): 32.8413 (4.28)
Lowest Score (Z-score): -13.6558 (-5.52)
Finding symmetry equivalents...
Done
1005 unique interpolated peaks in FTF
Storing points...
Done
1005 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.911 0.703 0.824 33.0180 4.31
2 0.910 0.703 0.824 32.9720 4.30
3 0.214 0.614 0.571 31.8691 4.07
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.018024
2 32.972010
3 31.869130
4 31.331463
5 31.315217
6 31.203744
7 31.187836
8 31.073422
9 31.041693
10 30.984305
11 30.635333
12 30.513496
13 30.212418
14 30.181366
15 30.093551
16 30.090949
17 30.083616
18 29.849797
19 29.761872
20 29.062183
21 29.007627
22 28.981410
23 28.980273
24 28.970251
25 28.781265
26 28.741008
27 28.725647
28 28.708830
29 28.708804
30 28.601826
31 28.468396
32 28.410718
33 28.299887
34 28.195683
35 28.057306
36 28.040853
37 28.023466
38 27.939316
39 27.832852
40 27.794040
41 27.710525
42 27.622005
43 27.462195
44 27.451474
45 27.366733
46 27.311934
47 27.296523
48 27.294631
49 27.236961
50 27.218692
51 27.114314
52 27.112973
53 27.104547
54 27.101553
55 27.081742
56 27.071042
57 27.047187
58 26.875206
59 26.874363
60 26.815278
61 26.801127
62 26.781493
63 26.780654
64 26.774981
65 26.772702
66 26.718853
67 26.699288
68 26.604037
69 26.507397
70 26.468560
71 26.405099
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #47 of 96
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #47 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.910 0.703 0.824 +24.03 4.30 0 2 32.97/ 33.02
2 11 0.329 0.605 0.923 +23.16 3.81 10 2 30.64/ 30.64
3 3 0.214 0.614 0.571 +23.08 4.07 10 1 31.87/ 31.87
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.032985 2
2 23.160640 2
3 23.075908 1
$$
SET #10 of 32 TRIAL #48 of 96
-----------------------------
Search Euler = 76.4 114.5 322.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7336
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9858 (4.52)
Highest Score (Z-score): 30.4657 (3.87)
Lowest Score (Z-score): -7.68018 (-4.57)
Finding symmetry equivalents...
Done
976 unique interpolated peaks in FTF
Storing points...
Done
976 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.434 0.674 0.930 30.5644 3.89
2 0.603 0.846 0.775 30.0089 3.77
3 0.650 0.085 0.227 29.0652 3.56
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.564405
2 30.008917
3 29.065188
4 28.783007
5 28.777435
6 28.696609
7 28.675449
8 28.647275
9 28.541561
10 28.537410
11 28.486628
12 28.465780
13 28.425680
14 28.155364
15 28.118863
16 28.048255
17 27.892456
18 27.888568
19 27.797503
20 27.540237
21 27.528072
22 27.472771
23 27.304171
24 27.285204
25 27.231969
26 27.205344
27 27.103283
28 27.034271
29 26.833346
30 26.831411
31 26.818712
32 26.809920
33 26.775077
34 26.640504
35 26.597277
36 26.521687
37 26.517858
38 26.513255
39 26.501277
40 26.319730
41 26.318665
42 26.291637
43 26.268566
44 26.267177
45 26.252290
46 26.246768
47 26.243502
48 26.207162
49 26.197211
50 26.182536
51 26.170410
52 26.011048
53 25.999425
54 25.964825
55 25.930894
56 25.904510
57 25.902018
58 25.862615
59 25.855505
60 25.803326
61 25.793542
62 25.773293
63 25.769627
64 25.754944
65 25.672579
66 25.655369
67 25.630326
68 25.579996
69 25.559008
70 25.550004
71 25.522491
72 25.508757
73 25.498973
74 25.491260
75 25.488244
76 25.473852
77 25.470761
78 25.468083
79 25.461893
80 25.440722
81 25.418006
82 25.406897
83 25.400399
84 25.398784
85 25.370477
86 25.359305
87 25.346071
88 25.343689
89 25.331804
90 25.294198
91 25.292923
92 25.209789
93 25.209467
94 25.195941
95 25.195420
96 25.188930
97 25.187253
98 25.153927
99 25.125829
100 25.105733
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #48 of 96
0% 100%
|==| DONE
Top 109 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #48 of 96
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.434 0.674 0.930 +22.09 3.89 0 1 30.56/ 30.56
2 2 0.603 0.846 0.775 +21.62 3.77 6 1 30.01/ 30.01
3 3 0.650 0.085 0.227 +20.91 3.56 9 1 29.07/ 29.07
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.088561 1
2 21.623019 1
3 20.914796 1
$$
SET #10 of 32 TRIAL #49 of 96
-----------------------------
Search Euler = 61.1 111.8 327.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2207
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0002 (4.46)
Highest Score (Z-score): 30.3393 (3.88)
Lowest Score (Z-score): -6.30449 (-4.32)
Finding symmetry equivalents...
Done
939 unique interpolated peaks in FTF
Storing points...
Done
939 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 104 sites over 67.5% of top
104 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.066 0.008 0.361 30.3928 3.90
2 0.066 0.008 0.361 30.3307 3.88
3 0.344 0.370 0.101 29.7402 3.75
#SITES = 104: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.392784
2 30.330737
3 29.740162
4 29.442792
5 29.429130
6 29.127492
7 29.111213
8 28.612318
9 28.606312
10 28.515010
11 28.497254
12 28.476569
13 28.453726
14 28.229009
15 27.799973
16 27.769567
17 27.765529
18 27.715035
19 27.683884
20 27.682821
21 27.577031
22 27.280291
23 27.201424
24 27.191362
25 26.804478
26 26.794771
27 26.783725
28 26.759834
29 26.754596
30 26.752181
31 26.724244
32 26.651918
33 26.638867
34 26.637404
35 26.629948
36 26.624506
37 26.526445
38 26.523083
39 26.513784
40 26.508741
41 26.367365
42 26.304881
43 26.219644
44 26.189785
45 26.188951
46 26.188774
47 26.181210
48 26.171593
49 26.160081
50 26.026714
51 26.020116
52 25.982843
53 25.968649
54 25.964468
55 25.958410
56 25.936713
57 25.902205
58 25.843735
59 25.835964
60 25.751706
61 25.723585
62 25.718657
63 25.717098
64 25.678410
65 25.665198
66 25.641821
67 25.617946
68 25.584764
69 25.572504
70 25.563322
71 25.557898
72 25.534879
73 25.505859
74 25.492753
75 25.473952
76 25.460040
77 25.453036
78 25.411082
79 25.364037
80 25.348802
81 25.329159
82 25.292348
83 25.262285
84 25.248997
85 25.226762
86 25.187035
87 25.164278
88 25.103856
89 25.024495
90 25.020038
91 25.010283
92 24.998117
93 24.977324
94 24.950809
95 24.938538
96 24.937429
97 24.934337
98 24.928733
99 24.924606
100 24.895914
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #49 of 96
0% 100%
|==| DONE
Top 104 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #49 of 96
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.344 0.370 0.101 +21.61 3.75 0 1 29.74/ 29.74
2 2 0.066 0.008 0.361 +21.55 3.88 11 2 30.33/ 30.39
3 5 0.629 0.542 0.886 +21.49 3.68 9 2 29.43/ 29.44
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.613346 1
2 21.553949 2
3 21.492543 2
$$
SET #10 of 32 TRIAL #50 of 96
-----------------------------
Search Euler = 260.4 71.5 327.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2137
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0255 (4.53)
Highest Score (Z-score): 35.0319 (4.86)
Lowest Score (Z-score): -6.60279 (-4.33)
Finding symmetry equivalents...
Done
1143 unique interpolated peaks in FTF
Storing points...
Done
1143 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.124 0.895 0.025 35.1909 4.90
2 0.140 0.905 0.023 34.8033 4.81
3 0.150 0.916 0.031 34.5064 4.74
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.190886
2 34.803322
3 34.506361
4 34.130509
5 33.201602
6 30.207846
7 29.684862
8 29.218724
9 29.023022
10 29.007100
11 28.989132
12 28.985725
13 28.592480
14 28.583834
15 28.583113
16 28.468106
17 28.464185
18 28.341975
19 28.241954
20 28.210248
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #50 of 96
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #50 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.124 0.895 0.025 +26.13 4.90 0 3 35.19/ 35.19
2 4 0.098 0.874 0.015 +24.68 4.66 1 1 34.13/ 34.13
3 5 0.949 0.280 0.089 +24.61 4.46 10 1 33.20/ 33.20
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.133112 3
2 24.682198 1
3 24.609155 1
$$
SET #10 of 32 TRIAL #51 of 96
-----------------------------
Search Euler = 26.1 163.2 267.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6525
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.375 (4.74)
Highest Score (Z-score): 34.4266 (4.66)
Lowest Score (Z-score): -9.60218 (-4.64)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.137 0.526 0.056 34.5266 4.68
2 0.138 0.526 0.056 34.5231 4.68
3 0.215 0.879 0.466 33.8068 4.53
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.526642
2 34.523081
3 33.806836
4 33.784358
5 31.701529
6 31.574345
7 31.379516
8 31.363258
9 31.361608
10 31.333766
11 31.250764
12 31.226941
13 31.027602
14 30.748730
15 30.644362
16 30.243743
17 29.747586
18 29.735687
19 29.715618
20 29.514755
21 29.511102
22 29.339797
23 29.321685
24 29.151331
25 29.135171
26 29.084926
27 29.075814
28 28.992224
29 28.947874
30 28.925583
31 28.801506
32 28.555274
33 28.509655
34 28.483496
35 28.371422
36 28.310995
37 28.220584
38 28.169993
39 28.128770
40 27.860473
41 27.462293
42 27.366199
43 27.349485
44 27.340200
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #51 of 96
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #51 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.137 0.526 0.056 +25.30 4.68 0 2 34.53/ 34.53
2 4 0.215 0.879 0.466 +24.64 4.52 11 2 33.78/ 33.81
3 6 0.860 0.413 0.322 +23.01 4.05 10 1 31.57/ 31.57
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.299839 2
2 24.644502 2
3 23.014006 1
$$
SET #10 of 32 TRIAL #52 of 96
-----------------------------
Search Euler = 91.7 66.7 131.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4105
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7595 (4.62)
Highest Score (Z-score): 36.9188 (5.23)
Lowest Score (Z-score): -5.58249 (-3.97)
Finding symmetry equivalents...
Done
1071 unique interpolated peaks in FTF
Storing points...
Done
1071 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 9 sites over 67.5% of top
9 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.058 0.167 0.092 37.2528 5.31
2 0.620 0.700 0.986 36.5663 5.16
3 0.124 0.153 0.964 33.5601 4.51
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.252774
2 36.566287
3 33.560130
4 32.414563
5 30.213950
6 30.210782
7 30.131743
8 29.302671
9 29.297336
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #52 of 96
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #52 of 96
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.058 0.167 0.092 +28.29 5.31 0 1 37.25/ 37.25
2 2 0.620 0.700 0.986 +27.87 5.16 9 1 36.57/ 36.57
3 4 0.616 0.511 0.025 +22.91 4.26 11 1 32.41/ 32.41
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.288093 1
2 27.874133 1
3 22.914668 1
$$
SET #10 of 32 TRIAL #53 of 96
-----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1191
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1605 (4.60)
Highest Score (Z-score): 35.0916 (4.76)
Lowest Score (Z-score): -8.16048 (-4.63)
Finding symmetry equivalents...
Done
1133 unique interpolated peaks in FTF
Storing points...
Done
1133 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.588 0.101 0.842 35.2045 4.79
2 0.587 0.101 0.842 35.2002 4.79
3 0.868 0.476 0.036 34.9689 4.74
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.204529
2 35.200164
3 34.968886
4 34.965943
5 33.644803
6 33.610764
7 32.058011
8 30.690981
9 30.263468
10 29.998141
11 29.862461
12 29.838839
13 29.777700
14 29.714194
15 29.681512
16 29.666121
17 29.528540
18 29.012873
19 29.002341
20 28.935971
21 28.726054
22 28.713345
23 28.661351
24 28.651270
25 28.534710
26 28.513549
27 28.368772
28 28.197493
29 28.170962
30 28.158257
31 28.132369
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #53 of 96
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #53 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.587 0.101 0.842 +25.73 4.79 0 2 35.20/ 35.20
2 3 0.868 0.476 0.036 +24.49 4.74 7 2 34.97/ 34.97
3 5 0.382 0.488 0.038 +23.29 4.45 11 2 33.64/ 33.64
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.733204 2
2 24.486213 2
3 23.285069 2
$$
SET #10 of 32 TRIAL #54 of 96
-----------------------------
Search Euler = 58.8 106.4 336.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3798
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6728 (4.52)
Highest Score (Z-score): 31.8142 (4.23)
Lowest Score (Z-score): -5.74171 (-4.07)
Finding symmetry equivalents...
Done
884 unique interpolated peaks in FTF
Storing points...
Done
884 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.643 0.546 0.890 31.8687 4.25
2 0.643 0.546 0.890 31.8633 4.25
3 0.728 0.579 0.758 31.5775 4.18
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.868665
2 31.863290
3 31.577479
4 30.979689
5 30.667494
6 30.651002
7 29.980806
8 29.931557
9 29.131845
10 29.104108
11 28.746311
12 28.739853
13 28.393217
14 28.303209
15 28.222525
16 28.192662
17 27.935786
18 27.892972
19 27.876670
20 27.733023
21 27.542628
22 27.485546
23 27.480143
24 27.479432
25 27.250427
26 27.220583
27 27.182986
28 27.178805
29 27.171797
30 27.003910
31 26.985669
32 26.979352
33 26.760566
34 26.740568
35 26.714266
36 26.702975
37 26.687089
38 26.675362
39 26.662677
40 26.652543
41 26.645871
42 26.623037
43 26.605372
44 26.600604
45 26.560386
46 26.560251
47 26.556699
48 26.481200
49 26.469489
50 26.465753
51 26.458718
52 26.443650
53 26.353434
54 26.324777
55 26.261570
56 26.223883
57 26.222081
58 26.219272
59 26.209343
60 26.206880
61 26.166120
62 26.130008
63 26.118064
64 26.114920
65 26.113235
66 26.088110
67 26.059386
68 26.053158
69 26.028892
70 25.979990
71 25.825127
72 25.803861
73 25.781682
74 25.722450
75 25.697814
76 25.685660
77 25.683124
78 25.661642
79 25.658456
80 25.632609
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #54 of 96
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #54 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.643 0.546 0.890 +23.57 4.25 0 2 31.86/ 31.87
2 3 0.728 0.579 0.758 +23.34 4.18 4 1 31.58/ 31.58
3 6 0.786 0.108 0.645 +22.50 3.98 12 2 30.65/ 30.67
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.573181 2
2 23.342124 1
3 22.500975 2
$$
SET #10 of 32 TRIAL #55 of 96
-----------------------------
Search Euler = 273.7 66.4 140.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7469
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0991 (4.45)
Highest Score (Z-score): 30.3904 (3.89)
Lowest Score (Z-score): -6.44809 (-4.39)
Finding symmetry equivalents...
Done
1060 unique interpolated peaks in FTF
Storing points...
Done
1060 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 120 sites over 67.5% of top
120 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.688 0.842 0.126 30.4501 3.90
2 0.696 0.853 0.124 30.1183 3.82
3 0.564 0.623 0.986 29.6511 3.72
#SITES = 120: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.450086
2 30.118327
3 29.651069
4 29.356710
5 29.297643
6 29.292989
7 29.284496
8 29.230160
9 29.220201
10 29.058189
11 29.024106
12 28.992686
13 28.864350
14 28.847216
15 28.603157
16 28.547365
17 28.490231
18 28.385034
19 28.381374
20 28.372214
21 28.197151
22 28.190995
23 28.082420
24 28.074599
25 28.044031
26 28.017140
27 27.966238
28 27.928302
29 27.926045
30 27.905128
31 27.870892
32 27.859268
33 27.839741
34 27.538721
35 27.526433
36 27.499427
37 27.278723
38 27.250213
39 27.235797
40 27.233346
41 27.216502
42 27.204107
43 27.179709
44 27.037771
45 27.036531
46 27.009990
47 27.000183
48 26.987212
49 26.950859
50 26.926759
51 26.914390
52 26.895266
53 26.808000
54 26.755007
55 26.733723
56 26.614922
57 26.612329
58 26.607127
59 26.582664
60 26.561713
61 26.554633
62 26.538865
63 26.536224
64 26.515219
65 26.502404
66 26.468571
67 26.457271
68 26.308584
69 26.305848
70 26.304325
71 26.287644
72 26.274140
73 26.240376
74 26.201586
75 26.173074
76 26.149775
77 26.142735
78 26.074967
79 26.061126
80 26.053979
81 26.053470
82 26.053233
83 26.037918
84 26.019621
85 25.925940
86 25.891788
87 25.884719
88 25.843210
89 25.789495
90 25.769542
91 25.756951
92 25.743327
93 25.742348
94 25.711499
95 25.685756
96 25.639331
97 25.618547
98 25.463119
99 25.446929
100 25.353217
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #55 of 96
0% 100%
|==| DONE
Top 120 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #55 of 96
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 67 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.688 0.842 0.126 +21.60 3.90 0 2 30.45/ 30.45
2 5 0.231 0.917 0.534 +20.95 3.64 14 2 29.30/ 29.30
3 6 0.495 0.258 0.763 +20.85 3.64 12 1 29.29/ 29.29
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.598788 2
2 20.951775 2
3 20.853945 1
$$
SET #10 of 32 TRIAL #56 of 96
-----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7591
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4038 (5.00)
Highest Score (Z-score): 32.8126 (4.28)
Lowest Score (Z-score): -9.71529 (-4.23)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.467 0.253 0.078 32.9564 4.31
2 0.787 0.591 0.849 31.1441 3.95
3 0.787 0.590 0.849 31.1249 3.95
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.956392
2 31.144051
3 31.124897
4 30.845283
5 30.786068
6 30.288635
7 29.430691
8 29.035874
9 28.678321
10 28.629058
11 28.622933
12 28.607042
13 28.491007
14 28.387631
15 28.360153
16 28.168092
17 28.112858
18 27.921995
19 27.690345
20 27.568273
21 27.373510
22 27.365323
23 27.136525
24 27.076253
25 26.984177
26 26.909486
27 26.812748
28 26.788425
29 26.595300
30 26.590771
31 26.416500
32 26.373287
33 26.372021
34 26.059606
35 26.022543
36 26.019940
37 26.016020
38 25.969003
39 25.966737
40 25.962182
41 25.961627
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #56 of 96
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #56 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.467 0.253 0.078 +23.39 4.31 0 1 32.96/ 32.96
2 4 0.365 0.050 0.955 +21.09 3.89 4 1 30.85/ 30.85
3 6 0.797 0.122 0.861 +20.94 3.78 10 1 30.29/ 30.29
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.388789 1
2 21.089545 1
3 20.941856 1
$$
SET #10 of 32 TRIAL #57 of 96
-----------------------------
Search Euler = 296.6 4.1 103.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3452
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3763 (4.70)
Highest Score (Z-score): 33.9261 (4.59)
Lowest Score (Z-score): -7.40192 (-4.21)
Finding symmetry equivalents...
Done
975 unique interpolated peaks in FTF
Storing points...
Done
975 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.315 0.783 0.929 34.1257 4.63
2 0.317 0.784 0.930 34.0747 4.62
3 0.032 0.266 0.954 32.6595 4.32
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.125679
2 34.074709
3 32.659542
4 32.041834
5 31.994795
6 31.355658
7 31.348194
8 30.942888
9 30.783075
10 30.752804
11 30.223625
12 30.183768
13 30.121277
14 30.092578
15 29.689316
16 29.584884
17 29.291435
18 29.239925
19 29.188723
20 29.171365
21 29.154721
22 29.150411
23 29.149148
24 29.131286
25 29.039099
26 28.993246
27 28.595575
28 28.403826
29 28.402037
30 28.141459
31 27.943016
32 27.940817
33 27.839563
34 27.791449
35 27.763122
36 27.742681
37 27.668944
38 27.658343
39 27.524679
40 27.516975
41 27.318950
42 27.312010
43 27.309028
44 27.306226
45 27.270618
46 27.265184
47 27.132464
48 27.128432
49 27.127364
50 27.114552
51 27.067143
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #57 of 96
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #57 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.315 0.783 0.929 +25.61 4.63 0 2 34.13/ 34.13
2 3 0.032 0.266 0.954 +24.20 4.32 10 1 32.66/ 32.66
3 5 0.789 0.206 0.531 +23.06 4.17 13 2 31.99/ 32.04
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.609875 2
2 24.204496 1
3 23.061546 2
$$
SET #10 of 32 TRIAL #58 of 96
-----------------------------
Search Euler = 70.9 108.0 329.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6445
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8342 (4.51)
Highest Score (Z-score): 31.0206 (4.03)
Lowest Score (Z-score): -7.62431 (-4.53)
Finding symmetry equivalents...
Done
965 unique interpolated peaks in FTF
Storing points...
Done
965 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 101 sites over 67.5% of top
101 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.671 0.138 0.939 31.1752 4.07
2 0.667 0.134 0.938 31.1478 4.06
3 0.691 0.153 0.949 30.6490 3.95
#SITES = 101: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.175152
2 31.147752
3 30.648991
4 29.273041
5 28.857310
6 28.837155
7 28.502527
8 28.455930
9 27.892345
10 27.845594
11 27.632100
12 27.495288
13 27.409831
14 27.404823
15 27.301506
16 27.273299
17 27.209428
18 27.203243
19 26.982913
20 26.915599
21 26.912815
22 26.877268
23 26.741653
24 26.722362
25 26.716205
26 26.676536
27 26.676318
28 26.674484
29 26.657889
30 26.615751
31 26.527656
32 26.523055
33 26.358529
34 26.302199
35 26.261548
36 26.139651
37 26.131834
38 26.097540
39 26.095588
40 26.072041
41 26.061015
42 26.051448
43 26.046896
44 26.042705
45 26.037006
46 26.030372
47 26.026728
48 26.023247
49 25.991450
50 25.974795
51 25.953524
52 25.921700
53 25.915888
54 25.915886
55 25.904607
56 25.872981
57 25.865674
58 25.857164
59 25.855916
60 25.853577
61 25.847940
62 25.844959
63 25.834322
64 25.810060
65 25.806276
66 25.777370
67 25.774015
68 25.718723
69 25.714173
70 25.710792
71 25.708601
72 25.646148
73 25.644659
74 25.620866
75 25.607819
76 25.599299
77 25.599096
78 25.597073
79 25.564483
80 25.555665
81 25.525476
82 25.504852
83 25.464364
84 25.464153
85 25.449510
86 25.444614
87 25.438392
88 25.421942
89 25.414946
90 25.405576
91 25.376151
92 25.373399
93 25.370191
94 25.363600
95 25.347501
96 25.310434
97 25.252618
98 25.244839
99 25.234456
100 25.230275
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #58 of 96
0% 100%
|==| DONE
Top 101 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #58 of 96
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.671 0.138 0.939 +22.55 4.07 0 3 31.18/ 31.18
2 5 0.151 0.910 0.045 +20.82 3.55 10 2 28.86/ 28.86
3 4 0.239 0.307 0.072 +20.35 3.64 11 1 29.27/ 29.27
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.549916 3
2 20.824389 2
3 20.352769 1
$$
SET #10 of 32 TRIAL #59 of 96
-----------------------------
Search Euler = 84.0 171.3 300.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3979
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.342 (4.76)
Highest Score (Z-score): 36.5069 (5.08)
Lowest Score (Z-score): -8.31626 (-4.34)
Finding symmetry equivalents...
Done
996 unique interpolated peaks in FTF
Storing points...
Done
996 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.401 0.947 0.961 36.7179 5.13
2 0.401 0.947 0.961 36.7111 5.12
3 0.333 0.602 0.910 36.3846 5.06
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.717931
2 36.711137
3 36.384589
4 36.063751
5 35.327924
6 30.721371
7 30.495967
8 30.409800
9 30.165449
10 29.803741
11 29.453248
12 29.302519
13 29.132638
14 29.118893
15 28.981483
16 28.887960
17 28.857300
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #59 of 96
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #59 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.333 0.602 0.910 +28.06 5.06 0 3 36.38/ 36.38
2 2 0.401 0.947 0.961 +26.35 5.12 6 2 36.71/ 36.72
3 7 0.617 0.081 0.074 +22.37 3.82 9 1 30.50/ 30.50
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.056231 3
2 26.353791 2
3 22.366432 1
$$
SET #10 of 32 TRIAL #60 of 96
-----------------------------
Search Euler = 84.4 19.5 134.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7659
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0329 (4.78)
Highest Score (Z-score): 34.0814 (4.61)
Lowest Score (Z-score): -6.70444 (-3.92)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.600 0.099 0.845 34.2250 4.64
2 0.601 0.099 0.845 34.1947 4.64
3 0.383 0.252 0.919 32.1706 4.21
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.224967
2 34.194667
3 32.170640
4 30.647327
5 30.626305
6 30.407531
7 30.376081
8 30.171482
9 30.167433
10 30.121205
11 29.968141
12 29.963100
13 29.698274
14 29.687331
15 29.657175
16 29.592251
17 29.352692
18 29.343045
19 29.149160
20 29.032387
21 28.976785
22 28.933376
23 28.548583
24 28.445186
25 28.431254
26 28.230455
27 28.221835
28 27.815441
29 27.808667
30 27.566921
31 27.556685
32 27.382550
33 27.359501
34 27.121358
35 27.029180
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #60 of 96
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #60 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.600 0.099 0.845 +24.90 4.64 0 2 34.22/ 34.22
2 3 0.383 0.252 0.919 +22.99 4.21 7 1 32.17/ 32.17
3 8 0.372 0.935 0.040 +20.99 3.80 8 3 30.17/ 30.17
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.897037 2
2 22.994656 1
3 20.992861 3
$$
SET #10 of 32 TRIAL #61 of 96
-----------------------------
Search Euler = 91.0 40.4 141.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8202
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.878 (4.53)
Highest Score (Z-score): 35.5157 (4.99)
Lowest Score (Z-score): -8.93757 (-4.81)
Finding symmetry equivalents...
Done
1095 unique interpolated peaks in FTF
Storing points...
Done
1095 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.864 0.476 0.027 35.6948 5.03
2 0.575 0.091 0.825 35.5733 5.01
3 0.380 0.485 0.031 34.3373 4.73
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.694838
2 35.573338
3 34.337290
4 34.275250
5 32.102948
6 32.061229
7 30.318297
8 30.316094
9 30.222845
10 29.584172
11 29.219623
12 29.191276
13 29.191133
14 29.179603
15 29.058830
16 28.623198
17 28.602230
18 28.599426
19 28.586077
20 28.578286
21 28.482163
22 28.475251
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #61 of 96
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #61 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.575 0.091 0.825 +26.24 5.01 0 1 35.57/ 35.57
2 1 0.864 0.476 0.027 +26.11 5.03 8 1 35.69/ 35.69
3 3 0.380 0.485 0.031 +24.74 4.73 12 2 34.34/ 34.34
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.239236 1
2 26.107158 1
3 24.738164 2
$$
SET #10 of 32 TRIAL #62 of 96
-----------------------------
Search Euler = 145.6 2.6 255.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2378
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0845 (4.72)
Highest Score (Z-score): 33.4988 (4.54)
Lowest Score (Z-score): -8.32927 (-4.32)
Finding symmetry equivalents...
Done
983 unique interpolated peaks in FTF
Storing points...
Done
983 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.312 0.784 0.929 33.6055 4.56
2 0.314 0.785 0.930 33.5991 4.56
3 0.032 0.267 0.958 32.0116 4.22
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.605548
2 33.599064
3 32.011602
4 31.193946
5 30.874667
6 30.863040
7 30.053776
8 30.025787
9 29.828179
10 29.673046
11 29.443542
12 29.341160
13 29.334318
14 29.152721
15 29.136455
16 29.114333
17 29.098779
18 29.025843
19 28.720438
20 28.643095
21 28.434634
22 28.418087
23 28.406941
24 28.404911
25 28.392811
26 28.381387
27 28.356903
28 28.330967
29 28.269224
30 27.955900
31 27.946715
32 27.903147
33 27.884829
34 27.818464
35 27.808369
36 27.764170
37 27.606344
38 27.361029
39 27.356703
40 27.328797
41 27.189877
42 27.173631
43 27.044089
44 26.940961
45 26.872156
46 26.692805
47 26.676720
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #62 of 96
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #62 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.314 0.785 0.930 +25.48 4.56 0 2 33.60/ 33.61
2 3 0.032 0.267 0.958 +23.48 4.22 10 2 32.01/ 32.01
3 6 0.025 0.101 0.620 +22.12 3.98 13 2 30.86/ 30.87
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.481211 2
2 23.476089 2
3 22.116881 2
$$
SET #10 of 32 TRIAL #63 of 96
-----------------------------
Search Euler = 243.2 12.3 169.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0602
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5492 (4.52)
Highest Score (Z-score): 34.3662 (4.82)
Lowest Score (Z-score): -5.58012 (-4.01)
Finding symmetry equivalents...
Done
1056 unique interpolated peaks in FTF
Storing points...
Done
1056 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.556 0.939 0.041 34.4253 4.84
2 0.545 0.929 0.036 33.5757 4.65
3 0.251 0.471 0.911 33.5570 4.65
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.425326
2 33.575726
3 33.556957
4 31.972773
5 31.945997
6 29.471535
7 29.470703
8 29.224434
9 29.150705
10 29.104619
11 29.058227
12 29.030961
13 28.855458
14 28.762852
15 28.747981
16 28.661549
17 28.635784
18 28.585236
19 28.546072
20 28.541341
21 28.271324
22 28.229602
23 28.177990
24 28.043693
25 28.001753
26 27.814383
27 27.658284
28 27.644466
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #63 of 96
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #63 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.556 0.939 0.041 +25.35 4.84 0 2 34.43/ 34.43
2 3 0.251 0.471 0.911 +24.71 4.65 8 1 33.56/ 33.56
3 4 0.576 0.094 0.632 +23.89 4.30 12 2 31.97/ 31.97
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.350286 2
2 24.708144 1
3 23.890266 2
$$
SET #10 of 32 TRIAL #64 of 96
-----------------------------
Search Euler = 81.9 106.4 319.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5273
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8758 (4.41)
Highest Score (Z-score): 30.5118 (4.00)
Lowest Score (Z-score): -6.82233 (-4.47)
Finding symmetry equivalents...
Done
1000 unique interpolated peaks in FTF
Storing points...
Done
1000 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 105 sites over 67.5% of top
105 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.534 0.674 0.428 30.5211 4.00
2 0.111 0.992 0.164 30.4584 3.99
3 0.111 0.992 0.164 30.4492 3.99
#SITES = 105: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.521083
2 30.458420
3 30.449170
4 30.236503
5 29.976635
6 29.972781
7 29.960982
8 29.813569
9 29.625048
10 29.426870
11 29.268552
12 29.245269
13 29.109557
14 29.046160
15 29.025773
16 28.076618
17 28.034117
18 27.881265
19 27.833342
20 27.508283
21 27.460198
22 27.438023
23 27.431505
24 27.402579
25 27.369864
26 27.332286
27 27.305233
28 27.259808
29 27.224962
30 26.984031
31 26.977045
32 26.925305
33 26.898697
34 26.887123
35 26.872294
36 26.864876
37 26.825642
38 26.692975
39 26.534218
40 26.402730
41 26.393930
42 26.306790
43 26.287942
44 26.275948
45 26.238503
46 26.218493
47 26.168611
48 26.040607
49 25.840250
50 25.833567
51 25.818845
52 25.802665
53 25.740753
54 25.729881
55 25.679792
56 25.658464
57 25.642616
58 25.623239
59 25.620598
60 25.618010
61 25.547462
62 25.523983
63 25.458759
64 25.457580
65 25.412856
66 25.378130
67 25.367335
68 25.342160
69 25.327694
70 25.303559
71 25.296003
72 25.287508
73 25.265278
74 25.198596
75 25.195170
76 25.188453
77 25.179163
78 25.175959
79 25.122913
80 25.116836
81 25.106682
82 25.104118
83 25.101164
84 25.095932
85 25.091030
86 25.073545
87 25.069722
88 25.063067
89 25.061800
90 25.043913
91 25.033965
92 25.006058
93 25.004467
94 24.986589
95 24.971474
96 24.968091
97 24.962154
98 24.944419
99 24.922349
100 24.920003
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #64 of 96
0% 100%
|==| DONE
Top 105 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #64 of 96
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.827 0.669 0.423 +22.45 3.94 0 1 30.24/ 30.24
2 6 0.980 0.777 0.861 +22.15 3.88 11 1 29.97/ 29.97
3 8 0.431 0.682 0.921 +22.09 3.84 15 2 29.81/ 29.81
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.450114 1
2 22.152771 1
3 22.087553 2
$$
SET #10 of 32 TRIAL #65 of 96
-----------------------------
Search Euler = 82.8 38.8 143.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6146
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2211 (4.66)
Highest Score (Z-score): 36.684 (5.24)
Lowest Score (Z-score): -8.47409 (-4.44)
Finding symmetry equivalents...
Done
1140 unique interpolated peaks in FTF
Storing points...
Done
1140 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.861 0.473 0.025 36.8201 5.27
2 0.593 0.089 0.818 33.8379 4.63
3 0.906 0.665 0.721 32.1679 4.28
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.820128
2 33.837893
3 32.167949
4 30.815214
5 30.775519
6 30.693498
7 30.635719
8 30.280100
9 30.270933
10 30.192369
11 29.689793
12 29.422686
13 29.400301
14 29.317959
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #65 of 96
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #65 of 96
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.861 0.473 0.025 +27.86 5.27 0 1 36.82/ 36.82
2 2 0.593 0.089 0.818 +24.29 4.63 8 1 33.84/ 33.84
3 3 0.906 0.665 0.721 +23.12 4.28 10 1 32.17/ 32.17
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.855239 1
2 24.291478 1
3 23.115571 1
$$
SET #10 of 32 TRIAL #66 of 96
-----------------------------
Search Euler = 123.9 174.7 346.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8784
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2586 (4.70)
Highest Score (Z-score): 33.4808 (4.52)
Lowest Score (Z-score): -9.09522 (-4.54)
Finding symmetry equivalents...
Done
1060 unique interpolated peaks in FTF
Storing points...
Done
1060 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.388 0.921 0.947 33.5609 4.53
2 0.391 0.924 0.949 33.5251 4.53
3 0.343 0.605 0.920 33.2915 4.48
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.560936
2 33.525131
3 33.291518
4 32.993441
5 32.892066
6 32.617345
7 32.282776
8 32.238201
9 31.106756
10 31.008780
11 30.964547
12 30.687549
13 29.568695
14 29.192355
15 29.187987
16 28.718346
17 28.688266
18 28.634143
19 28.624981
20 28.425452
21 28.406750
22 28.385713
23 28.325233
24 28.186230
25 28.042878
26 28.015624
27 28.015081
28 28.008001
29 27.922493
30 27.783767
31 27.768017
32 27.665488
33 27.661318
34 27.606344
35 27.606087
36 27.464457
37 27.441153
38 27.376093
39 27.304957
40 27.299894
41 27.297788
42 27.293333
43 27.139196
44 27.135523
45 27.131114
46 27.100270
47 27.072006
48 27.060900
49 27.042451
50 27.027325
51 27.009288
52 27.001691
53 26.920095
54 26.891096
55 26.792688
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #66 of 96
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #66 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.343 0.605 0.920 +25.71 4.48 0 1 33.29/ 33.29
2 1 0.388 0.921 0.947 +24.40 4.53 6 5 33.56/ 33.56
3 5 0.363 0.606 0.929 +24.14 4.39 0 2 32.89/ 32.89
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.708578 1
2 24.395320 5
3 24.142497 2
$$
SET #10 of 32 TRIAL #67 of 96
-----------------------------
Search Euler = 75.0 112.8 328.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1588
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.443 (4.56)
Highest Score (Z-score): 30.4779 (3.95)
Lowest Score (Z-score): -9.59687 (-4.83)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.668 0.143 0.941 30.5765 3.97
2 0.668 0.143 0.941 30.5627 3.97
3 0.652 0.127 0.932 29.9455 3.84
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.576533
2 30.562698
3 29.945483
4 29.845722
5 28.913184
6 28.644108
7 28.305305
8 28.226933
9 28.185456
10 28.163719
11 28.098082
12 27.803922
13 27.699729
14 27.681870
15 27.668080
16 27.658356
17 27.600838
18 27.598857
19 27.533053
20 27.470394
21 27.425937
22 27.421806
23 27.362847
24 27.172810
25 27.163414
26 27.162190
27 27.143398
28 27.142686
29 27.100820
30 27.097148
31 27.052672
32 26.912900
33 26.888580
34 26.852980
35 26.836705
36 26.821409
37 26.708626
38 26.704250
39 26.698794
40 26.695981
41 26.693957
42 26.580544
43 26.372737
44 26.357585
45 26.348567
46 26.346098
47 26.343412
48 26.326640
49 26.264141
50 26.260946
51 26.247077
52 26.164237
53 26.121387
54 26.071397
55 26.057294
56 26.020397
57 26.002786
58 25.799701
59 25.794452
60 25.721379
61 25.721031
62 25.708394
63 25.674370
64 25.652891
65 25.581395
66 25.538693
67 25.531922
68 25.465328
69 25.409444
70 25.394349
71 25.258865
72 25.235363
73 25.212073
74 25.211824
75 25.125899
76 25.096731
77 25.056739
78 25.033227
79 24.999847
80 24.981484
81 24.976797
82 24.829152
83 24.779143
84 24.771783
85 24.766954
86 24.727490
87 24.696375
88 24.695932
89 24.690240
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #67 of 96
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #67 of 96
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.668 0.143 0.941 +21.78 3.97 0 4 30.56/ 30.58
2 17 0.470 0.483 0.955 +20.16 3.32 10 2 27.60/ 27.60
3 7 0.466 0.177 0.272 +20.02 3.48 10 1 28.31/ 28.31
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.775233 4
2 20.160534 2
3 20.018063 1
$$
SET #10 of 32 TRIAL #68 of 96
-----------------------------
Search Euler = 179.1 7.3 217.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2714
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0912 (4.66)
Highest Score (Z-score): 31.6359 (4.19)
Lowest Score (Z-score): -7.20837 (-4.14)
Finding symmetry equivalents...
Done
938 unique interpolated peaks in FTF
Storing points...
Done
938 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.025 0.264 0.960 31.8100 4.23
2 0.026 0.265 0.961 31.8100 4.23
3 0.778 0.978 0.915 31.7388 4.21
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.810027
2 31.809962
3 31.738753
4 31.429872
5 30.810439
6 30.801238
7 29.723065
8 29.672927
9 29.478867
10 29.333087
11 29.328919
12 29.303407
13 28.940811
14 28.633208
15 28.622482
16 28.621601
17 28.594065
18 28.523423
19 28.507154
20 28.339485
21 28.151230
22 28.098252
23 28.024057
24 27.971514
25 27.889126
26 27.829534
27 27.653379
28 27.544355
29 27.530777
30 27.522985
31 27.474892
32 27.431488
33 27.333040
34 27.315210
35 27.298233
36 27.146061
37 27.123821
38 27.068439
39 26.980836
40 26.797159
41 26.423760
42 26.362536
43 26.349180
44 26.305946
45 26.268968
46 26.178816
47 26.161047
48 26.131368
49 26.121623
50 26.092993
51 26.011586
52 26.006926
53 25.985203
54 25.949402
55 25.926340
56 25.888818
57 25.773489
58 25.747308
59 25.706435
60 25.696340
61 25.661993
62 25.615685
63 25.591345
64 25.580890
65 25.577504
66 25.573720
67 25.549459
68 25.529555
69 25.521887
70 25.414472
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #68 of 96
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #68 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.026 0.265 0.961 +23.38 4.23 0 2 31.81/ 31.81
2 3 0.778 0.978 0.915 +23.38 4.21 5 1 31.74/ 31.74
3 4 0.233 0.470 0.925 +22.76 4.15 5 1 31.43/ 31.43
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.379721 2
2 23.375231 1
3 22.758954 1
$$
SET #10 of 32 TRIAL #69 of 96
-----------------------------
Search Euler = 30.5 165.3 261.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4758
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1872 (4.71)
Highest Score (Z-score): 33.3213 (4.48)
Lowest Score (Z-score): -7.59372 (-4.20)
Finding symmetry equivalents...
Done
1079 unique interpolated peaks in FTF
Storing points...
Done
1079 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.394 0.913 0.976 33.4423 4.51
2 0.216 0.884 0.463 30.7095 3.93
3 0.134 0.540 0.058 30.5946 3.91
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.442291
2 30.709526
3 30.594607
4 30.583307
5 30.583300
6 30.567437
7 30.501235
8 30.280169
9 30.213671
10 30.157020
11 30.000239
12 29.857530
13 29.835224
14 29.730141
15 29.728905
16 29.470975
17 29.457909
18 29.422769
19 29.387103
20 29.376490
21 29.376058
22 29.363891
23 29.346570
24 29.134753
25 29.113311
26 28.986409
27 28.978501
28 28.863391
29 28.794210
30 28.749982
31 28.706239
32 28.664446
33 28.642563
34 28.622024
35 28.614476
36 28.538284
37 28.442059
38 28.437927
39 28.315097
40 28.033761
41 27.864489
42 27.828967
43 27.813851
44 27.777651
45 27.746405
46 27.734700
47 27.653078
48 27.638407
49 27.606037
50 27.347343
51 27.328665
52 27.270945
53 27.254231
54 27.095089
55 26.882472
56 26.831672
57 26.826295
58 26.795781
59 26.732834
60 26.728257
61 26.693129
62 26.681315
63 26.664358
64 26.631080
65 26.590886
66 26.583078
67 26.561354
68 26.553013
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #69 of 96
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #69 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.394 0.913 0.976 +23.51 4.51 0 1 33.44/ 33.44
2 7 0.865 0.422 0.321 +21.62 3.89 12 1 30.50/ 30.50
3 6 0.133 0.539 0.058 +21.33 3.90 8 3 30.57/ 30.59
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.514754 1
2 21.623212 1
3 21.333741 3
$$
SET #10 of 32 TRIAL #70 of 96
-----------------------------
Search Euler = 236.1 89.9 354.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5491
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0679 (4.66)
Highest Score (Z-score): 32.3671 (4.36)
Lowest Score (Z-score): -10.0534 (-4.75)
Finding symmetry equivalents...
Done
852 unique interpolated peaks in FTF
Storing points...
Done
852 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.902 0.951 0.883 32.6027 4.41
2 0.462 0.316 0.958 32.0219 4.28
3 0.422 0.101 0.486 30.6680 3.99
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.602685
2 32.021899
3 30.668040
4 30.649064
5 30.009056
6 29.789973
7 29.783738
8 29.769049
9 29.652292
10 29.275673
11 29.211918
12 29.147152
13 29.120243
14 29.084541
15 29.056884
16 29.025089
17 29.003769
18 28.830521
19 28.602320
20 28.221617
21 28.186155
22 27.872845
23 27.494712
24 27.430325
25 27.401200
26 26.970614
27 26.954115
28 26.953654
29 26.930718
30 26.461499
31 26.461165
32 26.447887
33 26.383015
34 26.219801
35 26.198727
36 26.058771
37 26.053556
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #70 of 96
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #70 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.902 0.951 0.883 +24.42 4.41 0 1 32.60/ 32.60
2 2 0.462 0.316 0.958 +22.71 4.28 10 1 32.02/ 32.02
3 6 0.355 0.924 0.883 +21.53 3.80 10 4 29.79/ 29.79
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.417161 1
2 22.712351 1
3 21.525606 4
$$
SET #10 of 32 TRIAL #71 of 96
-----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7918
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5853 (4.97)
Highest Score (Z-score): 36.1499 (4.95)
Lowest Score (Z-score): -7.53714 (-3.85)
Finding symmetry equivalents...
Done
982 unique interpolated peaks in FTF
Storing points...
Done
982 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.041 0.629 0.862 36.3884 4.99
2 0.048 0.067 0.019 35.4769 4.81
3 0.049 0.067 0.019 35.4652 4.81
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.388359
2 35.476913
3 35.465205
4 30.973849
5 30.964193
6 30.750927
7 30.744771
8 29.699930
9 29.346594
10 28.878883
11 28.747746
12 28.741399
13 28.648115
14 28.631475
15 28.548993
16 28.522637
17 28.471360
18 28.465404
19 28.461606
20 28.438444
21 28.423765
22 28.392246
23 28.389760
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #71 of 96
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #71 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.041 0.629 0.862 +27.15 4.99 0 1 36.39/ 36.39
2 3 0.049 0.067 0.019 +23.46 4.81 9 2 35.47/ 35.48
3 6 0.478 0.645 0.359 +20.66 3.86 15 2 30.75/ 30.75
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.154823 1
2 23.461233 2
3 20.656098 2
$$
SET #10 of 32 TRIAL #72 of 96
-----------------------------
Search Euler = 100.9 118.7 141.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3149
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9564 (4.62)
Highest Score (Z-score): 34.6539 (4.91)
Lowest Score (Z-score): -4.3814 (-3.54)
Finding symmetry equivalents...
Done
1019 unique interpolated peaks in FTF
Storing points...
Done
1019 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.527 0.849 0.689 34.8119 4.95
2 0.799 0.239 0.922 33.1264 4.58
3 0.799 0.240 0.922 33.0881 4.57
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.811881
2 33.126358
3 33.088093
4 31.674284
5 31.633992
6 30.719003
7 30.685250
8 30.399619
9 30.397242
10 30.257235
11 30.250052
12 30.180588
13 30.159089
14 29.095593
15 29.078363
16 28.968259
17 28.468175
18 28.462310
19 28.461397
20 28.361950
21 28.196924
22 28.100306
23 28.097812
24 27.993248
25 27.975867
26 27.953692
27 27.792714
28 27.754937
29 27.711620
30 27.611875
31 27.605816
32 27.402910
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #72 of 96
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #72 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.527 0.849 0.689 +25.81 4.95 0 1 34.81/ 34.81
2 2 0.799 0.239 0.922 +23.99 4.58 8 2 33.13/ 33.13
3 4 0.800 0.471 0.006 +22.78 4.27 12 2 31.67/ 31.67
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.814670 1
2 23.993914 2
3 22.779254 2
$$
SET #10 of 32 TRIAL #73 of 96
-----------------------------
Search Euler = 240.6 85.6 356.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8182
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7531 (4.48)
Highest Score (Z-score): 36.1115 (5.22)
Lowest Score (Z-score): -7.15002 (-4.45)
Finding symmetry equivalents...
Done
863 unique interpolated peaks in FTF
Storing points...
Done
863 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.893 0.926 0.888 36.1437 5.22
2 0.358 0.919 0.893 31.2010 4.12
3 0.357 0.918 0.893 31.1865 4.12
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.143689
2 31.200979
3 31.186493
4 30.970401
5 30.938489
6 30.441588
7 30.437591
8 30.372279
9 30.369266
10 29.773665
11 29.481444
12 29.459441
13 29.219799
14 29.182304
15 28.936009
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #73 of 96
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #73 of 96
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.893 0.926 0.888 +28.44 5.22 0 1 36.14/ 36.14
2 2 0.358 0.919 0.893 +23.06 4.12 10 2 31.20/ 31.20
3 10 0.381 0.937 0.903 +21.73 3.80 10 1 29.77/ 29.77
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.435150 1
2 23.060731 2
3 21.725244 1
$$
SET #10 of 32 TRIAL #74 of 96
-----------------------------
Search Euler = 96.8 166.4 322.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6607
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0757 (4.68)
Highest Score (Z-score): 36.7709 (5.27)
Lowest Score (Z-score): -10.2095 (-4.76)
Finding symmetry equivalents...
Done
970 unique interpolated peaks in FTF
Storing points...
Done
970 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.397 0.927 0.959 36.8086 5.28
2 0.407 0.939 0.967 35.7751 5.06
3 0.913 0.704 0.831 33.0382 4.47
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.808552
2 35.775136
3 33.038239
4 32.985812
5 32.655898
6 32.104912
7 31.019056
8 31.007362
9 31.001418
10 30.690507
11 30.498705
12 30.262089
13 30.142693
14 29.739632
15 29.583049
16 29.107293
17 29.098497
18 29.078298
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #74 of 96
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #74 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.397 0.927 0.959 +27.11 5.28 0 2 36.81/ 36.81
2 6 0.355 0.606 0.917 +24.30 4.28 6 2 32.10/ 32.66
3 3 0.913 0.704 0.831 +23.93 4.47 9 2 33.04/ 33.04
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.109832 2
2 24.295702 2
3 23.928355 2
$$
SET #10 of 32 TRIAL #75 of 96
-----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8794
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4095 (5.17)
Highest Score (Z-score): 31.6248 (4.11)
Lowest Score (Z-score): -11.834 (-4.31)
Finding symmetry equivalents...
Done
922 unique interpolated peaks in FTF
Storing points...
Done
922 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 99 sites over 67.5% of top
99 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.131 0.427 0.444 31.7768 4.14
2 0.986 0.427 0.950 31.4379 4.07
3 0.991 0.430 0.950 31.3581 4.06
#SITES = 99: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.776765
2 31.437856
3 31.358132
4 31.200382
5 30.613443
6 30.472163
7 30.428232
8 30.209648
9 29.491652
10 29.470458
11 28.946005
12 28.937824
13 28.930864
14 28.928589
15 28.912169
16 28.743650
17 28.568844
18 28.564077
19 28.497267
20 28.408399
21 28.327104
22 28.293657
23 28.130779
24 28.080757
25 28.023314
26 27.435785
27 27.338835
28 27.202911
29 27.116317
30 27.111395
31 27.053331
32 27.045659
33 27.039579
34 26.978270
35 26.954838
36 26.939641
37 26.902627
38 26.796256
39 26.790635
40 26.779221
41 26.758835
42 26.751344
43 26.733567
44 26.674278
45 26.664685
46 26.643069
47 26.622452
48 26.616316
49 26.592575
50 26.509335
51 26.483634
52 26.450531
53 26.428342
54 26.424815
55 26.408164
56 26.393204
57 26.359213
58 26.306578
59 26.275551
60 26.269768
61 26.212802
62 26.206120
63 26.174556
64 26.151249
65 26.059783
66 26.053942
67 25.978070
68 25.930744
69 25.921298
70 25.919352
71 25.817963
72 25.519551
73 25.515483
74 25.509654
75 25.491872
76 25.479589
77 25.459533
78 25.456267
79 25.419348
80 25.410854
81 25.396663
82 25.388982
83 25.371023
84 25.325338
85 25.313909
86 25.226252
87 25.116281
88 25.113141
89 24.989619
90 24.988060
91 24.982105
92 24.979812
93 24.979287
94 24.973247
95 24.940236
96 24.928496
97 24.857515
98 24.841774
99 24.840567
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #75 of 96
0% 100%
|==| DONE
Top 99 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #75 of 96
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.131 0.427 0.444 +20.71 4.14 0 1 31.78/ 31.78
2 5 0.959 0.407 0.949 +20.64 3.91 13 5 30.61/ 31.44
3 6 0.609 0.973 0.855 +20.39 3.88 13 2 30.47/ 30.47
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.711036 1
2 20.637366 5
3 20.387149 2
$$
SET #10 of 32 TRIAL #76 of 96
-----------------------------
Search Euler = 235.8 87.0 359.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3353
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7895 (4.66)
Highest Score (Z-score): 33.5583 (4.67)
Lowest Score (Z-score): -9.22118 (-4.51)
Finding symmetry equivalents...
Done
861 unique interpolated peaks in FTF
Storing points...
Done
861 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.899 0.942 0.883 33.7354 4.71
2 0.899 0.942 0.883 33.7320 4.71
3 0.428 0.106 0.486 33.0006 4.55
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.735352
2 33.732037
3 33.000619
4 32.967346
5 32.435464
6 30.527679
7 30.507615
8 30.096950
9 29.683317
10 29.632558
11 28.808414
12 28.506523
13 28.506396
14 28.444967
15 28.432632
16 28.250880
17 28.247966
18 28.163296
19 28.097571
20 27.997910
21 27.902936
22 27.755845
23 27.667449
24 27.540103
25 27.514991
26 27.482489
27 27.232611
28 27.171931
29 27.139264
30 27.124501
31 27.033456
32 26.871425
33 26.871240
34 26.762434
35 26.697125
36 26.692652
37 26.682091
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #76 of 96
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #76 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.899 0.942 0.883 +25.66 4.71 0 2 33.74/ 33.74
2 4 0.429 0.107 0.486 +23.08 4.54 16 3 32.97/ 33.00
3 7 0.186 0.264 0.941 +21.71 4.01 6 2 30.51/ 30.53
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.659814 2
2 23.081936 3
3 21.706811 2
$$
SET #10 of 32 TRIAL #77 of 96
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2607
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8029 (5.21)
Highest Score (Z-score): 34.5708 (4.56)
Lowest Score (Z-score): -10.7787 (-4.14)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.970 0.416 0.952 34.8148 4.61
2 0.970 0.415 0.951 34.7638 4.60
3 0.651 0.854 0.534 31.9986 4.07
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.814846
2 34.763832
3 31.998571
4 31.981387
5 31.350461
6 30.688135
7 30.631554
8 30.447238
9 30.362266
10 30.301153
11 30.268756
12 29.528150
13 29.516170
14 29.415492
15 29.406577
16 29.309312
17 29.203974
18 28.776639
19 28.770282
20 28.625975
21 28.056832
22 27.912867
23 27.776577
24 27.736158
25 27.715237
26 27.625995
27 27.609325
28 27.449113
29 27.437028
30 27.416186
31 27.404216
32 27.294073
33 27.265452
34 27.263843
35 27.208449
36 27.196578
37 27.148124
38 27.107446
39 27.054180
40 27.024639
41 27.024234
42 27.021909
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #77 of 96
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #77 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.970 0.415 0.951 +24.24 4.60 0 2 34.76/ 34.81
2 4 0.651 0.854 0.533 +22.24 4.07 13 2 31.98/ 32.00
3 9 0.009 0.368 0.565 +20.59 3.76 10 1 30.36/ 30.36
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.240855 2
2 22.242234 2
3 20.593887 1
$$
SET #10 of 32 TRIAL #78 of 96
-----------------------------
Search Euler = 43.0 171.8 260.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3087
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8066 (4.77)
Highest Score (Z-score): 35.8102 (5.03)
Lowest Score (Z-score): -9.54481 (-4.47)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.403 0.946 0.968 35.9212 5.05
2 0.342 0.603 0.917 35.0993 4.88
3 0.342 0.603 0.917 35.0722 4.87
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.921186
2 35.099289
3 35.072222
4 34.352197
5 33.869294
6 33.271017
7 32.063366
8 31.621184
9 29.863456
10 29.859246
11 29.821250
12 29.110705
13 29.102838
14 29.028867
15 28.527860
16 28.527507
17 28.236807
18 28.226261
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #78 of 96
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #78 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.342 0.603 0.917 +26.11 4.87 0 3 35.07/ 35.10
2 1 0.403 0.946 0.968 +25.57 5.05 6 1 35.92/ 35.92
3 4 0.371 0.619 0.932 +24.57 4.72 1 2 34.35/ 34.35
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.107004 3
2 25.566140 1
3 24.568364 2
$$
SET #10 of 32 TRIAL #79 of 96
-----------------------------
Search Euler = 229.7 176.2 100.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4971
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3444 (4.78)
Highest Score (Z-score): 31.3073 (4.18)
Lowest Score (Z-score): -16.0975 (-5.74)
Finding symmetry equivalents...
Done
974 unique interpolated peaks in FTF
Storing points...
Done
974 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.571 0.153 0.909 31.3270 4.18
2 0.917 0.719 0.819 30.9256 4.10
3 0.116 0.313 0.568 30.3942 3.99
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.327028
2 30.925597
3 30.394169
4 30.345193
5 29.870757
6 29.100654
7 29.090416
8 28.700973
9 28.653949
10 28.586305
11 28.548941
12 28.348454
13 28.214220
14 28.188538
15 28.184547
16 28.158920
17 28.012538
18 27.949816
19 27.850232
20 27.826628
21 27.807170
22 27.778434
23 27.725970
24 27.236997
25 27.152616
26 27.144285
27 27.071484
28 27.061957
29 27.023934
30 26.982046
31 26.902756
32 26.897714
33 26.828008
34 26.528974
35 26.344580
36 26.236136
37 26.197975
38 26.159413
39 26.155945
40 26.028926
41 25.994745
42 25.911648
43 25.889475
44 25.886098
45 25.861336
46 25.860738
47 25.853997
48 25.720620
49 25.684597
50 25.684394
51 25.683948
52 25.640278
53 25.637928
54 25.615509
55 25.546586
56 25.540742
57 25.525856
58 25.447605
59 25.444133
60 25.296934
61 25.274871
62 25.258364
63 25.095032
64 25.081888
65 25.014229
66 24.999060
67 24.979431
68 24.971917
69 24.964002
70 24.954434
71 24.936712
72 24.926162
73 24.912029
74 24.902303
75 24.872507
76 24.870335
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #79 of 96
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #79 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.571 0.153 0.909 +22.56 4.18 0 1 31.33/ 31.33
2 2 0.917 0.719 0.819 +22.48 4.10 11 1 30.93/ 30.93
3 5 0.105 0.310 0.559 +21.44 3.88 15 3 29.87/ 30.39
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.562480 1
2 22.481151 1
3 21.443795 3
$$
SET #10 of 32 TRIAL #80 of 96
-----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1522
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7517 (5.15)
Highest Score (Z-score): 33.6296 (4.44)
Lowest Score (Z-score): -9.98776 (-4.03)
Finding symmetry equivalents...
Done
919 unique interpolated peaks in FTF
Storing points...
Done
919 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.029 0.051 0.023 33.7328 4.46
2 0.028 0.051 0.023 33.7161 4.46
3 0.046 0.628 0.843 33.4099 4.40
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.732751
2 33.716127
3 33.409916
4 31.858373
5 31.848658
6 31.460186
7 30.638832
8 30.597098
9 30.526525
10 30.501526
11 30.007220
12 29.830587
13 29.813705
14 29.483054
15 29.301699
16 29.162913
17 29.136489
18 28.500061
19 28.402111
20 28.314223
21 28.295245
22 27.880619
23 27.593135
24 27.537205
25 27.514692
26 27.479303
27 27.442310
28 27.433104
29 27.429790
30 27.153653
31 27.102083
32 27.093415
33 27.083437
34 27.012983
35 26.930624
36 26.853278
37 26.729566
38 26.634877
39 26.518758
40 26.463492
41 26.369236
42 26.358398
43 26.351378
44 26.349771
45 26.342668
46 26.269730
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #80 of 96
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #80 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.046 0.628 0.843 +22.85 4.40 0 1 33.41/ 33.41
2 5 0.504 0.651 0.338 +21.38 4.09 15 3 31.85/ 31.86
3 8 0.536 0.013 0.776 +20.77 3.85 10 2 30.60/ 30.64
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.848125 1
2 21.377841 3
3 20.768137 2
$$
SET #10 of 32 TRIAL #81 of 96
-----------------------------
Search Euler = 103.1 167.1 323.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.606
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8933 (4.70)
Highest Score (Z-score): 35.9229 (5.12)
Lowest Score (Z-score): -11.6527 (-5.01)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.402 0.940 0.960 36.0078 5.14
2 0.401 0.939 0.960 35.9943 5.13
3 0.363 0.613 0.922 32.6571 4.42
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.007757
2 35.994313
3 32.657088
4 32.647411
5 32.625569
6 32.580360
7 32.557022
8 31.005314
9 30.657939
10 30.475913
11 30.141959
12 30.136877
13 30.126236
14 30.119986
15 28.901386
16 28.877298
17 28.286914
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #81 of 96
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #81 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.401 0.939 0.960 +25.90 5.13 0 2 35.99/ 36.01
2 6 0.340 0.607 0.912 +24.74 4.41 6 5 32.58/ 32.66
3 12 0.195 0.595 0.369 +21.38 3.89 14 2 30.14/ 30.14
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.898957 2
2 24.742005 5
3 21.381300 2
$$
SET #10 of 32 TRIAL #82 of 96
-----------------------------
Search Euler = 83.2 103.5 315.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3032
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4433 (4.45)
Highest Score (Z-score): 33.3653 (4.70)
Lowest Score (Z-score): -7.73137 (-4.54)
Finding symmetry equivalents...
Done
1008 unique interpolated peaks in FTF
Storing points...
Done
1008 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.535 0.176 0.048 33.4772 4.73
2 0.535 0.177 0.048 33.4625 4.73
3 0.829 0.673 0.423 30.0256 3.95
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.477183
2 33.462532
3 30.025594
4 29.688489
5 29.312074
6 29.310964
7 29.163767
8 29.153861
9 29.029382
10 29.017474
11 28.975742
12 28.866512
13 28.846735
14 28.838111
15 28.836770
16 28.834206
17 28.686267
18 28.626142
19 28.609290
20 28.572085
21 28.564096
22 28.415440
23 28.336941
24 28.246500
25 28.234518
26 28.223732
27 28.167309
28 28.097499
29 27.607569
30 27.516335
31 27.493447
32 27.098989
33 26.992506
34 26.725050
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #82 of 96
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #82 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.535 0.177 0.048 +24.90 4.73 0 2 33.46/ 33.48
2 3 0.829 0.673 0.423 +21.83 3.95 11 1 30.03/ 30.03
3 15 0.989 0.791 0.868 +21.04 3.69 10 2 28.84/ 28.87
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.896742 2
2 21.827589 1
3 21.036480 2
$$
SET #10 of 32 TRIAL #83 of 96
-----------------------------
Search Euler = 246.6 81.3 349.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2321
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1812 (4.58)
Highest Score (Z-score): 31.6037 (4.24)
Lowest Score (Z-score): -6.88339 (-4.16)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.997 0.565 0.022 31.7257 4.27
2 0.998 0.565 0.022 31.7214 4.27
3 0.679 0.187 0.970 31.6301 4.25
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.725717
2 31.721419
3 31.630135
4 31.562345
5 31.272835
6 30.156926
7 30.148295
8 30.045420
9 30.042004
10 29.989481
11 29.963997
12 29.574768
13 29.425000
14 29.414608
15 29.046041
16 28.692235
17 28.195977
18 28.176552
19 27.972279
20 27.955842
21 27.833746
22 27.593171
23 27.499490
24 27.173977
25 27.161822
26 27.151017
27 27.121157
28 27.112851
29 27.101150
30 27.075140
31 26.900359
32 26.787193
33 26.757905
34 26.745879
35 26.742990
36 26.644259
37 26.549097
38 26.482699
39 26.481391
40 26.407227
41 26.214557
42 26.076638
43 26.068378
44 26.065523
45 26.060644
46 26.047682
47 26.047632
48 26.039673
49 25.946495
50 25.933513
51 25.914538
52 25.874148
53 25.756636
54 25.747340
55 25.454902
56 25.426441
57 25.419924
58 25.404910
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #83 of 96
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #83 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.897 0.926 0.898 +23.64 4.23 0 1 31.56/ 31.56
2 1 0.997 0.565 0.022 +22.80 4.27 10 2 31.73/ 31.73
3 3 0.679 0.187 0.970 +22.71 4.25 9 2 31.63/ 31.63
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.639974 1
2 22.802736 2
3 22.708644 2
$$
SET #10 of 32 TRIAL #84 of 96
-----------------------------
Search Euler = 317.0 177.1 190.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6471
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0992 (4.83)
Highest Score (Z-score): 32.0485 (4.34)
Lowest Score (Z-score): -15.6707 (-5.54)
Finding symmetry equivalents...
Done
913 unique interpolated peaks in FTF
Storing points...
Done
913 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.922 0.719 0.825 32.1299 4.35
2 0.922 0.720 0.825 32.1143 4.35
3 0.125 0.311 0.577 30.8276 4.09
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.129928
2 32.114289
3 30.827587
4 28.995536
5 28.991370
6 28.624861
7 28.590493
8 28.444834
9 28.432017
10 28.410438
11 28.402937
12 28.400526
13 28.121624
14 28.112296
15 27.855031
16 27.849327
17 27.539625
18 27.486035
19 27.369648
20 27.351382
21 27.282528
22 27.263787
23 27.099357
24 27.085260
25 27.061114
26 27.004443
27 26.928523
28 26.906861
29 26.712647
30 26.563604
31 26.424909
32 26.419117
33 26.333358
34 26.146164
35 26.109410
36 26.102437
37 26.025029
38 25.906780
39 25.906359
40 25.880021
41 25.863795
42 25.847880
43 25.790587
44 25.783480
45 25.696311
46 25.681500
47 25.591927
48 25.344271
49 25.332113
50 25.317731
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #84 of 96
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #84 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.922 0.720 0.825 +23.62 4.35 0 2 32.11/ 32.13
2 3 0.125 0.311 0.577 +20.90 4.09 12 1 30.83/ 30.83
3 9 0.901 0.431 0.339 +19.46 3.59 13 2 28.43/ 28.43
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.616867 2
2 20.901453 1
3 19.462502 2
$$
SET #10 of 32 TRIAL #85 of 96
-----------------------------
Search Euler = 245.4 84.2 354.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4956
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4323 (4.49)
Highest Score (Z-score): 34.5272 (4.92)
Lowest Score (Z-score): -6.32769 (-4.18)
Finding symmetry equivalents...
Done
900 unique interpolated peaks in FTF
Storing points...
Done
900 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.890 0.921 0.891 34.7826 4.97
2 0.352 0.910 0.902 30.5348 4.03
3 0.351 0.909 0.902 30.5092 4.02
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.782564
2 30.534810
3 30.509194
4 30.390727
5 29.994816
6 29.834398
7 29.814881
8 29.796846
9 29.525844
10 29.411350
11 29.397581
12 29.128998
13 29.064451
14 28.719131
15 28.493767
16 28.477484
17 28.297943
18 28.165897
19 28.014277
20 28.010046
21 27.756864
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #85 of 96
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #85 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.890 0.921 0.891 +26.97 4.97 0 1 34.78/ 34.78
2 4 0.980 0.561 0.009 +22.65 4.00 10 1 30.39/ 30.39
3 2 0.352 0.910 0.902 +21.85 4.03 10 4 30.53/ 30.53
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.972948 1
2 22.652681 1
3 21.851348 4
$$
SET #10 of 32 TRIAL #86 of 96
-----------------------------
Search Euler = 96.0 73.2 123.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3325
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9528 (4.55)
Highest Score (Z-score): 34.6003 (4.98)
Lowest Score (Z-score): -5.78491 (-3.90)
Finding symmetry equivalents...
Done
970 unique interpolated peaks in FTF
Storing points...
Done
970 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.067 0.164 0.091 34.7484 5.01
2 0.067 0.164 0.091 34.6992 5.00
3 0.145 0.131 0.958 30.7939 4.14
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.748366
2 34.699171
3 30.793898
4 30.526952
5 29.958179
6 28.585946
7 28.191615
8 28.187697
9 28.176332
10 28.100265
11 27.792048
12 27.645804
13 27.499365
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #86 of 96
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #86 of 96
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.067 0.164 0.091 +26.50 5.00 0 2 34.70/ 34.75
2 4 0.158 0.140 0.960 +21.61 4.08 4 3 30.53/ 30.79
3 9 0.365 0.400 0.046 +20.12 3.57 6 1 28.18/ 28.18
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.501940 2
2 21.611145 3
3 20.123608 1
$$
SET #10 of 32 TRIAL #87 of 96
-----------------------------
Search Euler = 56.0 113.0 337.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9773
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3245 (4.58)
Highest Score (Z-score): 31.1055 (4.32)
Lowest Score (Z-score): -9.02478 (-4.45)
Finding symmetry equivalents...
Done
961 unique interpolated peaks in FTF
Storing points...
Done
961 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.718 0.935 0.934 31.2726 4.36
2 0.425 0.856 0.959 31.0661 4.31
3 0.175 0.139 0.124 30.3907 4.17
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.272565
2 31.066090
3 30.390722
4 30.380160
5 29.865647
6 29.810461
7 29.346323
8 29.283033
9 29.256351
10 29.247620
11 29.019325
12 28.988126
13 28.296465
14 28.258461
15 28.254762
16 28.010430
17 27.988502
18 27.986648
19 27.101723
20 27.092803
21 26.896712
22 26.876788
23 26.420058
24 26.414285
25 26.259090
26 26.221552
27 25.996187
28 25.890923
29 25.831971
30 25.824836
31 25.816938
32 25.752960
33 25.733751
34 25.728067
35 25.715910
36 25.705735
37 25.693093
38 25.654739
39 25.590516
40 25.400347
41 25.396449
42 25.391111
43 25.278694
44 25.256270
45 25.205581
46 25.197363
47 25.159024
48 25.128600
49 25.047282
50 25.044562
51 25.022763
52 24.993309
53 24.929673
54 24.928055
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #87 of 96
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #87 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.718 0.935 0.934 +23.21 4.36 0 1 31.27/ 31.27
2 2 0.425 0.856 0.959 +22.26 4.31 6 1 31.07/ 31.07
3 5 0.626 0.529 0.892 +22.23 4.05 8 3 29.87/ 29.87
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.207345 1
2 22.256148 1
3 22.233538 3
$$
SET #10 of 32 TRIAL #88 of 96
-----------------------------
Search Euler = 66.0 111.2 326.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1655
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9775 (4.46)
Highest Score (Z-score): 28.3244 (3.67)
Lowest Score (Z-score): -9.4661 (-4.81)
Finding symmetry equivalents...
Done
1014 unique interpolated peaks in FTF
Storing points...
Done
1014 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 142 sites over 67.5% of top
142 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.291 0.126 0.042 28.4319 3.69
2 0.156 0.909 0.052 28.1202 3.62
3 0.246 0.312 0.075 27.9340 3.58
#SITES = 142: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 28.431932
2 28.120189
3 27.934014
4 27.924064
5 27.442484
6 27.411833
7 27.411519
8 27.393162
9 27.379227
10 27.374551
11 27.239145
12 27.233827
13 27.158258
14 27.117810
15 27.034671
16 26.891123
17 26.706838
18 26.661145
19 26.478198
20 26.374731
21 26.352709
22 26.215204
23 26.176553
24 26.027554
25 26.017225
26 25.898770
27 25.707337
28 25.689853
29 25.689664
30 25.573742
31 25.539716
32 25.537536
33 25.529992
34 25.528434
35 25.521302
36 25.504521
37 25.494346
38 25.492536
39 25.484914
40 25.482550
41 25.458578
42 25.435775
43 25.430470
44 25.406996
45 25.375811
46 25.363307
47 25.331370
48 25.311408
49 25.253104
50 25.250800
51 25.152218
52 25.124888
53 24.994920
54 24.986231
55 24.982085
56 24.948798
57 24.938722
58 24.925740
59 24.899440
60 24.895668
61 24.889138
62 24.839316
63 24.786601
64 24.777480
65 24.734621
66 24.729051
67 24.700449
68 24.687070
69 24.658776
70 24.617333
71 24.503057
72 24.444930
73 24.433062
74 24.432426
75 24.405296
76 24.403148
77 24.312184
78 24.308759
79 24.304484
80 24.303856
81 24.216417
82 24.207310
83 24.190093
84 24.188207
85 24.178645
86 24.177909
87 24.174764
88 24.171982
89 24.163911
90 24.160775
91 24.142283
92 24.099287
93 24.089154
94 24.085220
95 24.081079
96 24.070755
97 24.064272
98 24.032730
99 24.025710
100 24.006679
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #88 of 96
0% 100%
|==| DONE
Top 142 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #88 of 96
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 80 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.156 0.909 0.052 +19.93 3.62 0 1 28.12/ 28.12
2 9 0.494 0.748 0.933 +19.37 3.45 10 3 27.38/ 27.38
3 3 0.246 0.312 0.075 +19.31 3.58 8 3 27.93/ 27.93
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 19.931271 1
2 19.368601 3
3 19.313427 3
$$
SET #10 of 32 TRIAL #89 of 96
-----------------------------
Search Euler = 19.5 160.7 271.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1842
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9014 (4.63)
Highest Score (Z-score): 33.4373 (4.66)
Lowest Score (Z-score): -9.91729 (-4.72)
Finding symmetry equivalents...
Done
1137 unique interpolated peaks in FTF
Storing points...
Done
1137 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.125 0.996 0.562 33.5293 4.68
2 0.126 0.997 0.562 33.5203 4.67
3 0.660 0.271 0.010 30.7061 4.06
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.529347
2 33.520275
3 30.706076
4 29.967961
5 29.966750
6 29.624534
7 29.582687
8 29.430292
9 29.258867
10 29.224624
11 28.511111
12 28.492475
13 28.489292
14 28.476231
15 28.469698
16 28.291790
17 28.275007
18 28.249516
19 28.123099
20 28.077562
21 28.028216
22 28.023543
23 27.970977
24 27.898722
25 27.518316
26 27.450277
27 27.213054
28 26.968560
29 26.944323
30 26.749770
31 26.689235
32 26.644831
33 26.571741
34 26.541387
35 26.522221
36 26.501477
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #89 of 96
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #89 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.125 0.996 0.562 +24.33 4.68 0 2 33.53/ 33.53
2 3 0.660 0.271 0.010 +21.30 4.06 14 1 30.71/ 30.71
3 4 0.798 0.704 0.377 +21.16 3.91 7 3 29.97/ 29.97
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.333082 2
2 21.297980 1
3 21.157457 3
$$
SET #10 of 32 TRIAL #90 of 96
-----------------------------
Search Euler = 10.5 161.1 252.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6927
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3021 (4.70)
Highest Score (Z-score): 31.7778 (4.36)
Lowest Score (Z-score): -9.23184 (-4.37)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.216 0.878 0.467 31.9522 4.40
2 0.216 0.878 0.467 31.9174 4.39
3 0.141 0.526 0.052 30.5714 4.10
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.952200
2 31.917374
3 30.571409
4 30.508559
5 30.346405
6 29.607041
7 29.572079
8 29.123828
9 29.108327
10 28.841189
11 28.803778
12 28.036348
13 28.023015
14 27.918183
15 27.916406
16 27.874227
17 27.775991
18 27.769089
19 27.728494
20 27.541857
21 27.493607
22 27.355069
23 27.218676
24 26.982184
25 26.971744
26 26.878645
27 26.791691
28 26.478979
29 26.418644
30 26.406011
31 26.405708
32 26.391492
33 26.304160
34 26.258122
35 26.078080
36 26.071873
37 25.969389
38 25.957767
39 25.957549
40 25.813192
41 25.765725
42 25.692601
43 25.682610
44 25.480248
45 25.472789
46 25.299158
47 25.288381
48 25.245690
49 25.244123
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #90 of 96
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #90 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.216 0.878 0.467 +23.07 4.39 0 2 31.92/ 31.95
2 5 0.107 0.999 0.557 +22.30 4.06 5 1 30.35/ 30.35
3 4 0.615 0.044 0.559 +22.04 4.09 7 1 30.51/ 30.51
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.074057 2
2 22.296876 1
3 22.035058 1
$$
SET #10 of 32 TRIAL #91 of 96
-----------------------------
Search Euler = 267.4 78.6 304.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3749
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6387 (4.68)
Highest Score (Z-score): 32.5144 (4.46)
Lowest Score (Z-score): -8.37561 (-4.28)
Finding symmetry equivalents...
Done
963 unique interpolated peaks in FTF
Storing points...
Done
963 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.319 0.108 0.032 32.5616 4.47
2 0.328 0.110 0.039 32.2786 4.41
3 0.102 0.862 0.014 30.6883 4.07
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.561636
2 32.278590
3 30.688290
4 30.277033
5 29.754857
6 29.726686
7 28.770405
8 28.760959
9 28.719100
10 28.684693
11 28.666564
12 28.405592
13 28.147899
14 28.128513
15 27.937757
16 27.851414
17 27.846782
18 27.801554
19 27.775613
20 27.502066
21 27.463274
22 27.449971
23 27.426442
24 27.409039
25 27.404227
26 27.389284
27 27.215584
28 27.214461
29 27.078027
30 27.077260
31 26.975951
32 26.899619
33 26.805545
34 26.803346
35 26.798063
36 26.718553
37 26.654086
38 26.456959
39 26.435111
40 26.417984
41 26.401010
42 26.370455
43 26.215506
44 26.190289
45 26.176428
46 26.157229
47 26.151777
48 26.021786
49 26.016207
50 26.003967
51 25.993030
52 25.992839
53 25.971029
54 25.926061
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #91 of 96
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #91 of 96
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.319 0.108 0.032 +23.74 4.47 0 2 32.56/ 32.56
2 3 0.102 0.862 0.014 +21.49 4.07 5 2 30.69/ 30.69
3 6 0.525 0.964 0.908 +20.92 3.87 7 2 29.73/ 29.75
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.743798 2
2 21.487280 2
3 20.921827 2
$$
SET #10 of 32 TRIAL #92 of 96
-----------------------------
Search Euler = 54.1 107.2 337.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9105
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.235 (4.58)
Highest Score (Z-score): 30.6174 (4.24)
Lowest Score (Z-score): -10.1148 (-4.67)
Finding symmetry equivalents...
Done
936 unique interpolated peaks in FTF
Storing points...
Done
936 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.724 0.933 0.939 30.6729 4.25
2 0.719 0.579 0.761 29.8989 4.08
3 0.720 0.579 0.761 29.8914 4.08
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.672906
2 29.898891
3 29.891409
4 29.423447
5 29.392216
6 29.194091
7 29.178768
8 28.527067
9 28.140402
10 28.053412
11 28.047775
12 28.033401
13 28.033361
14 27.367556
15 27.365476
16 27.352867
17 27.335353
18 27.333021
19 27.280205
20 26.898117
21 26.880542
22 26.694033
23 26.685330
24 26.674172
25 26.030105
26 26.025934
27 26.013415
28 25.747921
29 25.718449
30 25.712236
31 25.710805
32 25.700304
33 25.626169
34 25.620653
35 25.575543
36 25.491750
37 25.467048
38 25.427099
39 25.361300
40 25.332652
41 25.325706
42 25.288373
43 25.266303
44 25.257896
45 25.224115
46 25.182317
47 24.950472
48 24.920500
49 24.862852
50 24.839798
51 24.801066
52 24.798265
53 24.745759
54 24.724827
55 24.708245
56 24.682111
57 24.676692
58 24.673475
59 24.665696
60 24.651038
61 24.619752
62 24.619079
63 24.613575
64 24.566194
65 24.565712
66 24.440224
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #92 of 96
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #92 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.724 0.933 0.939 +22.27 4.25 0 1 30.67/ 30.67
2 3 0.720 0.579 0.761 +21.35 4.08 8 3 29.89/ 29.90
3 5 0.433 0.859 0.959 +20.74 3.97 6 1 29.39/ 29.39
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.267542 1
2 21.348093 3
3 20.744412 1
$$
SET #10 of 32 TRIAL #93 of 96
-----------------------------
Search Euler = 268.8 109.9 119.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6001
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7777 (5.02)
Highest Score (Z-score): 32.1842 (4.26)
Lowest Score (Z-score): -10.4333 (-4.22)
Finding symmetry equivalents...
Done
909 unique interpolated peaks in FTF
Storing points...
Done
909 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.031 0.058 0.013 32.2000 4.26
2 0.031 0.058 0.013 32.1946 4.26
3 0.031 0.618 0.853 31.5069 4.13
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.200023
2 32.194591
3 31.506926
4 30.881507
5 30.440307
6 30.023886
7 29.946887
8 29.936432
9 29.528578
10 29.422196
11 29.123976
12 28.475750
13 27.822325
14 27.591150
15 27.408511
16 27.385977
17 27.248664
18 27.246607
19 27.056832
20 27.031109
21 26.940051
22 26.910295
23 26.904506
24 26.902385
25 26.861657
26 26.855918
27 26.750388
28 26.686997
29 26.476260
30 26.462415
31 26.357717
32 26.356680
33 26.345893
34 26.324733
35 26.320067
36 26.317054
37 26.172564
38 26.145583
39 26.135339
40 26.029336
41 26.019415
42 26.014991
43 25.994841
44 25.949509
45 25.937008
46 25.933874
47 25.916805
48 25.881128
49 25.846129
50 25.776893
51 25.748647
52 25.671065
53 25.597652
54 25.555228
55 25.516123
56 25.515703
57 25.488881
58 25.474650
59 25.457209
60 25.444364
61 25.428714
62 25.426968
63 25.421720
64 25.413327
65 25.397335
66 25.395718
67 25.363691
68 25.348965
69 25.336524
70 25.334358
71 25.306943
72 25.264106
73 25.263200
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #93 of 96
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #93 of 96
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.031 0.618 0.853 +21.91 4.13 0 1 31.51/ 31.51
2 4 0.529 0.146 0.900 +21.58 4.00 10 1 30.88/ 30.88
3 6 0.527 0.010 0.780 +20.39 3.83 10 1 30.02/ 30.02
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.909979 1
2 21.583074 1
3 20.392747 1
$$
SET #10 of 32 TRIAL #94 of 96
-----------------------------
Search Euler = 249.8 82.3 342.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9437
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4989 (4.64)
Highest Score (Z-score): 32.4698 (4.52)
Lowest Score (Z-score): -6.28557 (-3.84)
Finding symmetry equivalents...
Done
1028 unique interpolated peaks in FTF
Storing points...
Done
1028 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.003 0.563 0.029 32.6219 4.56
2 0.002 0.563 0.029 32.6105 4.55
3 0.681 0.200 0.983 32.5644 4.54
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.621944
2 32.610485
3 32.564427
4 32.556357
5 30.461290
6 30.337664
7 29.138877
8 29.133838
9 28.696606
10 28.523819
11 28.516114
12 28.228451
13 28.200438
14 28.005589
15 27.980115
16 27.500316
17 27.493665
18 27.438633
19 27.135707
20 26.804892
21 26.804576
22 26.771048
23 26.768469
24 26.760472
25 26.687392
26 26.641218
27 26.570829
28 26.556026
29 26.549414
30 26.542335
31 26.531567
32 26.529200
33 26.505693
34 26.360001
35 26.003653
36 25.931756
37 25.780530
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #94 of 96
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #94 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.680 0.199 0.982 +23.55 4.54 0 2 32.56/ 32.56
2 2 0.002 0.563 0.029 +23.16 4.55 7 2 32.61/ 32.62
3 5 0.216 0.428 0.286 +21.41 4.09 11 1 30.46/ 30.46
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.553075 2
2 23.156230 2
3 21.414944 1
$$
SET #10 of 32 TRIAL #95 of 96
-----------------------------
Search Euler = 242.5 80.3 357.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5846
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1809 (4.50)
Highest Score (Z-score): 33.5774 (4.76)
Lowest Score (Z-score): -5.8087 (-4.00)
Finding symmetry equivalents...
Done
838 unique interpolated peaks in FTF
Storing points...
Done
838 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.895 0.929 0.893 33.7079 4.79
2 0.896 0.930 0.893 33.6414 4.77
3 0.984 0.567 0.010 29.7707 3.91
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.707882
2 33.641428
3 29.770733
4 29.468436
5 29.438915
6 29.322939
7 29.295725
8 29.064879
9 29.063498
10 28.993858
11 28.745139
12 28.662464
13 28.655223
14 28.546602
15 28.531401
16 28.271092
17 28.255363
18 28.243998
19 28.229995
20 28.179494
21 28.175178
22 28.164084
23 28.119780
24 28.101032
25 27.966926
26 27.936230
27 27.754221
28 27.588362
29 27.539533
30 27.531468
31 27.403858
32 27.346374
33 27.147494
34 27.025630
35 26.917160
36 26.863500
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #95 of 96
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #95 of 96
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.895 0.929 0.893 +25.75 4.79 0 2 33.71/ 33.71
2 3 0.984 0.567 0.010 +22.00 3.91 10 1 29.77/ 29.77
3 5 0.406 0.960 0.790 +21.13 3.84 11 2 29.44/ 29.47
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.751005 2
2 22.004187 1
3 21.133737 2
$$
SET #10 of 32 TRIAL #96 of 96
-----------------------------
Search Euler = 264.7 65.3 327.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.3 66.9 320.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.5582
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7929
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0097 (4.72)
Highest Score (Z-score): 34.0771 (4.88)
Lowest Score (Z-score): -9.18686 (-4.28)
Finding symmetry equivalents...
Done
1097 unique interpolated peaks in FTF
Storing points...
Done
1097 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.081 0.860 0.019 34.1394 4.90
2 0.080 0.860 0.019 34.1188 4.89
3 0.097 0.875 0.022 33.6864 4.80
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.139398
2 34.118755
3 33.686427
4 32.437719
5 32.247409
6 32.064526
7 31.730006
8 31.097652
9 30.457700
10 30.420557
11 29.180731
12 29.164729
13 27.951009
14 27.863335
15 27.860544
16 27.484302
17 27.280473
18 27.262546
19 26.836176
20 26.785561
21 26.784596
22 26.666104
23 26.660685
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #10 of 32 TRIAL #96 of 96
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #10 of 32 TRIAL #96 of 96
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.081 0.860 0.019 +24.57 4.90 0 3 34.14/ 34.14
2 4 0.128 0.895 0.030 +23.35 4.54 1 5 32.44/ 32.44
3 9 0.962 0.280 0.094 +21.99 4.12 10 1 30.46/ 30.46
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.565691 3
2 23.345054 5
3 21.991060 1
$$
------------------------------
TRANSLATION FUNCTION #11 OF 32
------------------------------
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Set #11: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
This TF set has 80 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 269.9 71.6 319.6 autoMR
3 91.9 110.2 136.6 autoMR
4 268.2 66.7 321.1 autoMR
5 90.9 107.3 140.7 autoMR
6 319.7 14.8 102.0 autoMR
7 291.4 10.5 120.2 autoMR
8 302.0 5.3 110.4 autoMR
9 95.0 115.3 146.2 autoMR
10 294.5 14.5 120.8 autoMR
11 96.8 110.9 135.7 autoMR
12 272.3 113.4 140.5 autoMR
13 276.4 74.1 138.1 autoMR
14 89.0 67.2 321.7 autoMR
15 279.0 80.1 138.1 autoMR
16 192.8 2.4 46.8 autoMR
17 89.9 104.7 127.6 autoMR
18 281.6 71.1 134.1 autoMR
19 272.3 79.7 138.5 autoMR
20 93.9 112.4 150.1 autoMR
21 214.8 8.0 25.9 autoMR
22 202.1 172.1 256.5 autoMR
23 93.9 69.4 316.4 autoMR
24 303.2 17.1 120.3 autoMR
25 345.0 2.4 63.7 autoMR
26 273.7 14.7 139.8 autoMR
27 125.9 5.9 112.9 autoMR
28 341.4 14.4 78.6 autoMR
29 199.7 172.7 248.8 autoMR
30 146.0 10.8 93.2 autoMR
31 260.4 71.5 327.7 autoMR
32 272.4 115.1 146.5 autoMR
33 43.5 171.0 266.1 autoMR
34 287.3 89.3 149.6 autoMR
35 91.7 61.9 322.9 autoMR
36 273.0 114.5 130.3 autoMR
37 60.1 176.1 284.7 autoMR
38 273.2 82.4 310.1 autoMR
39 96.5 32.6 131.4 autoMR
40 141.6 18.6 104.9 autoMR
41 264.7 65.3 327.5 autoMR
42 86.0 73.9 322.8 autoMR
43 164.1 177.3 30.7 autoMR
44 193.5 7.3 216.1 autoMR
45 284.9 86.0 146.1 autoMR
46 100.3 25.9 127.6 autoMR
47 321.0 23.6 105.5 autoMR
48 52.4 166.1 281.8 autoMR
49 43.0 171.8 260.3 autoMR
50 131.1 23.1 117.8 autoMR
51 81.2 173.6 296.7 autoMR
52 95.7 38.4 134.3 autoMR
53 285.8 80.8 145.3 autoMR
54 108.4 19.2 119.6 autoMR
55 55.6 115.3 332.2 autoMR
56 41.4 169.2 274.6 autoMR
57 123.9 174.7 346.6 autoMR
58 82.8 32.2 142.7 autoMR
59 273.1 60.3 320.5 autoMR
60 289.6 97.6 154.2 autoMR
61 108.0 13.8 120.9 autoMR
62 81.2 71.9 328.2 autoMR
63 203.3 171.5 263.0 autoMR
64 83.5 67.0 329.8 autoMR
65 60.4 114.7 331.2 autoMR
66 90.6 107.5 123.3 autoMR
67 103.3 35.7 127.9 autoMR
68 192.7 16.6 52.3 autoMR
69 66.2 4.5 170.0 autoMR
70 267.2 111.2 126.6 autoMR
71 61.3 109.5 332.1 autoMR
72 134.0 3.0 269.1 autoMR
73 196.2 173.0 240.0 autoMR
74 113.8 23.1 117.7 autoMR
75 251.4 75.3 332.9 autoMR
76 256.9 70.4 334.3 autoMR
77 84.3 24.9 141.2 autoMR
78 160.7 7.3 245.1 autoMR
79 39.0 168.2 277.5 autoMR
80 243.2 12.3 169.2 autoMR
SET #11 of 32 TRIAL #1 of 80
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2693
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.4201 (4.49)
Highest Score (Z-score): 36.9179 (4.12)
Lowest Score (Z-score): 0.208566 (-4.05)
Finding symmetry equivalents...
Done
1104 unique interpolated peaks in FTF
Storing points...
Done
1104 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.350 0.310 0.816 37.0491 4.15
2 0.349 0.310 0.816 37.0365 4.14
3 0.284 0.818 0.328 36.2171 3.96
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.049080
2 37.036483
3 36.217117
4 36.204463
5 36.191043
6 36.109050
7 36.093962
8 35.710768
9 35.710564
10 35.162120
11 35.134428
12 35.009007
13 34.812956
14 34.739951
15 34.669211
16 34.643966
17 34.629809
18 34.600913
19 34.460692
20 34.454024
21 34.414172
22 34.241690
23 34.234573
24 34.185565
25 34.163882
26 33.986197
27 33.618827
28 33.603364
29 33.519574
30 33.335219
31 33.317154
32 33.197671
33 33.062168
34 32.843577
35 32.841025
36 32.832321
37 32.829417
38 32.777223
39 32.702293
40 32.695776
41 32.695370
42 32.680846
43 32.628631
44 32.618126
45 32.611088
46 32.604146
47 32.598641
48 32.589310
49 32.566736
50 32.547868
51 32.523817
52 32.498110
53 32.461742
54 32.382757
55 32.359384
56 32.352576
57 32.327287
58 32.292835
59 32.213536
60 32.195880
61 32.162106
62 32.154813
63 32.076706
64 32.071528
65 31.936429
66 31.879500
67 31.771132
68 31.739810
69 31.736883
70 31.734729
71 31.650708
72 31.643628
73 31.596710
74 31.580525
75 31.535730
76 31.529990
77 31.528373
78 31.478093
79 31.472716
80 31.364453
81 31.327762
82 31.292743
83 31.248544
84 31.218142
85 31.200958
86 31.190462
87 31.186855
88 31.123823
89 31.093628
90 31.062469
91 31.033234
92 30.996813
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #1 of 80
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #1 of 80
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.350 0.310 0.816 +28.97 4.15 0 2 37.05/ 37.05
2 5 0.857 0.747 0.905 +27.66 3.96 10 2 36.19/ 36.20
3 6 0.859 0.124 0.523 +27.51 3.94 11 2 36.11/ 36.11
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.970507 2
2 27.663758 2
3 27.507186 2
$$
SET #11 of 32 TRIAL #2 of 80
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2887
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.6656 (4.53)
Highest Score (Z-score): 37.3111 (4.33)
Lowest Score (Z-score): 1.15439 (-3.64)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.858 0.754 0.904 37.5149 4.38
2 0.857 0.753 0.904 37.4888 4.37
3 0.362 0.237 0.152 36.7607 4.21
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.514938
2 37.488789
3 36.760717
4 36.705870
5 36.515118
6 35.839335
7 35.802177
8 35.237061
9 34.816660
10 34.710898
11 34.425701
12 34.237661
13 33.944011
14 33.874443
15 33.862419
16 33.689084
17 33.167253
18 33.082841
19 33.080136
20 33.053418
21 32.946574
22 32.767629
23 32.735106
24 32.723301
25 32.704332
26 32.691224
27 32.627656
28 32.592600
29 32.560004
30 32.544493
31 32.538548
32 32.519506
33 32.385257
34 32.273737
35 32.098221
36 32.096053
37 32.065822
38 32.048856
39 31.966002
40 31.934018
41 31.818541
42 31.817932
43 31.707348
44 31.678099
45 31.674796
46 31.665413
47 31.602195
48 31.594277
49 31.548711
50 31.427346
51 31.405118
52 31.390593
53 31.189100
54 31.176321
55 31.078209
56 31.072502
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #2 of 80
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #2 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.858 0.754 0.904 +29.11 4.38 0 2 37.51/ 37.51
2 4 0.362 0.237 0.152 +28.62 4.20 11 2 36.71/ 36.76
3 5 0.849 0.117 0.522 +28.01 4.16 14 1 36.52/ 36.52
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.107657 2
2 28.617624 2
3 28.008278 1
$$
SET #11 of 32 TRIAL #3 of 80
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.423
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.7965 (4.76)
Highest Score (Z-score): 37.4588 (4.34)
Lowest Score (Z-score): -1.61088 (-3.87)
Finding symmetry equivalents...
Done
864 unique interpolated peaks in FTF
Storing points...
Done
864 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.333 0.958 0.472 37.5614 4.36
2 0.189 0.288 0.939 36.9462 4.23
3 0.187 0.286 0.938 36.9377 4.23
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.561350
2 36.946235
3 36.937686
4 36.489820
5 36.367909
6 36.342694
7 36.265888
8 36.241047
9 35.356091
10 34.324480
11 34.320336
12 34.240130
13 34.132399
14 34.102649
15 33.994538
16 33.962728
17 33.903803
18 33.678611
19 33.560586
20 33.418801
21 33.416926
22 33.350238
23 33.107193
24 33.069744
25 33.056952
26 32.920068
27 32.768115
28 32.578436
29 32.568196
30 32.545251
31 32.449172
32 32.387186
33 32.369413
34 32.268834
35 32.205115
36 32.182637
37 31.855139
38 31.834793
39 31.814566
40 31.701455
41 31.607765
42 31.601615
43 31.488427
44 31.472170
45 31.406356
46 31.354433
47 31.180365
48 31.128733
49 31.089635
50 31.037403
51 31.026952
52 30.989972
53 30.981179
54 30.972185
55 30.962922
56 30.929392
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #3 of 80
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #3 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 8 0.447 0.212 0.962 +28.02 4.08 0 2 36.24/ 36.27
2 3 0.187 0.286 0.938 +27.96 4.23 6 2 36.94/ 36.95
3 4 0.460 0.925 0.943 +27.42 4.14 6 1 36.49/ 36.49
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.016334 2
2 27.964490 2
3 27.422365 1
$$
SET #11 of 32 TRIAL #4 of 80
----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8564
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.9295 (4.60)
Highest Score (Z-score): 35.2859 (4.21)
Lowest Score (Z-score): -0.81917 (-3.64)
Finding symmetry equivalents...
Done
1044 unique interpolated peaks in FTF
Storing points...
Done
1044 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.368 0.243 0.152 35.4654 4.25
2 0.370 0.244 0.152 35.4526 4.25
3 0.848 0.113 0.522 35.2461 4.20
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.465394
2 35.452550
3 35.246132
4 34.305004
5 34.261449
6 33.364444
7 32.927939
8 32.751912
9 32.678521
10 32.473032
11 32.362002
12 32.241950
13 32.165073
14 32.095737
15 31.708132
16 31.694301
17 31.508005
18 31.420280
19 31.389345
20 31.157689
21 31.084807
22 31.072631
23 31.070396
24 31.043722
25 31.033105
26 30.820345
27 30.676857
28 30.647101
29 30.646676
30 30.630735
31 30.563449
32 30.550861
33 30.537343
34 30.454217
35 30.315745
36 30.263140
37 30.251092
38 30.243387
39 30.227640
40 30.206711
41 30.173667
42 30.094793
43 30.092978
44 30.089195
45 30.087126
46 30.084630
47 30.009391
48 29.974580
49 29.962364
50 29.944082
51 29.930852
52 29.904365
53 29.870018
54 29.867844
55 29.817510
56 29.779613
57 29.777283
58 29.668528
59 29.630019
60 29.629878
61 29.615461
62 29.557271
63 29.552786
64 29.358717
65 29.351788
66 29.336378
67 29.332852
68 29.263862
69 29.260949
70 29.247991
71 29.241181
72 29.240246
73 29.229927
74 29.185146
75 29.135273
76 29.128181
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #4 of 80
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #4 of 80
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.370 0.244 0.152 +27.81 4.25 0 2 35.45/ 35.47
2 3 0.848 0.113 0.522 +27.11 4.20 15 1 35.25/ 35.25
3 4 0.859 0.757 0.906 +25.87 4.00 11 3 34.31/ 34.31
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.814241 2
2 27.113218 1
3 25.874235 3
$$
SET #11 of 32 TRIAL #5 of 80
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2199
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1371 (4.69)
Highest Score (Z-score): 39.0649 (4.89)
Lowest Score (Z-score): -3.37281 (-4.16)
Finding symmetry equivalents...
Done
945 unique interpolated peaks in FTF
Storing points...
Done
945 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.469 0.932 0.958 39.1154 4.90
2 0.468 0.931 0.958 39.0839 4.89
3 0.469 0.932 0.958 39.0812 4.89
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.115445
2 39.083934
3 39.081176
4 36.089405
5 35.490902
6 35.478539
7 34.860004
8 34.810148
9 34.790733
10 33.016701
11 32.913430
12 32.878162
13 32.811995
14 32.476658
15 32.453699
16 32.453169
17 32.243292
18 32.229620
19 32.179632
20 32.084731
21 31.831886
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #5 of 80
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #5 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.468 0.931 0.958 +29.98 4.89 0 3 39.08/ 39.12
2 4 0.195 0.297 0.949 +27.53 4.26 11 1 36.09/ 36.09
3 7 0.449 0.224 0.969 +26.82 3.99 6 1 34.86/ 34.86
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.980640 3
2 27.532873 1
3 26.820808 1
$$
SET #11 of 32 TRIAL #6 of 80
----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0377
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0915 (4.71)
Highest Score (Z-score): 34.4253 (4.11)
Lowest Score (Z-score): -5.94972 (-4.47)
Finding symmetry equivalents...
Done
978 unique interpolated peaks in FTF
Storing points...
Done
978 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.084 0.904 0.172 34.5225 4.13
2 0.084 0.905 0.172 34.5062 4.12
3 0.160 0.021 0.878 34.1399 4.05
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.522512
2 34.506153
3 34.139933
4 34.083246
5 34.013019
6 33.533857
7 33.298663
8 33.285741
9 33.186743
10 33.175770
11 33.091931
12 33.002052
13 33.001712
14 32.989482
15 32.984932
16 32.894210
17 32.878046
18 32.766941
19 32.323550
20 32.322799
21 31.979287
22 31.877058
23 31.835666
24 31.790654
25 31.787809
26 31.750436
27 31.421533
28 31.381790
29 31.321457
30 31.285096
31 31.152324
32 31.139155
33 31.109698
34 31.081734
35 31.039722
36 30.873227
37 30.849163
38 30.847339
39 30.816318
40 30.653431
41 30.640845
42 30.616532
43 30.544615
44 30.341331
45 30.182348
46 30.003107
47 29.713678
48 29.691447
49 29.394276
50 29.311947
51 29.290781
52 29.241754
53 29.220100
54 29.193847
55 29.077167
56 28.990600
57 28.972353
58 28.929950
59 28.913579
60 28.907652
61 28.905873
62 28.852451
63 28.846973
64 28.747639
65 28.706140
66 28.700123
67 28.683563
68 28.537782
69 28.437044
70 28.430486
71 28.385310
72 28.329302
73 28.296325
74 28.268948
75 28.265102
76 28.260877
77 28.253070
78 28.250598
79 28.243733
80 28.238212
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #6 of 80
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #6 of 80
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.339 0.613 0.939 +25.64 4.02 0 2 34.01/ 34.01
2 1 0.084 0.904 0.172 +25.62 4.13 11 2 34.52/ 34.52
3 4 0.158 0.020 0.878 +24.68 4.03 11 2 34.08/ 34.14
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.644107 2
2 25.622418 2
3 24.676688 2
$$
SET #11 of 32 TRIAL #7 of 80
----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2755
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3922 (4.87)
Highest Score (Z-score): 33.9625 (4.02)
Lowest Score (Z-score): -7.53409 (-4.50)
Finding symmetry equivalents...
Done
954 unique interpolated peaks in FTF
Storing points...
Done
954 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.431 0.975 0.032 34.0639 4.04
2 0.452 0.917 0.037 33.6145 3.95
3 0.452 0.916 0.036 33.5965 3.94
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.063876
2 33.614484
3 33.596538
4 33.412503
5 33.193255
6 32.802547
7 32.801984
8 32.693454
9 32.409387
10 32.396286
11 32.056142
12 32.042821
13 31.927559
14 31.909405
15 31.727323
16 31.548671
17 31.541086
18 31.509622
19 31.420920
20 31.411839
21 31.398817
22 31.363260
23 31.338093
24 31.297807
25 31.247996
26 31.124608
27 31.092731
28 30.906400
29 30.887978
30 30.809821
31 30.791713
32 30.605711
33 30.601979
34 30.599994
35 30.556277
36 30.294587
37 30.281449
38 30.257403
39 30.247094
40 30.111265
41 30.083298
42 30.033237
43 30.025137
44 29.986843
45 29.957629
46 29.921898
47 29.751006
48 29.682369
49 29.682117
50 29.501097
51 29.494765
52 29.468215
53 29.444905
54 29.410934
55 29.372963
56 29.340080
57 29.332218
58 29.251703
59 29.122869
60 28.969768
61 28.957763
62 28.899792
63 28.887782
64 28.884621
65 28.874765
66 28.819342
67 28.657090
68 28.599651
69 28.576193
70 28.543959
71 28.447074
72 28.434667
73 28.421315
74 28.421209
75 28.405181
76 28.346364
77 28.229327
78 27.955331
79 27.950508
80 27.948595
81 27.935391
82 27.874474
83 27.774688
84 27.766441
85 27.691279
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #7 of 80
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #7 of 80
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.452 0.916 0.036 +24.70 3.94 0 2 33.60/ 33.61
2 16 0.664 0.846 0.402 +23.50 3.52 11 1 31.55/ 31.55
3 6 0.381 0.883 0.998 +23.50 3.78 1 4 32.80/ 32.80
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.698020 2
2 23.502567 1
3 23.501580 4
$$
SET #11 of 32 TRIAL #8 of 80
----------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1218
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2128 (4.84)
Highest Score (Z-score): 33.466 (3.98)
Lowest Score (Z-score): -7.93093 (-4.58)
Finding symmetry equivalents...
Done
1014 unique interpolated peaks in FTF
Storing points...
Done
1014 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.119 0.865 0.582 33.5485 4.00
2 0.041 0.021 0.504 33.4131 3.97
3 0.298 0.952 0.511 32.5910 3.80
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.548493
2 33.413109
3 32.591025
4 32.416737
5 32.379180
6 32.377736
7 32.344618
8 32.279045
9 31.867743
10 31.851167
11 31.670211
12 31.642430
13 31.459941
14 31.173718
15 31.056414
16 30.985007
17 30.943983
18 30.938958
19 30.914999
20 30.845227
21 30.810475
22 30.805473
23 30.470863
24 30.387352
25 29.899850
26 29.833642
27 29.727803
28 29.718734
29 29.715685
30 29.703136
31 29.660887
32 29.645950
33 29.517086
34 29.497182
35 29.438052
36 29.355090
37 29.347015
38 29.331624
39 29.262808
40 29.255342
41 29.241790
42 29.201402
43 29.189208
44 29.182494
45 29.029137
46 29.028505
47 29.009536
48 28.938935
49 28.914570
50 28.780953
51 28.739860
52 28.725449
53 28.709066
54 28.551643
55 28.464742
56 28.458935
57 28.312403
58 28.195895
59 28.043059
60 28.042669
61 28.000166
62 27.993515
63 27.978814
64 27.975759
65 27.966261
66 27.940864
67 27.922367
68 27.877908
69 27.784408
70 27.711450
71 27.679970
72 27.616762
73 27.589311
74 27.578723
75 27.571334
76 27.565720
77 27.540882
78 27.469760
79 27.453601
80 27.446569
81 27.426823
82 27.420746
83 27.410093
84 27.409117
85 27.338670
86 27.293425
87 27.293090
88 27.287214
89 27.273130
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #8 of 80
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #8 of 80
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.041 0.021 0.504 +23.57 3.97 0 1 33.41/ 33.41
2 1 0.119 0.865 0.582 +23.15 4.00 5 1 33.55/ 33.55
3 9 0.490 0.690 0.805 +22.67 3.65 13 2 31.87/ 31.87
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.571200 1
2 23.149738 1
3 22.666492 2
$$
SET #11 of 32 TRIAL #9 of 80
----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6746
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6325 (4.68)
Highest Score (Z-score): 38.0698 (5.01)
Lowest Score (Z-score): -4.06083 (-3.99)
Finding symmetry equivalents...
Done
915 unique interpolated peaks in FTF
Storing points...
Done
915 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.451 0.925 0.965 38.2723 5.05
2 0.450 0.924 0.965 38.2612 5.05
3 0.182 0.291 0.944 36.2887 4.63
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.272253
2 38.261197
3 36.288708
4 36.280033
5 34.307199
6 33.368545
7 33.360577
8 33.063340
9 32.871827
10 31.932136
11 31.626470
12 31.594623
13 31.580490
14 31.374256
15 31.238761
16 30.967189
17 30.883241
18 30.855144
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #9 of 80
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #9 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.450 0.924 0.965 +29.33 5.05 0 2 38.26/ 38.27
2 3 0.182 0.291 0.944 +27.67 4.63 11 2 36.29/ 36.29
3 5 0.657 0.836 0.986 +25.57 4.20 5 1 34.31/ 34.31
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.329535 2
2 27.671647 2
3 25.566527 1
$$
SET #11 of 32 TRIAL #10 of 80
-----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9262
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.757 (4.88)
Highest Score (Z-score): 33.0521 (3.95)
Lowest Score (Z-score): -9.17879 (-4.70)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 100 sites over 67.5% of top
100 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.429 0.968 0.023 33.0858 3.96
2 0.420 0.961 0.014 32.7805 3.90
3 0.441 0.971 0.031 32.6719 3.88
#SITES = 100: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.085831
2 32.780529
3 32.671946
4 32.590526
5 32.184309
6 31.991492
7 31.911911
8 31.894930
9 31.412689
10 31.401672
11 31.390910
12 31.381587
13 31.357104
14 31.189132
15 30.922329
16 30.905322
17 30.870171
18 30.837863
19 30.795193
20 30.789424
21 30.374278
22 30.373548
23 30.360752
24 30.340873
25 30.335561
26 30.212509
27 30.148847
28 30.146646
29 30.131584
30 29.966404
31 29.948055
32 29.868366
33 29.740023
34 29.704096
35 29.687950
36 29.683470
37 29.672977
38 29.561942
39 29.525960
40 29.513289
41 29.471175
42 29.450531
43 29.443125
44 29.394699
45 29.276347
46 29.186292
47 29.171654
48 29.128984
49 29.119076
50 29.004832
51 29.002551
52 28.952366
53 28.928210
54 28.885979
55 28.866699
56 28.852488
57 28.848235
58 28.802228
59 28.684973
60 28.645816
61 28.537470
62 28.482447
63 28.471294
64 28.350073
65 28.326623
66 28.325762
67 28.319346
68 28.317253
69 28.229115
70 28.217539
71 28.215561
72 28.194673
73 28.194379
74 28.178748
75 28.148433
76 28.128137
77 28.090880
78 28.058645
79 28.045361
80 28.026906
81 27.990668
82 27.876219
83 27.752246
84 27.737026
85 27.601197
86 27.578932
87 27.575680
88 27.560522
89 27.510305
90 27.476729
91 27.472599
92 27.471071
93 27.362777
94 27.317777
95 27.284713
96 27.252901
97 27.146266
98 27.018602
99 27.005236
100 26.818396
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #10 of 80
0% 100%
|==| DONE
Top 100 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #10 of 80
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 13 0.669 0.847 0.401 +23.08 3.61 0 1 31.36/ 31.36
2 12 0.056 0.152 0.592 +23.08 3.61 8 2 31.38/ 31.41
3 4 0.452 0.925 0.035 +23.02 3.86 11 1 32.59/ 32.59
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.079865 1
2 23.079600 2
3 23.017375 1
$$
SET #11 of 32 TRIAL #11 of 80
-----------------------------
Search Euler = 96.8 110.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8189
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9138 (4.83)
Highest Score (Z-score): 33.2897 (4.01)
Lowest Score (Z-score): -3.90333 (-3.69)
Finding symmetry equivalents...
Done
916 unique interpolated peaks in FTF
Storing points...
Done
916 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.466 0.799 0.916 33.3483 4.02
2 0.343 0.966 0.473 33.2926 4.01
3 0.689 0.848 0.979 32.8647 3.92
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.348345
2 33.292568
3 32.864683
4 32.862098
5 32.806825
6 32.770671
7 32.250061
8 32.223649
9 32.189057
10 31.883176
11 31.861382
12 31.661089
13 31.650606
14 31.632443
15 31.622619
16 31.503186
17 31.428350
18 31.203806
19 31.163137
20 31.037873
21 30.961523
22 30.952231
23 30.851340
24 30.826195
25 30.752725
26 30.726062
27 30.675221
28 30.361389
29 30.149566
30 30.120899
31 30.086896
32 29.799211
33 29.781157
34 29.773600
35 29.706399
36 29.659184
37 29.591679
38 29.575183
39 29.564214
40 29.559473
41 29.555351
42 29.547497
43 29.426635
44 29.425286
45 29.389765
46 29.287866
47 29.270335
48 29.256200
49 29.216632
50 29.184795
51 29.105354
52 28.888729
53 28.829597
54 28.824580
55 28.723930
56 28.663845
57 28.550878
58 28.506775
59 28.415996
60 28.388355
61 28.366752
62 28.355892
63 28.343456
64 28.341664
65 28.325371
66 28.207061
67 28.099968
68 28.070125
69 28.061986
70 27.985722
71 27.981115
72 27.895698
73 27.893122
74 27.881823
75 27.848488
76 27.844908
77 27.837536
78 27.817573
79 27.779088
80 27.726362
81 27.718001
82 27.685910
83 27.677564
84 27.596653
85 27.505665
86 27.486795
87 27.476801
88 27.379448
89 27.342071
90 27.246315
91 27.231825
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #11 of 80
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #11 of 80
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.688 0.847 0.978 +24.47 3.92 0 3 32.86/ 32.86
2 1 0.466 0.799 0.916 +23.56 4.02 4 1 33.35/ 33.35
3 7 0.441 0.197 0.957 +23.49 3.80 11 2 32.25/ 32.25
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.474504 3
2 23.555828 1
3 23.486028 2
$$
SET #11 of 32 TRIAL #12 of 80
-----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7528
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.56 (4.77)
Highest Score (Z-score): 36.4053 (4.58)
Lowest Score (Z-score): -7.07562 (-4.54)
Finding symmetry equivalents...
Done
897 unique interpolated peaks in FTF
Storing points...
Done
897 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.716 0.862 0.977 36.5382 4.61
2 0.399 0.369 0.124 34.1902 4.12
3 0.654 0.831 0.790 33.6642 4.00
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.538233
2 34.190150
3 33.664186
4 33.556157
5 33.356610
6 33.327327
7 31.597573
8 31.441928
9 31.437319
10 31.432894
11 31.421444
12 31.419707
13 31.333198
14 31.317796
15 31.299474
16 31.289650
17 31.287084
18 31.274811
19 31.273778
20 31.243833
21 31.202837
22 31.165320
23 31.068765
24 31.067426
25 31.007101
26 30.877111
27 30.862101
28 30.830375
29 30.810255
30 30.745201
31 30.598227
32 30.468667
33 30.362750
34 30.137709
35 30.121319
36 30.029145
37 30.016632
38 29.787254
39 29.754159
40 29.747699
41 29.744427
42 29.734430
43 29.578964
44 29.554237
45 29.499602
46 29.485372
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #12 of 80
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #12 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.716 0.862 0.977 +25.91 4.61 0 1 36.54/ 36.54
2 2 0.399 0.369 0.124 +24.68 4.12 11 1 34.19/ 34.19
3 4 0.679 0.009 0.109 +24.20 3.98 5 1 33.56/ 33.56
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.910585 1
2 24.680087 1
3 24.201837 1
$$
SET #11 of 32 TRIAL #13 of 80
-----------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1229
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6599 (4.90)
Highest Score (Z-score): 40.9981 (5.58)
Lowest Score (Z-score): -10.1977 (-4.87)
Finding symmetry equivalents...
Done
1133 unique interpolated peaks in FTF
Storing points...
Done
1133 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 10 sites over 67.5% of top
10 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.431 0.042 0.006 41.1372 5.60
2 0.430 0.041 0.006 41.1224 5.60
3 0.670 0.901 0.961 37.4631 4.85
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.137210
2 41.122415
3 37.463138
4 34.407751
5 34.393345
6 33.446724
7 32.910665
8 32.595734
9 32.386659
10 32.366796
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #13 of 80
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #13 of 80
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.430 0.041 0.006 +30.53 5.60 0 2 41.12/ 41.14
2 3 0.670 0.901 0.961 +28.21 4.85 7 1 37.46/ 37.46
3 6 0.486 0.034 0.084 +25.25 4.04 2 1 33.45/ 33.45
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.526926 2
2 28.205464 1
3 25.250322 1
$$
SET #11 of 32 TRIAL #14 of 80
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6719
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0912 (4.70)
Highest Score (Z-score): 37.1935 (4.91)
Lowest Score (Z-score): -4.84432 (-4.02)
Finding symmetry equivalents...
Done
973 unique interpolated peaks in FTF
Storing points...
Done
973 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.941 0.831 0.905 37.4066 4.96
2 0.387 0.490 0.973 35.3159 4.51
3 0.376 0.295 0.010 34.4333 4.32
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.406564
2 35.315879
3 34.433260
4 34.409126
5 34.057692
6 33.056329
7 33.031657
8 32.129551
9 32.094602
10 31.550907
11 31.497094
12 31.463763
13 31.308848
14 31.304316
15 31.101697
16 31.098807
17 30.845418
18 30.827534
19 30.803090
20 30.601032
21 30.593204
22 30.442039
23 30.304775
24 30.292443
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #14 of 80
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #14 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.941 0.831 0.905 +28.51 4.96 0 1 37.41/ 37.41
2 2 0.387 0.490 0.973 +25.40 4.51 11 1 35.32/ 35.32
3 3 0.376 0.295 0.010 +25.36 4.32 9 3 34.43/ 34.43
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.511533 1
2 25.396518 1
3 25.356743 3
$$
SET #11 of 32 TRIAL #15 of 80
-----------------------------
Search Euler = 279.0 80.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9284
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9893 (4.75)
Highest Score (Z-score): 40.0828 (5.50)
Lowest Score (Z-score): -9.7397 (-5.00)
Finding symmetry equivalents...
Done
1188 unique interpolated peaks in FTF
Storing points...
Done
1188 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 9 sites over 67.5% of top
9 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.440 0.058 0.002 40.2232 5.53
2 0.672 0.908 0.965 35.4021 4.51
3 0.672 0.908 0.965 35.3855 4.51
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.223241
2 35.402127
3 35.385502
4 33.025774
5 32.975630
6 32.538051
7 31.750801
8 31.741556
9 31.709761
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #15 of 80
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #15 of 80
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.440 0.058 0.002 +30.61 5.53 0 1 40.22/ 40.22
2 2 0.672 0.908 0.965 +26.57 4.51 7 2 35.40/ 35.40
3 4 0.487 0.044 0.091 +24.64 4.01 3 2 33.03/ 33.03
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.614559 1
2 26.570299 2
3 24.644554 2
$$
SET #11 of 32 TRIAL #16 of 80
-----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4829
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3163 (4.60)
Highest Score (Z-score): 36.6575 (4.85)
Lowest Score (Z-score): -2.68798 (-3.69)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.553 0.908 0.015 36.6976 4.86
2 0.556 0.910 0.016 36.6103 4.84
3 0.541 0.898 0.005 36.3756 4.79
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.697589
2 36.610261
3 36.375587
4 32.504147
5 32.348026
6 32.318620
7 31.925626
8 31.786465
9 31.771900
10 31.343043
11 31.291330
12 30.981967
13 30.941851
14 30.660988
15 30.443849
16 30.401799
17 30.382209
18 30.318591
19 30.316522
20 30.267027
21 30.226555
22 30.187898
23 30.147125
24 30.116130
25 30.059609
26 30.023243
27 29.994037
28 29.950461
29 29.948019
30 29.811306
31 29.687904
32 29.440811
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #16 of 80
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #16 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.556 0.910 0.016 +27.57 4.84 0 3 36.61/ 36.70
2 4 0.496 0.543 0.813 +24.18 3.95 8 1 32.50/ 32.50
3 8 0.764 0.401 0.470 +23.33 3.80 13 2 31.79/ 31.79
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.572445 3
2 24.179817 1
3 23.327131 2
$$
SET #11 of 32 TRIAL #17 of 80
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8698
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6346 (4.88)
Highest Score (Z-score): 36.4609 (4.68)
Lowest Score (Z-score): -3.9165 (-3.60)
Finding symmetry equivalents...
Done
870 unique interpolated peaks in FTF
Storing points...
Done
870 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.729 0.739 0.957 36.6537 4.72
2 0.729 0.738 0.957 36.6106 4.71
3 0.340 0.970 0.486 35.1349 4.41
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.653689
2 36.610573
3 35.134918
4 32.758617
5 32.406326
6 32.336841
7 32.102169
8 31.797190
9 31.779869
10 31.618939
11 31.537043
12 31.510333
13 31.096012
14 31.083554
15 30.740620
16 30.727917
17 30.663659
18 30.337670
19 30.330536
20 30.143402
21 30.128451
22 30.100017
23 30.079734
24 30.059567
25 29.700907
26 29.398014
27 29.337643
28 29.315003
29 29.293294
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #17 of 80
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #17 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.729 0.739 0.957 +27.16 4.72 0 2 36.65/ 36.65
2 3 0.340 0.970 0.486 +25.39 4.41 16 1 35.13/ 35.13
3 7 0.240 0.691 0.736 +23.62 3.78 11 2 32.10/ 32.10
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.163098 2
2 25.393135 1
3 23.623111 2
$$
SET #11 of 32 TRIAL #18 of 80
-----------------------------
Search Euler = 281.6 71.1 134.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4927
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7431 (4.75)
Highest Score (Z-score): 38.1977 (5.15)
Lowest Score (Z-score): -7.94049 (-4.56)
Finding symmetry equivalents...
Done
1180 unique interpolated peaks in FTF
Storing points...
Done
1180 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.419 0.037 0.004 38.3392 5.18
2 0.420 0.037 0.004 38.3321 5.18
3 0.396 0.432 0.999 34.9124 4.46
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.339158
2 38.332056
3 34.912427
4 34.903906
5 34.457606
6 33.084535
7 33.007799
8 32.995939
9 32.768682
10 32.616121
11 32.614187
12 31.678536
13 31.232870
14 31.209217
15 31.195645
16 31.189990
17 31.189248
18 30.828658
19 30.818151
20 30.738933
21 30.558799
22 30.534304
23 30.489994
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #18 of 80
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #18 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.419 0.037 0.004 +28.26 5.18 0 2 38.34/ 38.34
2 5 0.661 0.910 0.953 +25.70 4.36 7 1 34.46/ 34.46
3 4 0.395 0.432 0.999 +25.70 4.45 9 2 34.90/ 34.91
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.261163 2
2 25.701578 1
3 25.697604 2
$$
SET #11 of 32 TRIAL #19 of 80
-----------------------------
Search Euler = 272.3 79.7 138.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9705
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0489 (4.98)
Highest Score (Z-score): 40.6095 (5.53)
Lowest Score (Z-score): -13.5914 (-5.35)
Finding symmetry equivalents...
Done
1155 unique interpolated peaks in FTF
Storing points...
Done
1155 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 10 sites over 67.5% of top
10 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.445 0.057 0.004 40.6722 5.55
2 0.445 0.058 0.004 40.6681 5.55
3 0.681 0.908 0.973 37.2361 4.86
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.672163
2 40.668111
3 37.236130
4 37.226306
5 37.066238
6 36.828090
7 33.595593
8 33.587397
9 33.150383
10 32.196358
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #19 of 80
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #19 of 80
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.445 0.058 0.004 +30.68 5.55 0 2 40.67/ 40.67
2 3 0.681 0.908 0.973 +27.47 4.86 7 4 37.24/ 37.24
3 9 0.478 0.036 0.086 +24.74 4.04 2 1 33.15/ 33.15
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.682467 2
2 27.473161 4
3 24.743397 1
$$
SET #11 of 32 TRIAL #20 of 80
-----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4394
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5323 (4.72)
Highest Score (Z-score): 41.4359 (5.91)
Lowest Score (Z-score): -5.58189 (-4.05)
Finding symmetry equivalents...
Done
866 unique interpolated peaks in FTF
Storing points...
Done
866 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 3 sites over 67.5% of top
3 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.453 0.939 0.974 41.6636 5.96
2 0.452 0.938 0.974 41.6097 5.95
3 0.187 0.299 0.953 34.9605 4.54
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.663573
2 41.609733
3 34.960472
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #20 of 80
0% 100%
|==| DONE
Top 3 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #20 of 80
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 2 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.452 0.938 0.974 +32.22 5.95 0 2 41.61/ 41.66
2 3 0.187 0.299 0.953 +26.50 4.54 11 1 34.96/ 34.96
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.221275 2
2 26.502565 1
$$
SET #11 of 32 TRIAL #21 of 80
-----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4886
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2515 (4.54)
Highest Score (Z-score): 37.1516 (5.05)
Lowest Score (Z-score): -4.5595 (-4.15)
Finding symmetry equivalents...
Done
1059 unique interpolated peaks in FTF
Storing points...
Done
1059 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.551 0.900 0.007 37.1812 5.05
2 0.555 0.904 0.009 37.1344 5.04
3 0.547 0.895 0.004 37.1088 5.04
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.181229
2 37.134373
3 37.108817
4 35.206049
5 32.015718
6 31.983225
7 31.970115
8 31.119894
9 31.091120
10 30.836731
11 30.823939
12 30.818593
13 30.392928
14 30.232860
15 29.987088
16 29.928489
17 29.892219
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #21 of 80
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #21 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.555 0.904 0.009 +28.03 5.04 0 3 37.13/ 37.18
2 4 0.582 0.939 0.030 +26.34 4.62 1 1 35.21/ 35.21
3 5 0.439 0.351 0.087 +23.22 3.92 11 2 32.02/ 32.02
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.030853 3
2 26.339367 1
3 23.224167 2
$$
SET #11 of 32 TRIAL #22 of 80
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0244
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6658 (4.82)
Highest Score (Z-score): 35.0062 (4.43)
Lowest Score (Z-score): -4.40402 (-3.75)
Finding symmetry equivalents...
Done
1090 unique interpolated peaks in FTF
Storing points...
Done
1090 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.964 0.949 0.421 35.1787 4.46
2 0.965 0.949 0.421 35.1668 4.46
3 0.164 0.167 0.085 34.7217 4.37
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.178659
2 35.166839
3 34.721655
4 34.710674
5 34.091043
6 34.059673
7 33.142878
8 33.126993
9 32.597856
10 31.806276
11 31.730681
12 31.710436
13 31.465548
14 31.397092
15 31.381284
16 31.370990
17 31.038815
18 30.825693
19 30.821743
20 30.782442
21 30.767296
22 30.713505
23 30.691188
24 30.428981
25 30.208062
26 30.143686
27 29.971079
28 29.964440
29 29.895579
30 29.721744
31 29.431612
32 29.429921
33 29.359818
34 29.356845
35 29.176277
36 29.074953
37 29.040867
38 28.953877
39 28.945319
40 28.940521
41 28.928279
42 28.640384
43 28.610104
44 28.525137
45 28.516978
46 28.307546
47 28.300896
48 28.289713
49 28.259339
50 28.245169
51 28.188707
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #22 of 80
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #22 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.965 0.949 0.421 +26.13 4.46 0 2 35.17/ 35.18
2 4 0.164 0.167 0.085 +25.24 4.37 11 2 34.71/ 34.72
3 5 0.958 0.117 0.543 +24.71 4.24 4 2 34.09/ 34.09
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.134095 2
2 25.237003 2
3 24.711203 2
$$
SET #11 of 32 TRIAL #23 of 80
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0398
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0698 (4.59)
Highest Score (Z-score): 36.6008 (4.90)
Lowest Score (Z-score): -4.31149 (-4.00)
Finding symmetry equivalents...
Done
1068 unique interpolated peaks in FTF
Storing points...
Done
1068 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.945 0.838 0.908 36.6912 4.92
2 0.945 0.838 0.908 36.6739 4.92
3 0.397 0.309 0.018 33.2444 4.17
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.691210
2 36.673889
3 33.244380
4 33.194528
5 31.965761
6 31.914146
7 31.812330
8 31.788501
9 31.421440
10 31.161170
11 31.106965
12 31.071401
13 31.026070
14 31.022642
15 30.641647
16 30.321048
17 30.262775
18 30.234271
19 29.995745
20 29.963189
21 29.956594
22 29.956470
23 29.804318
24 29.768771
25 29.614852
26 29.498116
27 29.495380
28 29.436137
29 29.421037
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #23 of 80
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #23 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.945 0.838 0.908 +27.85 4.92 0 2 36.67/ 36.69
2 3 0.397 0.309 0.018 +24.35 4.17 9 2 33.24/ 33.24
3 8 0.325 0.541 0.134 +23.17 3.86 12 1 31.79/ 31.79
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.850587 2
2 24.347621 2
3 23.167977 1
$$
SET #11 of 32 TRIAL #24 of 80
-----------------------------
Search Euler = 303.2 17.1 120.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6111
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1816 (4.81)
Highest Score (Z-score): 32.2576 (3.96)
Lowest Score (Z-score): -8.04902 (-4.41)
Finding symmetry equivalents...
Done
943 unique interpolated peaks in FTF
Storing points...
Done
943 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 100 sites over 67.5% of top
100 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.339 0.613 0.944 32.3493 3.98
2 0.089 0.908 0.172 31.8408 3.88
3 0.089 0.908 0.172 31.8396 3.88
#SITES = 100: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.349338
2 31.840832
3 31.839624
4 31.577919
5 31.517612
6 31.184090
7 31.123105
8 31.070859
9 30.803953
10 30.792103
11 30.771857
12 30.703138
13 30.699829
14 30.649071
15 30.634141
16 30.069397
17 30.008379
18 29.982884
19 29.780902
20 29.680786
21 29.664026
22 29.655235
23 29.547385
24 29.532929
25 29.348784
26 29.294137
27 29.283665
28 29.077268
29 29.075655
30 29.059612
31 29.049152
32 29.046794
33 28.845966
34 28.828691
35 28.811426
36 28.794532
37 28.642730
38 28.622687
39 28.597758
40 28.531165
41 28.425333
42 28.376898
43 28.212752
44 28.190452
45 27.934963
46 27.934340
47 27.933634
48 27.933321
49 27.911113
50 27.880618
51 27.867031
52 27.745968
53 27.675459
54 27.640868
55 27.637525
56 27.615569
57 27.599492
58 27.579550
59 27.568296
60 27.556487
61 27.534230
62 27.480685
63 27.460165
64 27.460102
65 27.457658
66 27.389479
67 27.368553
68 27.351081
69 27.228703
70 27.211083
71 27.211020
72 27.204886
73 27.189999
74 27.148288
75 27.128308
76 27.097918
77 27.047825
78 27.043953
79 27.016019
80 26.917128
81 26.881699
82 26.852844
83 26.722922
84 26.677141
85 26.624655
86 26.609588
87 26.529198
88 26.502454
89 26.480757
90 26.479581
91 26.436821
92 26.418145
93 26.377134
94 26.347595
95 26.336226
96 26.333521
97 26.310239
98 26.261782
99 26.232381
100 26.231933
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #24 of 80
0% 100%
|==| DONE
Top 100 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #24 of 80
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 58 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.339 0.613 0.944 +24.03 3.98 0 1 32.35/ 32.35
2 4 0.618 0.851 0.119 +23.15 3.82 6 2 31.58/ 31.58
3 5 0.654 0.967 0.529 +23.05 3.81 15 1 31.52/ 31.52
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.032421 1
2 23.153838 2
3 23.050174 1
$$
SET #11 of 32 TRIAL #25 of 80
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6458
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.217 (4.78)
Highest Score (Z-score): 33.1883 (4.18)
Lowest Score (Z-score): -6.65625 (-4.16)
Finding symmetry equivalents...
Done
1066 unique interpolated peaks in FTF
Storing points...
Done
1066 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.037 0.016 0.503 33.3631 4.21
2 0.118 0.863 0.584 32.2118 3.97
3 0.693 0.470 0.012 31.1556 3.75
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.363067
2 32.211798
3 31.155623
4 30.778162
5 30.773406
6 30.723548
7 30.609513
8 30.598102
9 30.401921
10 30.395394
11 30.360240
12 30.259366
13 30.252865
14 30.240270
15 30.212873
16 30.204853
17 30.190351
18 30.077676
19 29.987746
20 29.887650
21 29.838562
22 29.802164
23 29.770060
24 29.669517
25 29.610279
26 29.605493
27 29.479361
28 29.465145
29 29.315844
30 29.121018
31 28.861253
32 28.839131
33 28.834806
34 28.763915
35 28.763192
36 28.525451
37 28.524031
38 28.454639
39 28.310790
40 28.310635
41 28.290254
42 28.289173
43 28.280047
44 28.211982
45 28.160722
46 28.105116
47 28.073122
48 27.981947
49 27.978508
50 27.944355
51 27.934073
52 27.931638
53 27.910129
54 27.897474
55 27.869121
56 27.840119
57 27.836528
58 27.818674
59 27.782945
60 27.767152
61 27.692029
62 27.660865
63 27.603156
64 27.591231
65 27.524037
66 27.491796
67 27.486996
68 27.485822
69 27.485368
70 27.398513
71 27.392745
72 27.384502
73 27.347032
74 27.344510
75 27.327238
76 27.240945
77 27.156918
78 27.140904
79 27.136629
80 27.127497
81 27.068073
82 27.066898
83 27.056816
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #25 of 80
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #25 of 80
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.037 0.016 0.503 +23.17 4.21 0 1 33.36/ 33.36
2 2 0.118 0.863 0.584 +22.33 3.97 5 1 32.21/ 32.21
3 5 0.677 0.469 0.005 +21.28 3.67 14 2 30.77/ 31.16
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.166913 1
2 22.332937 1
3 21.281539 2
$$
SET #11 of 32 TRIAL #26 of 80
-----------------------------
Search Euler = 273.7 14.7 139.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.804
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.777 (4.92)
Highest Score (Z-score): 33.389 (4.19)
Lowest Score (Z-score): -10.4187 (-4.71)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.458 0.924 0.042 33.4840 4.21
2 0.441 0.918 0.032 32.9554 4.10
3 0.378 0.875 0.001 32.8597 4.08
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.483963
2 32.955423
3 32.859738
4 32.471281
5 32.382893
6 32.009899
7 31.993916
8 31.946108
9 31.860688
10 31.854144
11 31.764477
12 31.612141
13 31.498118
14 31.421196
15 31.269841
16 31.254805
17 30.938737
18 30.509357
19 30.486743
20 30.223038
21 30.183590
22 29.445925
23 29.428866
24 29.361321
25 29.345999
26 29.272739
27 29.266874
28 29.252731
29 29.239467
30 29.211212
31 29.123946
32 29.110802
33 29.085380
34 29.047540
35 28.966471
36 28.931438
37 28.835487
38 28.585402
39 28.570010
40 28.322618
41 28.317129
42 28.280550
43 28.279932
44 28.100244
45 28.094923
46 27.864005
47 27.799520
48 27.712445
49 27.695502
50 27.544390
51 27.522942
52 27.273034
53 27.140320
54 27.049984
55 26.985257
56 26.980621
57 26.941616
58 26.915302
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #26 of 80
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #26 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.458 0.924 0.042 +24.55 4.21 0 2 33.48/ 33.48
2 3 0.378 0.875 0.001 +23.45 4.08 2 1 32.86/ 32.86
3 11 0.992 0.972 0.064 +23.23 3.86 10 3 31.76/ 31.76
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.549569 2
2 23.446823 1
3 23.233485 3
$$
SET #11 of 32 TRIAL #27 of 80
-----------------------------
Search Euler = 125.9 5.9 112.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7975
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6022 (4.66)
Highest Score (Z-score): 35.8285 (4.77)
Lowest Score (Z-score): -4.35805 (-3.86)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.556 0.918 0.021 35.9950 4.81
2 0.558 0.920 0.021 35.9157 4.79
3 0.808 0.522 0.919 34.2413 4.43
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.995001
2 35.915668
3 34.241288
4 31.425967
5 31.308008
6 31.275930
7 31.216268
8 30.388782
9 30.303573
10 30.295018
11 30.212799
12 30.207352
13 30.103192
14 30.090513
15 30.085642
16 29.946178
17 29.921266
18 29.728331
19 29.693685
20 29.593457
21 29.586639
22 29.577044
23 29.514993
24 29.478736
25 29.394456
26 29.385529
27 29.339563
28 29.122436
29 29.112913
30 29.105837
31 29.040934
32 29.007300
33 29.001841
34 28.907590
35 28.888350
36 28.777260
37 28.764959
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #27 of 80
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #27 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.558 0.920 0.021 +27.10 4.79 0 2 35.92/ 36.00
2 3 0.808 0.522 0.919 +25.28 4.43 12 1 34.24/ 34.24
3 5 0.548 0.078 0.321 +23.10 3.80 8 2 31.31/ 31.31
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.096146 2
2 25.283604 1
3 23.101920 2
$$
SET #11 of 32 TRIAL #28 of 80
-----------------------------
Search Euler = 341.4 14.4 78.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6776
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.516 (4.62)
Highest Score (Z-score): 33.853 (4.40)
Lowest Score (Z-score): -4.852 (-3.98)
Finding symmetry equivalents...
Done
983 unique interpolated peaks in FTF
Storing points...
Done
983 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.958 0.778 0.885 33.9341 4.42
2 0.960 0.780 0.887 33.9120 4.42
3 0.119 0.882 0.568 33.1383 4.25
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.934143
2 33.912007
3 33.138258
4 32.438248
5 32.407994
6 32.288621
7 32.130886
8 32.102301
9 32.010805
10 31.860771
11 31.647950
12 31.467390
13 31.450050
14 31.304198
15 31.161882
16 31.125548
17 31.104690
18 31.089479
19 30.770917
20 30.610646
21 30.609570
22 29.998391
23 29.978542
24 29.924141
25 29.847196
26 29.832704
27 29.763530
28 29.647396
29 29.615146
30 29.584169
31 29.156663
32 28.917150
33 28.914351
34 28.805161
35 28.793503
36 28.710148
37 28.695297
38 28.673180
39 28.666965
40 28.646184
41 28.483130
42 28.467432
43 28.455134
44 28.384955
45 28.382707
46 28.150064
47 28.040847
48 27.996333
49 27.789821
50 27.747769
51 27.660660
52 27.586791
53 27.403447
54 27.362182
55 27.335212
56 27.327973
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #28 of 80
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #28 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.960 0.780 0.887 +25.57 4.42 0 2 33.91/ 33.93
2 7 0.616 0.117 0.253 +23.38 4.03 14 4 32.13/ 32.13
3 11 0.080 0.899 0.172 +23.16 3.93 7 1 31.65/ 31.65
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.567144 2
2 23.382332 4
3 23.155399 1
$$
SET #11 of 32 TRIAL #29 of 80
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4386
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3932 (4.76)
Highest Score (Z-score): 34.3447 (4.40)
Lowest Score (Z-score): -4.81063 (-3.82)
Finding symmetry equivalents...
Done
1016 unique interpolated peaks in FTF
Storing points...
Done
1016 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.969 0.945 0.421 34.4949 4.43
2 0.167 0.166 0.088 34.4840 4.43
3 0.166 0.165 0.088 34.4818 4.43
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.494874
2 34.483964
3 34.481760
4 34.092944
5 32.264109
6 32.243289
7 32.184376
8 32.164785
9 32.103808
10 31.839553
11 31.427708
12 31.362056
13 31.320101
14 31.273967
15 31.264786
16 30.978482
17 30.975349
18 30.940462
19 30.829238
20 30.814637
21 30.780143
22 30.682043
23 30.660986
24 29.996521
25 29.678698
26 29.480300
27 29.458433
28 29.277420
29 28.983481
30 28.900979
31 28.900735
32 28.843646
33 28.752997
34 28.569765
35 28.318757
36 28.274286
37 28.163993
38 28.147697
39 27.974875
40 27.940927
41 27.936177
42 27.921765
43 27.865990
44 27.862543
45 27.797706
46 27.661998
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #29 of 80
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #29 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.969 0.945 0.421 +25.42 4.43 0 1 34.49/ 34.49
2 3 0.166 0.165 0.088 +24.87 4.43 11 2 34.48/ 34.48
3 4 0.201 0.861 0.420 +24.10 4.35 6 1 34.09/ 34.09
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.422744 1
2 24.871598 2
3 24.102284 1
$$
SET #11 of 32 TRIAL #30 of 80
-----------------------------
Search Euler = 146.0 10.8 93.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7428
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4678 (4.61)
Highest Score (Z-score): 32.5415 (4.14)
Lowest Score (Z-score): -3.38766 (-3.66)
Finding symmetry equivalents...
Done
945 unique interpolated peaks in FTF
Storing points...
Done
945 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.562 0.924 0.019 32.6665 4.17
2 0.564 0.927 0.021 32.5444 4.14
3 0.688 0.328 0.120 32.5063 4.13
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.666520
2 32.544419
3 32.506335
4 32.484761
5 32.281200
6 31.280419
7 31.261508
8 30.790931
9 30.756589
10 30.500851
11 30.493592
12 30.230434
13 30.166559
14 29.727716
15 29.712158
16 29.686929
17 29.666201
18 29.578596
19 29.502524
20 29.481660
21 29.478021
22 29.476255
23 29.462400
24 29.398103
25 29.301200
26 29.196745
27 29.026681
28 29.009528
29 28.997580
30 28.979234
31 28.966852
32 28.915991
33 28.895738
34 28.820225
35 28.816831
36 28.752518
37 28.750129
38 28.749474
39 28.748913
40 28.725396
41 28.646215
42 28.607258
43 28.606157
44 28.600283
45 28.588768
46 28.529534
47 28.519831
48 28.475004
49 28.446636
50 28.427904
51 28.419632
52 28.388830
53 28.320481
54 28.301589
55 28.272314
56 28.239290
57 28.230804
58 28.194476
59 28.192287
60 27.971861
61 27.892424
62 27.846342
63 27.822049
64 27.771238
65 27.763800
66 27.656314
67 27.643847
68 27.639412
69 27.593719
70 27.587095
71 27.563652
72 27.532075
73 27.401475
74 27.398681
75 27.375068
76 27.252676
77 27.212327
78 27.209552
79 27.208663
80 27.186258
81 27.172256
82 27.161965
83 27.155895
84 27.116395
85 27.115530
86 27.046514
87 26.922814
88 26.916548
89 26.894785
90 26.884628
91 26.866581
92 26.831721
93 26.796532
94 26.740127
95 26.724900
96 26.680963
97 26.676765
98 26.643676
99 26.594349
100 26.552022
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #30 of 80
0% 100%
|==| DONE
Top 109 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #30 of 80
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.562 0.924 0.019 +24.14 4.17 0 3 32.67/ 32.67
2 4 0.687 0.327 0.120 +23.50 4.13 7 2 32.48/ 32.51
3 7 0.808 0.526 0.919 +22.47 3.86 12 2 31.26/ 31.28
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.135730 3
2 23.496998 2
3 22.470534 2
$$
SET #11 of 32 TRIAL #31 of 80
-----------------------------
Search Euler = 260.4 71.5 327.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5775
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3526 (4.54)
Highest Score (Z-score): 33.1423 (4.36)
Lowest Score (Z-score): -5.00338 (-4.05)
Finding symmetry equivalents...
Done
942 unique interpolated peaks in FTF
Storing points...
Done
942 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.852 0.995 0.119 33.2749 4.39
2 0.852 0.994 0.118 33.2733 4.39
3 0.530 0.924 0.958 32.3812 4.19
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.274856
2 33.273267
3 32.381172
4 32.340219
5 31.935873
6 31.902737
7 31.805674
8 30.833547
9 30.816586
10 30.716706
11 30.690451
12 30.429570
13 29.893210
14 29.743328
15 29.597919
16 29.560543
17 29.555064
18 29.551028
19 29.547852
20 29.347312
21 29.346971
22 28.900248
23 28.881723
24 28.634325
25 28.589439
26 28.463026
27 28.408495
28 28.365687
29 28.290043
30 28.269177
31 28.196420
32 28.181566
33 28.141061
34 28.067667
35 27.954165
36 27.894512
37 27.875995
38 27.871336
39 27.848135
40 27.783474
41 27.702249
42 27.616694
43 27.582629
44 27.513451
45 27.499676
46 27.489069
47 27.433830
48 27.424040
49 27.370569
50 27.152650
51 27.129370
52 27.047637
53 27.027919
54 26.917903
55 26.908692
56 26.903638
57 26.903267
58 26.888462
59 26.882957
60 26.873349
61 26.814571
62 26.811157
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #31 of 80
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #31 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.556 0.544 0.982 +24.11 4.07 0 1 31.81/ 31.81
2 3 0.530 0.924 0.958 +23.96 4.19 8 2 32.38/ 32.38
3 2 0.852 0.994 0.118 +23.82 4.39 8 2 33.27/ 33.27
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.106629 1
2 23.955282 2
3 23.818005 2
$$
SET #11 of 32 TRIAL #32 of 80
-----------------------------
Search Euler = 272.4 115.1 146.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4582
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0665 (4.86)
Highest Score (Z-score): 33.8144 (4.27)
Lowest Score (Z-score): -8.68356 (-4.48)
Finding symmetry equivalents...
Done
845 unique interpolated peaks in FTF
Storing points...
Done
845 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.182 0.402 0.972 34.0180 4.31
2 0.180 0.401 0.972 33.9798 4.31
3 0.720 0.856 0.971 33.8800 4.29
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.018037
2 33.979839
3 33.880037
4 33.879959
5 33.126778
6 33.120611
7 32.613197
8 32.579163
9 32.382606
10 32.203191
11 32.180082
12 31.458324
13 31.394708
14 31.221229
15 31.164359
16 31.137462
17 31.055722
18 30.988439
19 30.954773
20 30.767502
21 30.412026
22 30.403745
23 29.619867
24 29.611036
25 29.117902
26 29.075393
27 28.919996
28 28.916422
29 28.681626
30 28.648940
31 28.632223
32 28.618461
33 28.613671
34 28.534307
35 28.531075
36 28.144239
37 28.115279
38 27.980422
39 27.874119
40 27.790142
41 27.723847
42 27.721750
43 27.720813
44 27.706760
45 27.676415
46 27.632426
47 27.617058
48 27.586797
49 27.436557
50 27.424836
51 27.420522
52 27.419708
53 27.389343
54 27.318906
55 27.317458
56 27.310572
57 27.309410
58 27.231949
59 27.217494
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #32 of 80
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #32 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.180 0.401 0.972 +24.18 4.31 0 2 33.98/ 34.02
2 9 0.242 0.109 0.020 +24.17 3.98 7 1 32.38/ 32.38
3 11 0.953 0.119 0.192 +23.39 3.94 9 2 32.18/ 32.20
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.182615 2
2 24.169976 1
3 23.391360 2
$$
SET #11 of 32 TRIAL #33 of 80
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2549
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3557 (4.68)
Highest Score (Z-score): 35.7174 (4.78)
Lowest Score (Z-score): -6.83195 (-4.31)
Finding symmetry equivalents...
Done
964 unique interpolated peaks in FTF
Storing points...
Done
964 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.495 0.572 0.040 35.8055 4.80
2 0.494 0.571 0.039 35.7657 4.79
3 0.081 0.826 0.887 35.0784 4.64
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.805514
2 35.765670
3 35.078356
4 34.349053
5 33.914976
6 33.772909
7 33.714783
8 31.817771
9 31.646581
10 31.505566
11 31.450678
12 30.962842
13 30.904522
14 30.614014
15 30.059458
16 30.032339
17 29.900933
18 29.893767
19 29.830671
20 29.807373
21 29.568651
22 29.560431
23 29.493591
24 29.481003
25 29.119035
26 28.885861
27 28.854849
28 28.707861
29 28.701525
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #33 of 80
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #33 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.494 0.571 0.039 +27.33 4.79 0 2 35.77/ 35.81
2 3 0.081 0.826 0.887 +25.47 4.64 12 1 35.08/ 35.08
3 4 0.791 0.148 0.098 +24.45 4.49 10 2 34.35/ 34.35
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.327372 2
2 25.474089 1
3 24.448381 2
$$
SET #11 of 32 TRIAL #34 of 80
-----------------------------
Search Euler = 287.3 89.3 149.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2752
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.813 (4.61)
Highest Score (Z-score): 34.7239 (4.76)
Lowest Score (Z-score): -8.01285 (-4.52)
Finding symmetry equivalents...
Done
1238 unique interpolated peaks in FTF
Storing points...
Done
1238 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.380 0.506 0.061 34.8388 4.78
2 0.380 0.506 0.061 34.8262 4.78
3 0.924 0.546 0.096 30.5438 3.85
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.838813
2 34.826202
3 30.543783
4 30.531460
5 30.311614
6 30.267780
7 29.987674
8 29.884883
9 29.602970
10 29.578274
11 29.322587
12 29.309825
13 29.055753
14 29.054885
15 29.021089
16 28.782729
17 28.780895
18 28.632014
19 28.347962
20 28.250582
21 28.245336
22 28.218954
23 28.189056
24 28.097227
25 28.077176
26 27.949209
27 27.902801
28 27.873611
29 27.801844
30 27.777989
31 27.762697
32 27.738212
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #34 of 80
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #34 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.380 0.506 0.061 +26.11 4.78 0 2 34.83/ 34.84
2 3 0.924 0.546 0.096 +22.61 3.85 10 4 30.54/ 30.54
3 6 0.460 0.064 0.998 +22.13 3.79 10 3 30.27/ 30.31
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.109962 2
2 22.607223 4
3 22.133225 3
$$
SET #11 of 32 TRIAL #35 of 80
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4447
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9303 (4.69)
Highest Score (Z-score): 35.2581 (4.76)
Lowest Score (Z-score): -6.08242 (-4.05)
Finding symmetry equivalents...
Done
1079 unique interpolated peaks in FTF
Storing points...
Done
1079 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.937 0.835 0.906 35.2951 4.76
2 0.390 0.302 0.008 34.2285 4.54
3 0.376 0.292 0.006 33.8826 4.46
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.295100
2 34.228452
3 33.882559
4 33.590330
5 33.567374
6 32.352136
7 32.348493
8 31.781126
9 31.723945
10 31.697520
11 30.937447
12 30.762148
13 30.231581
14 30.086437
15 30.083239
16 30.005580
17 29.812390
18 29.747919
19 28.985298
20 28.946867
21 28.845732
22 28.813832
23 28.746592
24 28.546299
25 28.278215
26 28.202229
27 28.037671
28 28.030038
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #35 of 80
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #35 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.937 0.835 0.906 +26.23 4.76 0 1 35.30/ 35.30
2 2 0.390 0.302 0.008 +25.34 4.54 9 2 34.23/ 34.23
3 6 0.404 0.006 0.352 +24.21 4.14 13 2 32.35/ 32.35
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.233214 1
2 25.343246 2
3 24.205237 2
$$
SET #11 of 32 TRIAL #36 of 80
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7741
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8918 (4.89)
Highest Score (Z-score): 34.3759 (4.39)
Lowest Score (Z-score): -7.60638 (-4.19)
Finding symmetry equivalents...
Done
851 unique interpolated peaks in FTF
Storing points...
Done
851 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.673 0.018 0.097 34.4085 4.40
2 0.673 0.018 0.097 34.3867 4.39
3 0.251 0.038 0.002 34.3634 4.39
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.408529
2 34.386705
3 34.363422
4 34.339197
5 33.085038
6 33.078776
7 33.047422
8 32.233188
9 31.414598
10 31.400625
11 30.862629
12 30.857465
13 30.805622
14 30.778667
15 30.730221
16 30.715344
17 30.650777
18 30.621551
19 30.617723
20 30.582324
21 30.564729
22 30.421702
23 30.416258
24 30.046104
25 29.747805
26 29.539562
27 29.498518
28 29.378673
29 29.327284
30 29.323634
31 29.236351
32 29.230285
33 28.785583
34 28.725987
35 28.720328
36 28.638857
37 28.624866
38 28.620298
39 28.554432
40 28.550125
41 28.518439
42 28.342297
43 28.342100
44 28.325405
45 28.076499
46 28.053024
47 28.036265
48 27.994300
49 27.979478
50 27.948120
51 27.945340
52 27.747681
53 27.741140
54 27.598878
55 27.522741
56 27.461853
57 27.457079
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #36 of 80
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #36 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.673 0.018 0.097 +24.49 4.39 0 2 34.39/ 34.41
2 3 0.251 0.038 0.002 +24.49 4.39 9 2 34.36/ 34.36
3 6 0.431 0.940 0.886 +23.89 4.12 7 3 33.08/ 33.09
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.486710 2
2 24.485844 2
3 23.891103 3
$$
SET #11 of 32 TRIAL #37 of 80
-----------------------------
Search Euler = 60.1 176.1 284.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5108
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0951 (4.68)
Highest Score (Z-score): 33.8971 (4.45)
Lowest Score (Z-score): -5.68863 (-4.02)
Finding symmetry equivalents...
Done
1023 unique interpolated peaks in FTF
Storing points...
Done
1023 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.535 0.015 0.046 33.9973 4.47
2 0.535 0.015 0.046 33.9893 4.47
3 0.500 0.572 0.040 33.8185 4.43
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.997323
2 33.989304
3 33.818539
4 33.344495
5 33.323846
6 32.989061
7 32.283487
8 31.531286
9 31.358610
10 31.339156
11 31.338482
12 31.260873
13 30.824584
14 30.759374
15 30.389292
16 30.116003
17 29.493984
18 29.472988
19 29.400561
20 29.394152
21 29.340352
22 28.774140
23 28.764285
24 28.712474
25 28.579990
26 28.486920
27 28.460268
28 28.439726
29 28.376454
30 28.363486
31 28.335739
32 28.179783
33 28.174571
34 28.160272
35 28.106353
36 28.073060
37 28.069555
38 28.048335
39 28.027057
40 27.924783
41 27.903022
42 27.863865
43 27.837330
44 27.773634
45 27.773091
46 27.664480
47 27.640076
48 27.533496
49 27.332814
50 27.331185
51 27.321393
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #37 of 80
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #37 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.500 0.572 0.040 +25.11 4.43 0 1 33.82/ 33.82
2 1 0.535 0.015 0.046 +24.91 4.47 9 2 34.00/ 34.00
3 4 0.550 0.091 0.075 +23.76 4.33 10 2 33.34/ 33.34
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.110416 1
2 24.911250 2
3 23.761354 2
$$
SET #11 of 32 TRIAL #38 of 80
-----------------------------
Search Euler = 273.2 82.4 310.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.538
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6158 (4.55)
Highest Score (Z-score): 32.4602 (4.14)
Lowest Score (Z-score): -5.00027 (-4.09)
Finding symmetry equivalents...
Done
972 unique interpolated peaks in FTF
Storing points...
Done
972 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.433 0.880 0.469 32.6156 4.18
2 0.432 0.879 0.469 32.6095 4.17
3 0.346 0.293 0.801 32.4430 4.14
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.615635
2 32.609529
3 32.442962
4 32.435002
5 31.969823
6 31.937959
7 31.599352
8 31.460368
9 30.991364
10 30.942558
11 30.940318
12 30.328504
13 30.269102
14 30.255009
15 29.618415
16 29.595511
17 29.588593
18 29.586125
19 29.403236
20 29.396579
21 29.133050
22 29.098608
23 29.000887
24 28.923342
25 28.831330
26 28.812878
27 28.717986
28 28.711579
29 28.691993
30 28.684040
31 28.678473
32 28.595964
33 28.515790
34 28.505304
35 28.409966
36 28.406611
37 28.403124
38 28.390533
39 28.334985
40 28.271305
41 27.970891
42 27.967669
43 27.881841
44 27.823512
45 27.743813
46 27.718414
47 27.524039
48 27.422574
49 27.408392
50 27.379833
51 27.367270
52 27.359824
53 27.354681
54 27.201097
55 27.143863
56 27.087309
57 27.081177
58 27.041628
59 27.039397
60 27.035598
61 26.990478
62 26.981358
63 26.970511
64 26.951717
65 26.938720
66 26.897531
67 26.881142
68 26.873953
69 26.773834
70 26.723761
71 26.684403
72 26.616697
73 26.608959
74 26.607886
75 26.561605
76 26.529576
77 26.519142
78 26.515451
79 26.513691
80 26.507629
81 26.477467
82 26.449904
83 26.449887
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #38 of 80
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #38 of 80
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.346 0.293 0.801 +24.40 4.14 0 2 32.44/ 32.44
2 1 0.433 0.880 0.469 +22.30 4.18 12 3 32.62/ 32.62
3 13 0.986 0.361 0.957 +22.30 3.66 10 2 30.27/ 30.27
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.398810 2
2 22.304210 3
3 22.300176 2
$$
SET #11 of 32 TRIAL #39 of 80
-----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2869
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9711 (4.64)
Highest Score (Z-score): 33.8823 (4.51)
Lowest Score (Z-score): -4.25315 (-3.72)
Finding symmetry equivalents...
Done
987 unique interpolated peaks in FTF
Storing points...
Done
987 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.766 0.773 0.936 34.0318 4.54
2 0.271 0.168 0.190 33.1440 4.35
3 0.476 0.286 0.956 32.2274 4.15
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.031797
2 33.144028
3 32.227395
4 30.713205
5 30.174145
6 29.914850
7 29.853907
8 29.774295
9 29.771881
10 29.767875
11 29.753247
12 29.585616
13 29.561233
14 29.421709
15 29.419691
16 29.409111
17 29.191916
18 28.675207
19 28.595427
20 28.561373
21 28.549623
22 28.391519
23 28.374598
24 28.253374
25 28.191282
26 27.762597
27 27.641871
28 27.462091
29 27.415383
30 27.342664
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #39 of 80
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #39 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.766 0.773 0.936 +25.34 4.54 0 1 34.03/ 34.03
2 2 0.271 0.168 0.190 +24.40 4.35 10 1 33.14/ 33.14
3 3 0.476 0.286 0.956 +23.95 4.15 9 1 32.23/ 32.23
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.343063 1
2 24.398725 1
3 23.953354 1
$$
SET #11 of 32 TRIAL #40 of 80
-----------------------------
Search Euler = 141.6 18.6 104.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1647
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6217 (4.63)
Highest Score (Z-score): 31.6605 (4.11)
Lowest Score (Z-score): -4.80339 (-3.76)
Finding symmetry equivalents...
Done
956 unique interpolated peaks in FTF
Storing points...
Done
956 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.432 0.107 0.201 31.7511 4.13
2 0.433 0.108 0.200 31.7276 4.13
3 0.569 0.477 0.210 31.6297 4.11
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.751072
2 31.727570
3 31.629716
4 30.851566
5 30.367133
6 30.353649
7 30.304402
8 30.279464
9 30.238336
10 30.169611
11 29.080098
12 28.845628
13 28.836429
14 28.832389
15 28.184078
16 28.102901
17 28.054547
18 27.810999
19 27.587723
20 27.553565
21 27.474961
22 27.468794
23 27.400717
24 27.398033
25 27.392797
26 27.276408
27 27.263187
28 27.180270
29 27.175153
30 27.121744
31 27.115338
32 27.100125
33 27.057280
34 26.972208
35 26.930053
36 26.921145
37 26.885337
38 26.882313
39 26.874289
40 26.851877
41 26.841232
42 26.832850
43 26.825020
44 26.824534
45 26.813809
46 26.808088
47 26.805453
48 26.696526
49 26.682676
50 26.539123
51 26.538842
52 26.488100
53 26.474735
54 26.411938
55 26.324769
56 26.299417
57 26.297111
58 26.251984
59 26.251970
60 26.243538
61 26.238347
62 26.236994
63 26.209634
64 26.192729
65 26.167042
66 26.074859
67 26.061234
68 25.999320
69 25.862037
70 25.815383
71 25.770390
72 25.708648
73 25.699396
74 25.670303
75 25.658778
76 25.615595
77 25.598319
78 25.592685
79 25.569528
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #40 of 80
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #40 of 80
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.569 0.477 0.210 +23.59 4.11 0 1 31.63/ 31.63
2 2 0.433 0.108 0.200 +23.13 4.13 7 2 31.73/ 31.75
3 4 0.762 0.381 0.469 +22.17 3.94 9 1 30.85/ 30.85
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.589860 1
2 23.131537 2
3 22.166941 1
$$
SET #11 of 32 TRIAL #41 of 80
-----------------------------
Search Euler = 264.7 65.3 327.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1682
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3404 (4.57)
Highest Score (Z-score): 32.8368 (4.48)
Lowest Score (Z-score): -6.17018 (-4.05)
Finding symmetry equivalents...
Done
1027 unique interpolated peaks in FTF
Storing points...
Done
1027 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.378 0.250 0.158 32.9211 4.50
2 0.379 0.250 0.159 32.8735 4.49
3 0.864 0.997 0.111 31.1347 4.11
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.921089
2 32.873469
3 31.134736
4 31.129294
5 30.679331
6 30.665848
7 30.046984
8 30.038630
9 29.458814
10 29.220798
11 28.947749
12 28.813616
13 28.797087
14 28.769363
15 28.767772
16 28.679055
17 28.664380
18 28.304306
19 28.157163
20 28.092096
21 27.737733
22 27.729233
23 27.543606
24 27.496503
25 27.483083
26 27.475357
27 27.472817
28 27.388264
29 27.275425
30 27.221681
31 27.190832
32 27.101762
33 26.886355
34 26.869176
35 26.707923
36 26.706636
37 26.698524
38 26.694163
39 26.608535
40 26.574875
41 26.549199
42 26.517181
43 26.505019
44 26.499481
45 26.481212
46 26.442672
47 26.428168
48 26.425346
49 26.390518
50 26.349521
51 26.339410
52 26.333864
53 26.332258
54 26.293538
55 26.292084
56 26.274764
57 26.270761
58 26.244380
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #41 of 80
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #41 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.378 0.250 0.158 +25.72 4.50 0 2 32.92/ 32.92
2 6 0.559 0.548 0.979 +23.11 4.01 8 2 30.67/ 30.68
3 3 0.864 0.997 0.111 +21.53 4.11 9 2 31.13/ 31.13
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.720983 2
2 23.105708 2
3 21.528701 2
$$
SET #11 of 32 TRIAL #42 of 80
-----------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6089
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9263 (4.67)
Highest Score (Z-score): 34.0915 (4.54)
Lowest Score (Z-score): -4.39092 (-3.71)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.948 0.832 0.903 34.2657 4.57
2 0.949 0.832 0.903 34.2314 4.57
3 0.345 0.288 0.014 33.6185 4.43
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.265738
2 34.231432
3 33.618494
4 33.356575
5 32.131460
6 32.097210
7 31.467646
8 31.019456
9 31.012714
10 30.187607
11 30.170723
12 29.926100
13 29.495506
14 29.462357
15 29.437205
16 29.305554
17 29.241626
18 28.982140
19 28.382195
20 28.370662
21 28.365476
22 28.192613
23 28.125585
24 28.050667
25 28.025345
26 28.023695
27 28.008376
28 27.806373
29 27.782818
30 27.773351
31 27.759030
32 27.719634
33 27.644703
34 27.615234
35 27.604645
36 27.492767
37 27.486653
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #42 of 80
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #42 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.948 0.832 0.903 +25.40 4.57 0 2 34.27/ 34.27
2 3 0.345 0.288 0.014 +25.17 4.43 9 2 33.62/ 33.62
3 6 0.638 0.987 0.980 +22.19 4.11 9 2 32.10/ 32.13
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.403286 2
2 25.168317 2
3 22.194871 2
$$
SET #11 of 32 TRIAL #43 of 80
-----------------------------
Search Euler = 164.1 177.3 30.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4719
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2003 (4.79)
Highest Score (Z-score): 34.9817 (4.76)
Lowest Score (Z-score): -7.54752 (-4.13)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.532 0.005 0.032 35.1500 4.80
2 0.551 0.099 0.069 33.1289 4.37
3 0.971 0.429 0.953 32.1455 4.17
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.149990
2 33.128868
3 32.145527
4 32.132682
5 30.981473
6 30.964923
7 30.762662
8 29.536127
9 29.515718
10 29.465014
11 29.434541
12 29.183059
13 29.182451
14 29.166446
15 29.109713
16 28.878008
17 28.775482
18 28.769170
19 28.543631
20 28.542464
21 28.406977
22 28.359749
23 28.317859
24 28.294759
25 28.174587
26 28.154276
27 28.115794
28 28.112934
29 28.111398
30 28.107028
31 28.099591
32 28.078537
33 28.055622
34 27.799524
35 27.728196
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #43 of 80
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #43 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.532 0.005 0.032 +26.30 4.80 0 1 35.15/ 35.15
2 3 0.971 0.429 0.953 +22.95 4.17 10 2 32.15/ 32.15
3 2 0.551 0.099 0.069 +22.91 4.37 2 1 33.13/ 33.13
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.303090 1
2 22.948251 2
3 22.913347 1
$$
SET #11 of 32 TRIAL #44 of 80
-----------------------------
Search Euler = 193.5 7.3 216.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1031
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9893 (4.78)
Highest Score (Z-score): 31.4204 (4.06)
Lowest Score (Z-score): -10.2426 (-4.65)
Finding symmetry equivalents...
Done
1020 unique interpolated peaks in FTF
Storing points...
Done
1020 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 100 sites over 67.5% of top
100 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.941 0.959 0.043 31.4999 4.08
2 0.939 0.958 0.042 31.4626 4.07
3 0.683 0.471 0.013 30.7373 3.92
#SITES = 100: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.499872
2 31.462557
3 30.737347
4 30.681192
5 30.055489
6 29.920401
7 29.790857
8 29.764549
9 29.760252
10 29.679885
11 29.587921
12 29.479019
13 29.461535
14 29.392592
15 29.379878
16 29.369893
17 29.282834
18 29.245384
19 29.238497
20 29.150454
21 28.958832
22 28.953458
23 28.813470
24 28.802544
25 28.754315
26 28.698082
27 28.572656
28 28.540056
29 28.518280
30 28.477212
31 28.469674
32 28.371564
33 28.297824
34 28.270173
35 28.178155
36 27.755241
37 27.700641
38 27.693269
39 27.580101
40 27.552297
41 27.538406
42 27.532511
43 27.530795
44 27.530374
45 27.480467
46 27.249600
47 27.062576
48 27.006433
49 26.966269
50 26.927420
51 26.918444
52 26.729385
53 26.699990
54 26.697174
55 26.528670
56 26.465689
57 26.463287
58 26.446286
59 26.408581
60 26.271724
61 26.251326
62 26.248719
63 26.193563
64 26.186855
65 26.176864
66 26.035503
67 25.998487
68 25.969419
69 25.945943
70 25.942833
71 25.932182
72 25.913895
73 25.900049
74 25.884142
75 25.850355
76 25.818542
77 25.795642
78 25.794062
79 25.759042
80 25.743588
81 25.727705
82 25.723332
83 25.722219
84 25.703460
85 25.671198
86 25.662616
87 25.648517
88 25.593021
89 25.584304
90 25.435321
91 25.432824
92 25.428869
93 25.403605
94 25.387035
95 25.353058
96 25.350374
97 25.308586
98 25.300212
99 25.253811
100 25.240947
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #44 of 80
0% 100%
|==| DONE
Top 100 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #44 of 80
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.941 0.959 0.043 +21.56 4.08 0 2 31.50/ 31.50
2 8 0.343 0.737 0.427 +21.16 3.72 15 2 29.76/ 29.76
3 4 0.771 0.457 0.028 +21.06 3.91 9 1 30.68/ 30.68
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.561128 2
2 21.157670 2
3 21.056686 1
$$
SET #11 of 32 TRIAL #45 of 80
-----------------------------
Search Euler = 284.9 86.0 146.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2905
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7282 (4.52)
Highest Score (Z-score): 34.2602 (4.76)
Lowest Score (Z-score): -8.22226 (-4.63)
Finding symmetry equivalents...
Done
1201 unique interpolated peaks in FTF
Storing points...
Done
1201 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.375 0.496 0.054 34.4342 4.80
2 0.451 0.063 0.999 34.0668 4.72
3 0.939 0.557 0.097 30.7293 3.98
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.434186
2 34.066774
3 30.729283
4 30.698205
5 29.202718
6 29.195658
7 29.178481
8 28.246002
9 28.220197
10 28.056341
11 28.051808
12 28.038694
13 28.035424
14 27.988923
15 27.901298
16 27.896170
17 27.833069
18 27.827094
19 27.821746
20 27.556461
21 27.381994
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #45 of 80
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #45 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.375 0.496 0.054 +25.61 4.80 0 1 34.43/ 34.43
2 2 0.451 0.063 0.999 +25.57 4.72 10 1 34.07/ 34.07
3 4 0.938 0.556 0.096 +22.24 3.97 10 2 30.70/ 30.73
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.609706 1
2 25.571458 1
3 22.243672 2
$$
SET #11 of 32 TRIAL #46 of 80
-----------------------------
Search Euler = 100.3 25.9 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3122
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8415 (4.63)
Highest Score (Z-score): 34.8045 (4.75)
Lowest Score (Z-score): -5.54373 (-3.97)
Finding symmetry equivalents...
Done
982 unique interpolated peaks in FTF
Storing points...
Done
982 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.271 0.165 0.194 34.8557 4.76
2 0.272 0.165 0.194 34.8341 4.75
3 0.763 0.785 0.948 34.5778 4.70
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.855660
2 34.834149
3 34.577833
4 32.580746
5 32.572239
6 31.106539
7 30.448732
8 30.364265
9 30.214596
10 30.214139
11 30.039826
12 29.921930
13 29.881621
14 29.666938
15 29.636645
16 29.575803
17 29.563560
18 28.892508
19 28.766390
20 28.547153
21 28.519039
22 28.422455
23 28.412160
24 28.145679
25 28.027110
26 28.012574
27 27.979556
28 27.965376
29 27.951988
30 27.875835
31 27.859028
32 27.839969
33 27.799105
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #46 of 80
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #46 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.272 0.165 0.194 +26.34 4.75 0 2 34.83/ 34.86
2 3 0.763 0.785 0.948 +25.77 4.70 10 1 34.58/ 34.58
3 5 0.487 0.125 0.208 +24.01 4.26 5 2 32.57/ 32.58
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.344633 2
2 25.766683 1
3 24.013128 2
$$
SET #11 of 32 TRIAL #47 of 80
-----------------------------
Search Euler = 321.0 23.6 105.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4763
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4546 (4.76)
Highest Score (Z-score): 31.7989 (4.06)
Lowest Score (Z-score): -5.84921 (-3.85)
Finding symmetry equivalents...
Done
926 unique interpolated peaks in FTF
Storing points...
Done
926 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.342 0.617 0.938 31.9403 4.09
2 0.341 0.616 0.938 31.9245 4.09
3 0.596 0.989 0.508 31.8815 4.08
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.940322
2 31.924479
3 31.881513
4 31.331964
5 31.315171
6 30.948366
7 30.893073
8 30.125103
9 29.790171
10 29.771860
11 29.695434
12 29.674271
13 29.566567
14 29.437156
15 29.375411
16 29.252918
17 29.149716
18 29.098557
19 29.087589
20 29.023011
21 29.006065
22 28.884525
23 28.715726
24 28.518144
25 28.513042
26 28.451913
27 28.178547
28 28.166325
29 28.057859
30 28.013490
31 27.996251
32 27.993160
33 27.992204
34 27.988934
35 27.977365
36 27.966048
37 27.935697
38 27.917373
39 27.907737
40 27.862932
41 27.802872
42 27.604024
43 27.584651
44 27.580088
45 27.556122
46 27.513043
47 27.300057
48 27.082391
49 27.066121
50 26.823168
51 26.818963
52 26.795927
53 26.646288
54 26.639599
55 26.545156
56 26.394983
57 26.375170
58 26.360731
59 26.350536
60 26.228158
61 26.226272
62 26.212423
63 26.198417
64 26.178397
65 26.032730
66 25.996144
67 25.995783
68 25.896441
69 25.840113
70 25.827320
71 25.821707
72 25.776353
73 25.704866
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #47 of 80
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #47 of 80
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.342 0.617 0.938 +23.35 4.09 0 2 31.94/ 31.94
2 5 0.640 0.861 0.125 +22.67 3.96 6 2 31.32/ 31.32
3 4 0.092 0.477 0.157 +22.44 3.97 8 1 31.33/ 31.33
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.351454 2
2 22.667740 2
3 22.439666 1
$$
SET #11 of 32 TRIAL #48 of 80
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4325
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7447 (4.74)
Highest Score (Z-score): 36.0857 (4.92)
Lowest Score (Z-score): -6.44492 (-4.05)
Finding symmetry equivalents...
Done
1040 unique interpolated peaks in FTF
Storing points...
Done
1040 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.513 0.572 0.048 36.3046 4.97
2 0.501 0.563 0.044 35.8293 4.87
3 0.802 0.153 0.112 35.4392 4.78
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.304598
2 35.829282
3 35.439250
4 33.880031
5 31.670264
6 31.423628
7 31.300517
8 31.186362
9 30.460746
10 30.253136
11 30.210410
12 29.949760
13 29.913437
14 29.529063
15 29.450954
16 29.268908
17 29.035093
18 28.921336
19 28.916456
20 28.909322
21 28.877084
22 28.857444
23 28.748605
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #48 of 80
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #48 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.501 0.563 0.044 +27.29 4.87 0 2 35.83/ 36.30
2 3 0.802 0.153 0.112 +24.92 4.78 10 1 35.44/ 35.44
3 4 0.082 0.827 0.890 +23.90 4.46 12 1 33.88/ 33.88
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.288690 2
2 24.921705 1
3 23.904135 1
$$
SET #11 of 32 TRIAL #49 of 80
-----------------------------
Search Euler = 43.0 171.8 260.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.566
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6184 (4.62)
Highest Score (Z-score): 33.644 (4.55)
Lowest Score (Z-score): -8.06161 (-4.47)
Finding symmetry equivalents...
Done
1006 unique interpolated peaks in FTF
Storing points...
Done
1006 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.530 0.043 0.061 33.8704 4.60
2 0.529 0.043 0.061 33.8485 4.59
3 0.481 0.573 0.035 33.2601 4.46
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.870422
2 33.848539
3 33.260060
4 33.234816
5 32.401822
6 31.845220
7 31.280557
8 31.262255
9 30.876372
10 30.739746
11 30.447318
12 29.852099
13 29.603611
14 29.511812
15 29.361610
16 29.320717
17 29.244804
18 29.227589
19 28.751608
20 28.593895
21 28.325090
22 27.837306
23 27.656627
24 27.644953
25 27.518903
26 27.493536
27 27.016099
28 26.993129
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #49 of 80
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #49 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.480 0.572 0.034 +25.16 4.46 0 2 33.23/ 33.26
2 2 0.529 0.043 0.061 +24.77 4.59 9 2 33.85/ 33.87
3 5 0.090 0.837 0.886 +22.77 4.28 13 2 32.40/ 32.40
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.160811 2
2 24.768866 2
3 22.766015 2
$$
SET #11 of 32 TRIAL #50 of 80
-----------------------------
Search Euler = 131.1 23.1 117.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3073
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1699 (4.67)
Highest Score (Z-score): 32.3944 (4.33)
Lowest Score (Z-score): -5.6466 (-3.82)
Finding symmetry equivalents...
Done
985 unique interpolated peaks in FTF
Storing points...
Done
985 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.560 0.471 0.207 32.5353 4.36
2 0.559 0.471 0.207 32.5068 4.36
3 0.006 0.124 0.532 32.1403 4.28
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.535310
2 32.506812
3 32.140318
4 31.625426
5 31.596474
6 31.063353
7 30.043395
8 29.671020
9 29.651277
10 29.383328
11 28.632333
12 28.625066
13 28.611274
14 28.607598
15 28.441363
16 28.440614
17 28.261953
18 28.058815
19 28.038912
20 27.898836
21 27.866787
22 27.866587
23 27.864427
24 27.848791
25 27.802566
26 27.799651
27 27.753922
28 27.721420
29 27.684609
30 27.490704
31 27.479222
32 27.413137
33 27.357970
34 27.354856
35 27.271991
36 27.254229
37 27.195410
38 27.134305
39 27.016012
40 26.978508
41 26.969364
42 26.918270
43 26.841344
44 26.775063
45 26.757643
46 26.721238
47 26.715608
48 26.665223
49 26.652040
50 26.548703
51 26.546079
52 26.543279
53 26.543090
54 26.521597
55 26.458079
56 26.439003
57 26.420367
58 26.297723
59 26.294367
60 26.259821
61 26.213756
62 26.194017
63 26.192806
64 26.162022
65 26.086260
66 26.058719
67 26.051648
68 26.051188
69 26.013129
70 25.973458
71 25.932573
72 25.920669
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #50 of 80
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #50 of 80
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.559 0.471 0.207 +24.35 4.36 0 2 32.51/ 32.54
2 3 0.006 0.124 0.532 +23.99 4.28 13 1 32.14/ 32.14
3 5 0.428 0.103 0.198 +22.71 4.16 7 3 31.60/ 31.63
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.347347 2
2 23.985623 1
3 22.714870 3
$$
SET #11 of 32 TRIAL #51 of 80
-----------------------------
Search Euler = 81.2 173.6 296.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8782
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6571 (4.61)
Highest Score (Z-score): 33.2299 (4.46)
Lowest Score (Z-score): -10.4038 (-5.00)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.531 0.046 0.060 33.4487 4.51
2 0.531 0.045 0.060 33.4487 4.51
3 0.484 0.578 0.039 31.3197 4.05
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.448708
2 33.448666
3 31.319748
4 31.222624
5 31.088649
6 31.045445
7 30.898939
8 30.891943
9 30.864104
10 30.848240
11 30.502125
12 30.405984
13 29.632471
14 29.628426
15 29.416029
16 29.131649
17 28.952304
18 28.938985
19 28.789727
20 28.775119
21 28.646256
22 28.623292
23 28.378652
24 28.374128
25 28.100956
26 28.096291
27 28.056270
28 28.028088
29 27.954699
30 27.935992
31 27.862886
32 27.841435
33 27.822532
34 27.724507
35 27.701599
36 27.660674
37 27.405478
38 27.309903
39 27.252227
40 27.212838
41 27.014745
42 26.767584
43 26.744594
44 26.703396
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #51 of 80
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #51 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.531 0.046 0.060 +24.17 4.51 0 2 33.45/ 33.45
2 4 0.482 0.577 0.038 +22.62 4.03 9 3 31.22/ 31.32
3 9 0.078 0.759 0.822 +21.40 3.95 9 2 30.86/ 30.86
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.170717 2
2 22.621781 3
3 21.404186 2
$$
SET #11 of 32 TRIAL #52 of 80
-----------------------------
Search Euler = 95.7 38.4 134.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8616
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3392 (4.64)
Highest Score (Z-score): 35.3371 (4.96)
Lowest Score (Z-score): -6.93273 (-4.15)
Finding symmetry equivalents...
Done
964 unique interpolated peaks in FTF
Storing points...
Done
964 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.760 0.760 0.923 35.3891 4.97
2 0.761 0.760 0.922 35.3296 4.95
3 0.495 0.823 0.879 31.0041 4.02
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.389084
2 35.329612
3 31.004150
4 30.487096
5 30.195992
6 30.180171
7 29.893320
8 29.386314
9 29.343838
10 29.277088
11 29.175849
12 28.835018
13 28.613163
14 28.613155
15 28.160030
16 28.142045
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #52 of 80
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #52 of 80
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.760 0.760 0.923 +26.87 4.97 0 2 35.39/ 35.39
2 3 0.495 0.823 0.879 +22.19 4.02 6 1 31.00/ 31.00
3 4 0.047 0.166 0.206 +21.63 3.91 9 1 30.49/ 30.49
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.866585 2
2 22.189301 1
3 21.627182 1
$$
SET #11 of 32 TRIAL #53 of 80
-----------------------------
Search Euler = 285.8 80.8 145.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3691
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6952 (4.44)
Highest Score (Z-score): 34.4815 (4.91)
Lowest Score (Z-score): -8.60163 (-4.80)
Finding symmetry equivalents...
Done
1209 unique interpolated peaks in FTF
Storing points...
Done
1209 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.448 0.061 0.995 34.6247 4.94
2 0.448 0.061 0.996 34.6235 4.94
3 0.373 0.492 0.051 32.7890 4.53
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.624691
2 34.623491
3 32.788969
4 31.054853
5 31.049937
6 30.209347
7 30.187282
8 29.106424
9 28.582794
10 28.431336
11 28.291348
12 28.205014
13 27.538408
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #53 of 80
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #53 of 80
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.448 0.061 0.995 +26.36 4.94 0 2 34.62/ 34.62
2 3 0.373 0.492 0.051 +24.04 4.53 10 1 32.79/ 32.79
3 5 0.942 0.559 0.092 +22.48 4.14 10 2 31.05/ 31.05
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.357669 2
2 24.036099 1
3 22.479624 2
$$
SET #11 of 32 TRIAL #54 of 80
-----------------------------
Search Euler = 108.4 19.2 119.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1154
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2704 (4.65)
Highest Score (Z-score): 33.5293 (4.57)
Lowest Score (Z-score): -6.81495 (-4.10)
Finding symmetry equivalents...
Done
974 unique interpolated peaks in FTF
Storing points...
Done
974 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.267 0.159 0.197 33.5919 4.58
2 0.267 0.159 0.197 33.5902 4.58
3 0.267 0.160 0.197 33.5722 4.58
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.591950
2 33.590153
3 33.572247
4 33.178395
5 32.684998
6 32.656902
7 31.391558
8 31.076861
9 31.075261
10 31.059864
11 31.012810
12 30.965335
13 30.935350
14 30.317766
15 30.296459
16 29.509272
17 29.466210
18 28.959832
19 28.745280
20 28.720593
21 28.604188
22 28.592960
23 28.519069
24 28.514683
25 28.512850
26 28.501441
27 28.217730
28 28.031128
29 27.649098
30 27.641769
31 27.629967
32 27.436984
33 27.400754
34 27.346942
35 27.283002
36 27.209073
37 27.208697
38 27.132185
39 27.105726
40 27.105489
41 27.100987
42 26.754558
43 26.716257
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #54 of 80
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #54 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.267 0.160 0.197 +25.18 4.58 0 4 33.57/ 33.59
2 6 0.763 0.789 0.948 +23.83 4.38 10 1 32.66/ 32.66
3 5 0.483 0.128 0.219 +23.82 4.39 5 1 32.68/ 32.68
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.183942 4
2 23.827859 1
3 23.816000 1
$$
SET #11 of 32 TRIAL #55 of 80
-----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.615
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8044 (4.95)
Highest Score (Z-score): 34.4524 (4.77)
Lowest Score (Z-score): -9.99654 (-4.20)
Finding symmetry equivalents...
Done
819 unique interpolated peaks in FTF
Storing points...
Done
819 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.562 0.774 0.899 34.5146 4.79
2 0.349 0.914 0.974 33.7043 4.62
3 0.321 0.990 0.980 32.2941 4.34
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.514586
2 33.704327
3 32.294135
4 31.362493
5 31.349275
6 30.203991
7 30.108507
8 30.108406
9 29.055489
10 29.028213
11 28.667264
12 28.492918
13 28.142941
14 28.140173
15 28.071046
16 27.889119
17 27.686892
18 27.628688
19 27.069785
20 27.003309
21 26.986077
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #55 of 80
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #55 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.349 0.914 0.974 +24.76 4.62 0 1 33.70/ 33.70
2 1 0.562 0.774 0.899 +24.76 4.79 7 1 34.51/ 34.51
3 3 0.321 0.990 0.980 +23.09 4.34 2 1 32.29/ 32.29
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.761251 1
2 24.760700 1
3 23.090977 1
$$
SET #11 of 32 TRIAL #56 of 80
-----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5053
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4292 (4.76)
Highest Score (Z-score): 33.9365 (4.51)
Lowest Score (Z-score): -8.19739 (-4.33)
Finding symmetry equivalents...
Done
1052 unique interpolated peaks in FTF
Storing points...
Done
1052 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.826 0.950 0.999 34.0544 4.54
2 0.074 0.813 0.888 32.3371 4.18
3 0.525 0.571 0.045 32.0605 4.12
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.054355
2 32.337140
3 32.060516
4 31.895149
5 31.862424
6 31.820043
7 31.630195
8 31.380568
9 31.061115
10 30.980791
11 30.709893
12 29.984933
13 29.485177
14 29.225583
15 29.225128
16 29.212881
17 28.907594
18 28.887095
19 28.541268
20 28.289722
21 28.237245
22 28.201024
23 28.148793
24 28.121346
25 28.110904
26 28.069110
27 28.046491
28 27.562552
29 27.535137
30 27.329537
31 27.237084
32 27.204821
33 27.203985
34 27.201802
35 27.199669
36 27.181597
37 27.171554
38 27.146223
39 27.145407
40 27.135082
41 27.103645
42 27.084900
43 27.044370
44 27.037867
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #56 of 80
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #56 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.826 0.950 0.999 +24.03 4.54 0 1 34.05/ 34.05
2 7 0.513 0.562 0.042 +22.90 4.03 8 2 31.63/ 32.06
3 8 0.577 0.100 0.093 +22.88 3.98 8 1 31.38/ 31.38
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.027414 1
2 22.899179 2
3 22.878889 1
$$
SET #11 of 32 TRIAL #57 of 80
-----------------------------
Search Euler = 123.9 174.7 346.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4482
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2346 (4.69)
Highest Score (Z-score): 33.9511 (4.64)
Lowest Score (Z-score): -9.02298 (-4.54)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.074 0.756 0.818 34.1324 4.67
2 0.072 0.755 0.817 34.1051 4.67
3 0.535 0.020 0.040 33.2258 4.48
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.132410
2 34.105131
3 33.225776
4 33.222725
5 33.059605
6 31.585243
7 31.062815
8 31.042644
9 30.248835
10 30.191848
11 30.100498
12 30.076997
13 29.698783
14 29.451304
15 29.286194
16 29.258397
17 29.098934
18 29.088307
19 28.559958
20 28.555474
21 28.415847
22 28.414015
23 28.345412
24 28.317320
25 27.885605
26 27.859537
27 27.504368
28 27.460484
29 27.433102
30 27.414765
31 27.345137
32 27.340936
33 27.113925
34 27.101564
35 27.071840
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #57 of 80
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #57 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.072 0.755 0.817 +24.52 4.67 0 2 34.11/ 34.13
2 4 0.535 0.018 0.039 +24.47 4.48 9 2 33.22/ 33.23
3 5 0.496 0.578 0.045 +24.10 4.45 13 1 33.06/ 33.06
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.515796 2
2 24.465761 2
3 24.103975 1
$$
SET #11 of 32 TRIAL #58 of 80
-----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6756
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2883 (4.72)
Highest Score (Z-score): 35.6444 (4.95)
Lowest Score (Z-score): -8.85067 (-4.48)
Finding symmetry equivalents...
Done
898 unique interpolated peaks in FTF
Storing points...
Done
898 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.283 0.167 0.188 35.8539 4.99
2 0.284 0.167 0.188 35.8364 4.99
3 0.547 0.876 0.019 33.5956 4.52
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.853932
2 35.836434
3 33.595610
4 33.580709
5 33.389889
6 32.903366
7 31.100553
8 30.403922
9 30.383069
10 29.752776
11 29.404608
12 29.315294
13 28.565521
14 28.547030
15 28.492358
16 28.480219
17 28.472443
18 28.287671
19 28.267845
20 28.233621
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #58 of 80
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #58 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.283 0.167 0.188 +26.72 4.99 0 2 35.85/ 35.85
2 5 0.773 0.777 0.942 +24.62 4.47 10 2 33.39/ 33.39
3 4 0.547 0.876 0.018 +23.51 4.51 11 2 33.58/ 33.60
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.715485 2
2 24.621290 2
3 23.510700 2
$$
SET #11 of 32 TRIAL #59 of 80
-----------------------------
Search Euler = 273.1 60.3 320.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6481
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8822 (4.59)
Highest Score (Z-score): 30.9312 (4.15)
Lowest Score (Z-score): -7.35065 (-4.19)
Finding symmetry equivalents...
Done
1153 unique interpolated peaks in FTF
Storing points...
Done
1153 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 88 sites over 67.5% of top
88 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.370 0.251 0.152 31.0793 4.18
2 0.371 0.252 0.152 31.0243 4.17
3 0.359 0.240 0.148 30.4717 4.05
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.079347
2 31.024327
3 30.471709
4 29.691979
5 29.673664
6 29.321456
7 29.233682
8 29.174826
9 28.879429
10 28.874345
11 28.828056
12 28.809860
13 28.762643
14 28.674208
15 28.201406
16 27.993301
17 27.976791
18 27.902583
19 27.882415
20 27.699598
21 27.551571
22 27.482307
23 27.473641
24 27.471946
25 27.367505
26 27.359484
27 27.315494
28 27.185971
29 27.151293
30 27.079838
31 27.029150
32 26.990284
33 26.938427
34 26.902018
35 26.690417
36 26.543647
37 26.486840
38 26.469433
39 26.401407
40 26.305280
41 26.269171
42 26.260748
43 26.063691
44 26.062863
45 25.992772
46 25.985670
47 25.960272
48 25.931518
49 25.902200
50 25.877483
51 25.861913
52 25.826890
53 25.825915
54 25.821009
55 25.716585
56 25.684851
57 25.670185
58 25.616669
59 25.585520
60 25.583375
61 25.551882
62 25.546132
63 25.520368
64 25.511178
65 25.449062
66 25.431396
67 25.418313
68 25.404961
69 25.302339
70 25.261818
71 25.254058
72 25.248909
73 25.204775
74 25.160733
75 25.131861
76 25.126136
77 25.115640
78 25.070440
79 25.025904
80 24.949969
81 24.925163
82 24.915613
83 24.912217
84 24.910062
85 24.901371
86 24.898632
87 24.889042
88 24.878001
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #59 of 80
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #59 of 80
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.370 0.251 0.152 +23.34 4.18 0 3 31.08/ 31.08
2 7 0.669 0.752 0.798 +21.35 3.78 14 1 29.23/ 29.23
3 6 0.069 0.926 0.038 +21.15 3.80 6 2 29.32/ 29.32
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.343801 3
2 21.349215 1
3 21.148873 2
$$
SET #11 of 32 TRIAL #60 of 80
-----------------------------
Search Euler = 289.6 97.6 154.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4334
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.684 (4.69)
Highest Score (Z-score): 33.296 (4.60)
Lowest Score (Z-score): -5.9206 (-3.75)
Finding symmetry equivalents...
Done
1034 unique interpolated peaks in FTF
Storing points...
Done
1034 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.415 0.025 0.465 33.5631 4.66
2 0.415 0.025 0.465 33.5429 4.66
3 0.691 0.139 0.166 30.2028 3.95
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.563073
2 33.542871
3 30.202807
4 30.195103
5 30.130727
6 29.423403
7 29.382901
8 29.051476
9 28.435437
10 28.229583
11 28.227231
12 28.223144
13 28.095957
14 28.072838
15 27.893368
16 27.882316
17 27.873100
18 27.833877
19 27.827113
20 27.824913
21 27.660750
22 27.657711
23 27.631208
24 27.587228
25 27.347123
26 27.238149
27 27.154582
28 27.048975
29 27.031643
30 26.970201
31 26.837658
32 26.814849
33 26.717701
34 26.672611
35 26.640504
36 26.637154
37 26.511272
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #60 of 80
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #60 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.415 0.025 0.465 +26.27 4.66 0 2 33.56/ 33.56
2 4 0.691 0.138 0.165 +21.84 3.94 10 2 30.20/ 30.20
3 6 0.981 0.415 0.187 +21.60 3.78 12 2 29.42/ 29.42
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.268708 2
2 21.842897 2
3 21.601365 2
$$
SET #11 of 32 TRIAL #61 of 80
-----------------------------
Search Euler = 108.0 13.8 120.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.038
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9824 (4.68)
Highest Score (Z-score): 33.1724 (4.53)
Lowest Score (Z-score): -10.5228 (-4.81)
Finding symmetry equivalents...
Done
1091 unique interpolated peaks in FTF
Storing points...
Done
1091 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.552 0.923 0.029 33.3127 4.56
2 0.553 0.923 0.030 33.2620 4.55
3 0.269 0.156 0.198 33.0656 4.50
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.312713
2 33.261983
3 33.065591
4 32.509269
5 32.453484
6 31.463075
7 31.033173
8 30.791186
9 30.522552
10 30.503553
11 29.694798
12 29.677784
13 29.628923
14 29.602783
15 29.591640
16 28.560670
17 27.838811
18 27.621082
19 27.607731
20 27.145279
21 27.112127
22 27.069597
23 27.044378
24 26.833363
25 26.726349
26 26.717900
27 26.691501
28 26.659947
29 26.569790
30 26.550228
31 26.533386
32 26.445487
33 26.405541
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #61 of 80
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #61 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.269 0.156 0.198 +24.52 4.50 0 2 33.07/ 33.07
2 1 0.552 0.923 0.029 +23.98 4.56 10 2 33.31/ 33.31
3 6 0.481 0.130 0.224 +22.48 4.16 5 1 31.46/ 31.46
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.518973 2
2 23.978867 2
3 22.481713 1
$$
SET #11 of 32 TRIAL #62 of 80
-----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.04
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1095 (4.78)
Highest Score (Z-score): 32.1942 (4.21)
Lowest Score (Z-score): -5.90247 (-3.77)
Finding symmetry equivalents...
Done
963 unique interpolated peaks in FTF
Storing points...
Done
963 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.944 0.828 0.901 32.3414 4.24
2 0.945 0.828 0.901 32.3116 4.23
3 0.353 0.296 0.015 32.2964 4.23
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.341355
2 32.311559
3 32.296441
4 31.779933
5 31.761375
6 31.268832
7 31.222633
8 30.655950
9 30.459630
10 30.457932
11 30.295223
12 30.103269
13 30.053682
14 29.922304
15 29.878835
16 29.775538
17 29.047270
18 28.988531
19 28.379447
20 28.360873
21 28.009561
22 27.981731
23 27.876357
24 27.755452
25 27.737315
26 27.735138
27 27.710177
28 27.701429
29 27.689781
30 27.568008
31 27.514339
32 27.485307
33 27.373723
34 27.343028
35 27.252393
36 27.150220
37 27.134524
38 27.128350
39 27.085951
40 27.066736
41 27.039398
42 27.008225
43 26.994942
44 26.959774
45 26.923868
46 26.756640
47 26.736763
48 26.711952
49 26.708699
50 26.486465
51 26.483793
52 26.434833
53 26.397215
54 26.331214
55 26.320107
56 26.314691
57 26.305698
58 26.304733
59 26.165694
60 26.163389
61 26.159743
62 26.147834
63 26.127814
64 26.123924
65 26.088372
66 26.004821
67 25.862902
68 25.860025
69 25.854204
70 25.848223
71 25.843433
72 25.834652
73 25.819601
74 25.805644
75 25.785906
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #62 of 80
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #62 of 80
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.353 0.296 0.015 +23.52 4.23 0 1 32.30/ 32.30
2 1 0.944 0.828 0.901 +23.37 4.24 9 2 32.34/ 32.34
3 7 0.328 0.495 0.111 +23.10 4.00 5 2 31.22/ 31.27
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.517964 1
2 23.374565 2
3 23.104176 2
$$
SET #11 of 32 TRIAL #63 of 80
-----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5976
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7927 (4.84)
Highest Score (Z-score): 31.6519 (4.10)
Lowest Score (Z-score): -7.41809 (-3.97)
Finding symmetry equivalents...
Done
1084 unique interpolated peaks in FTF
Storing points...
Done
1084 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 113 sites over 67.5% of top
113 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.960 0.119 0.541 31.7400 4.12
2 0.766 0.991 0.187 31.3178 4.03
3 0.765 0.990 0.186 31.3016 4.03
#SITES = 113: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.740006
2 31.317840
3 31.301618
4 31.163934
5 31.122133
6 30.861391
7 29.141469
8 29.136274
9 29.113434
10 29.047508
11 29.039581
12 29.032478
13 28.816277
14 28.756051
15 28.742852
16 28.690131
17 28.688777
18 28.684756
19 28.492658
20 28.464183
21 28.391148
22 28.375254
23 28.363056
24 28.329830
25 28.217809
26 28.168065
27 28.112276
28 28.095977
29 28.007139
30 27.944823
31 27.917877
32 27.913024
33 27.729613
34 27.560609
35 27.510354
36 27.379963
37 27.329063
38 27.104466
39 27.071352
40 27.047856
41 27.033682
42 27.018113
43 27.014142
44 26.971856
45 26.966320
46 26.936229
47 26.889817
48 26.851114
49 26.836060
50 26.691669
51 26.637583
52 26.548010
53 26.478296
54 26.455339
55 26.437463
56 26.394014
57 26.359128
58 26.317123
59 26.298786
60 26.281138
61 26.220085
62 26.214364
63 26.210938
64 26.130329
65 26.121393
66 26.120870
67 26.116945
68 26.102365
69 26.075449
70 26.033693
71 25.989387
72 25.939497
73 25.873999
74 25.873737
75 25.792754
76 25.777552
77 25.759581
78 25.756577
79 25.734154
80 25.733629
81 25.723948
82 25.723236
83 25.722927
84 25.718668
85 25.691698
86 25.688237
87 25.681197
88 25.680504
89 25.678592
90 25.677359
91 25.651441
92 25.646971
93 25.637174
94 25.637162
95 25.604129
96 25.602696
97 25.593733
98 25.589341
99 25.588831
100 25.585700
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #63 of 80
0% 100%
|==| DONE
Top 113 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #63 of 80
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.960 0.119 0.541 +22.84 4.12 0 1 31.74/ 31.74
2 6 0.959 0.953 0.425 +21.83 3.94 4 1 30.86/ 30.86
3 4 0.568 0.580 0.546 +21.40 4.00 10 2 31.16/ 31.16
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.838935 1
2 21.826740 1
3 21.398325 2
$$
SET #11 of 32 TRIAL #64 of 80
-----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0773
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8099 (4.80)
Highest Score (Z-score): 32.9481 (4.41)
Lowest Score (Z-score): -7.68473 (-4.06)
Finding symmetry equivalents...
Done
882 unique interpolated peaks in FTF
Storing points...
Done
882 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.360 0.292 0.009 33.1424 4.45
2 0.359 0.291 0.008 33.1104 4.44
3 0.934 0.833 0.904 32.9406 4.41
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.142450
2 33.110358
3 32.940600
4 32.458413
5 31.267909
6 31.046345
7 30.753047
8 30.174674
9 30.147794
10 29.840538
11 29.779312
12 29.209538
13 29.184390
14 28.369695
15 28.359655
16 28.289675
17 28.162667
18 28.150354
19 28.141715
20 27.904761
21 27.758583
22 27.679453
23 27.636043
24 27.375086
25 27.358633
26 27.155467
27 27.137305
28 27.101206
29 27.026188
30 26.898947
31 26.857103
32 26.762314
33 26.760644
34 26.594795
35 26.588497
36 26.558655
37 26.548118
38 26.511329
39 26.509922
40 26.487913
41 26.418367
42 26.406079
43 26.380868
44 26.331163
45 26.326506
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #64 of 80
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #64 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.359 0.291 0.008 +24.63 4.44 0 2 33.11/ 33.14
2 3 0.934 0.833 0.904 +23.87 4.41 9 2 32.94/ 32.94
3 6 0.392 0.991 0.353 +22.18 4.01 12 1 31.05/ 31.05
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.630253 2
2 23.866101 2
3 22.177857 1
$$
SET #11 of 32 TRIAL #65 of 80
-----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5702
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4598 (4.80)
Highest Score (Z-score): 35.3858 (4.99)
Lowest Score (Z-score): -8.60986 (-4.18)
Finding symmetry equivalents...
Done
862 unique interpolated peaks in FTF
Storing points...
Done
862 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.569 0.786 0.898 35.4769 5.01
2 0.825 0.697 0.856 31.2596 4.13
3 0.564 0.849 0.910 30.8786 4.05
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.476894
2 31.259557
3 30.878575
4 30.524882
5 30.301888
6 30.070326
7 30.064919
8 29.881724
9 28.650774
10 28.625368
11 28.277756
12 28.263523
13 28.189431
14 27.915671
15 27.913954
16 27.773663
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #65 of 80
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #65 of 80
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.569 0.786 0.898 +26.10 5.01 0 1 35.48/ 35.48
2 2 0.825 0.697 0.856 +22.07 4.13 7 2 31.26/ 31.26
3 3 0.564 0.849 0.910 +22.00 4.05 1 1 30.88/ 30.88
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.103667 1
2 22.073866 2
3 21.997515 1
$$
SET #11 of 32 TRIAL #66 of 80
-----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3813
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4021 (4.92)
Highest Score (Z-score): 34.5845 (4.71)
Lowest Score (Z-score): -5.88221 (-3.51)
Finding symmetry equivalents...
Done
876 unique interpolated peaks in FTF
Storing points...
Done
876 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.737 0.735 0.961 34.6936 4.73
2 0.737 0.736 0.961 34.6715 4.73
3 0.342 0.972 0.489 33.2104 4.43
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.693559
2 34.671504
3 33.210443
4 30.534032
5 29.697343
6 29.647024
7 29.590145
8 29.389496
9 29.366215
10 29.307577
11 29.302459
12 29.190053
13 29.063970
14 28.907294
15 28.686369
16 28.380157
17 28.368326
18 28.202445
19 27.483125
20 27.462384
21 27.459733
22 27.449351
23 27.349417
24 27.339107
25 27.302039
26 27.292437
27 27.172929
28 27.167174
29 27.158450
30 27.126052
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #66 of 80
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #66 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.737 0.735 0.961 +25.21 4.73 0 2 34.69/ 34.69
2 3 0.342 0.972 0.489 +23.12 4.43 16 1 33.21/ 33.21
3 4 0.155 0.495 0.980 +21.41 3.89 11 1 30.53/ 30.53
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.207115 2
2 23.121708 1
3 21.414343 1
$$
SET #11 of 32 TRIAL #67 of 80
-----------------------------
Search Euler = 103.3 35.7 127.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.427
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9321 (4.59)
Highest Score (Z-score): 31.1702 (4.19)
Lowest Score (Z-score): -5.82078 (-3.87)
Finding symmetry equivalents...
Done
955 unique interpolated peaks in FTF
Storing points...
Done
955 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.758 0.765 0.923 31.3092 4.22
2 0.468 0.111 0.182 30.2954 4.00
3 0.036 0.160 0.207 30.1299 3.97
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.309192
2 30.295400
3 30.129896
4 30.106235
5 29.621937
6 29.532058
7 28.374417
8 28.196059
9 28.099369
10 28.094768
11 27.998221
12 27.894758
13 27.892698
14 27.854887
15 27.803762
16 27.788713
17 27.781132
18 27.777379
19 27.772117
20 27.422585
21 27.405056
22 27.350252
23 27.288027
24 27.245591
25 27.234565
26 27.139623
27 27.127769
28 27.123963
29 27.103513
30 27.092736
31 26.966778
32 26.911060
33 26.898605
34 26.635551
35 26.502992
36 26.410164
37 26.400134
38 26.384041
39 26.367736
40 26.310001
41 26.232528
42 26.178866
43 26.169795
44 26.065909
45 26.065557
46 25.931814
47 25.743116
48 25.672864
49 25.664963
50 25.532484
51 25.485719
52 25.482887
53 25.477852
54 25.431652
55 25.428961
56 25.424482
57 25.399697
58 25.265041
59 25.259845
60 25.100595
61 25.079665
62 25.065063
63 25.053177
64 25.024941
65 25.024685
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #67 of 80
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #67 of 80
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.758 0.765 0.923 +23.01 4.22 0 1 31.31/ 31.31
2 2 0.468 0.111 0.182 +21.57 4.00 13 1 30.30/ 30.30
3 3 0.036 0.160 0.207 +21.50 3.97 9 2 30.13/ 30.13
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.010496 1
2 21.572173 1
3 21.495130 2
$$
SET #11 of 32 TRIAL #68 of 80
-----------------------------
Search Euler = 192.7 16.6 52.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9775
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5776 (4.65)
Highest Score (Z-score): 33.1391 (4.64)
Lowest Score (Z-score): -9.34113 (-4.50)
Finding symmetry equivalents...
Done
970 unique interpolated peaks in FTF
Storing points...
Done
970 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.570 0.924 0.014 33.2638 4.67
2 0.568 0.921 0.013 33.2474 4.66
3 0.571 0.925 0.015 33.2015 4.65
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.263847
2 33.247445
3 33.201548
4 32.209428
5 32.204472
6 31.495379
7 31.467078
8 30.126190
9 29.698773
10 29.690876
11 29.666437
12 28.902901
13 28.702170
14 28.692072
15 28.457450
16 28.126447
17 27.930634
18 27.513840
19 26.931533
20 26.920507
21 26.909257
22 26.894014
23 26.893239
24 26.858921
25 26.660033
26 26.653317
27 26.500279
28 26.476371
29 26.465675
30 26.455674
31 26.437360
32 26.427839
33 26.341532
34 26.319744
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #68 of 80
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #68 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.568 0.921 0.013 +24.62 4.66 0 4 33.25/ 33.26
2 5 0.268 0.195 0.686 +23.85 4.44 14 1 32.20/ 32.20
3 7 0.378 0.880 0.493 +22.63 4.28 14 2 31.47/ 31.50
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.617663 4
2 23.846774 1
3 22.629774 2
$$
SET #11 of 32 TRIAL #69 of 80
-----------------------------
Search Euler = 66.2 4.5 170.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0393
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.947 (4.68)
Highest Score (Z-score): 36.3766 (5.22)
Lowest Score (Z-score): -6.00735 (-3.84)
Finding symmetry equivalents...
Done
1056 unique interpolated peaks in FTF
Storing points...
Done
1056 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.551 0.915 0.028 36.4421 5.23
2 0.552 0.916 0.029 36.4192 5.23
3 0.812 0.523 0.920 32.7319 4.44
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.442130
2 36.419240
3 32.731935
4 32.656260
5 30.495396
6 30.376172
7 30.082212
8 29.480673
9 29.457923
10 29.397333
11 29.396082
12 29.017461
13 28.937992
14 28.625493
15 28.580430
16 28.503097
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #69 of 80
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #69 of 80
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.552 0.916 0.029 +27.46 5.23 0 2 36.42/ 36.44
2 4 0.812 0.523 0.921 +23.99 4.43 12 2 32.66/ 32.73
3 5 0.289 0.147 0.176 +21.70 3.96 10 3 30.50/ 30.50
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.461119 2
2 23.989959 2
3 21.702537 3
$$
SET #11 of 32 TRIAL #70 of 80
-----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1635
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9535 (4.82)
Highest Score (Z-score): 32.5288 (4.27)
Lowest Score (Z-score): -9.92087 (-4.54)
Finding symmetry equivalents...
Done
871 unique interpolated peaks in FTF
Storing points...
Done
871 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.677 0.019 0.096 32.7031 4.31
2 0.455 0.840 0.967 31.7923 4.12
3 0.455 0.839 0.966 31.7834 4.12
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.703056
2 31.792289
3 31.783353
4 31.417723
5 31.376765
6 31.189431
7 31.046505
8 30.985502
9 30.582441
10 30.432356
11 30.113781
12 30.079939
13 30.010270
14 29.988844
15 29.870176
16 29.810475
17 29.169201
18 29.133431
19 29.096537
20 29.087683
21 29.057274
22 28.307551
23 27.965566
24 27.942921
25 27.485402
26 27.456227
27 27.448198
28 27.266295
29 27.248473
30 27.206399
31 27.012092
32 26.962682
33 26.957866
34 26.942629
35 26.906498
36 26.898266
37 26.847308
38 26.821889
39 26.814747
40 26.809518
41 26.789401
42 26.787102
43 26.786986
44 26.716399
45 26.613581
46 26.602768
47 26.595366
48 26.579990
49 26.560579
50 26.538454
51 26.531037
52 26.516621
53 26.510311
54 26.341564
55 26.324283
56 26.320033
57 26.319251
58 26.316191
59 26.308529
60 26.298586
61 26.210465
62 26.198688
63 26.110750
64 26.107688
65 26.064935
66 26.015645
67 25.998203
68 25.995784
69 25.975784
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #70 of 80
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #70 of 80
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.677 0.019 0.096 +22.83 4.31 0 1 32.70/ 32.70
2 7 0.415 0.145 0.941 +21.98 3.96 8 1 31.05/ 31.05
3 5 0.706 0.879 0.977 +21.65 4.03 4 5 31.38/ 31.42
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.831820 1
2 21.975279 1
3 21.651349 5
$$
SET #11 of 32 TRIAL #71 of 80
-----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4748
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5199 (4.72)
Highest Score (Z-score): 36.3342 (5.25)
Lowest Score (Z-score): -7.14696 (-3.95)
Finding symmetry equivalents...
Done
891 unique interpolated peaks in FTF
Storing points...
Done
891 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.577 0.792 0.901 36.4567 5.28
2 0.578 0.792 0.901 36.4549 5.28
3 0.829 0.707 0.859 30.7066 4.06
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.456693
2 36.454894
3 30.706619
4 30.666141
5 30.594850
6 30.384698
7 29.966389
8 29.482360
9 29.475964
10 29.445460
11 28.578480
12 28.539136
13 28.510438
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #71 of 80
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #71 of 80
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.578 0.792 0.901 +27.46 5.28 0 2 36.45/ 36.46
2 3 0.829 0.707 0.859 +21.98 4.06 6 2 30.71/ 30.71
3 5 0.571 0.870 0.912 +21.17 4.04 2 1 30.59/ 30.59
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.455184 2
2 21.981606 2
3 21.165100 1
$$
SET #11 of 32 TRIAL #72 of 80
-----------------------------
Search Euler = 134.0 3.0 269.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1516
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4598 (4.80)
Highest Score (Z-score): 29.4145 (3.74)
Lowest Score (Z-score): -6.2112 (-3.68)
Finding symmetry equivalents...
Done
1031 unique interpolated peaks in FTF
Storing points...
Done
1031 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 144 sites over 67.5% of top
144 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.690 0.794 0.938 29.5543 3.77
2 0.691 0.794 0.938 29.5274 3.77
3 0.439 0.897 0.028 29.5128 3.76
#SITES = 144: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.554319
2 29.527373
3 29.512802
4 29.499213
5 29.326033
6 29.304089
7 29.291303
8 29.290413
9 29.252853
10 29.202355
11 29.125554
12 29.100994
13 29.099194
14 29.039178
15 29.030261
16 28.988349
17 28.947827
18 28.940155
19 28.934033
20 28.641615
21 28.575856
22 28.569721
23 28.442942
24 28.257376
25 28.201152
26 28.007428
27 28.005525
28 28.001624
29 27.968549
30 27.908516
31 27.871750
32 27.867217
33 27.857891
34 27.831216
35 27.703230
36 27.645848
37 27.309072
38 27.307500
39 27.297293
40 27.069260
41 26.867873
42 26.832134
43 26.788783
44 26.757216
45 26.742316
46 26.682614
47 26.637110
48 26.601254
49 26.585691
50 26.445595
51 26.391291
52 26.345463
53 26.316867
54 26.306307
55 26.301954
56 26.279250
57 26.226768
58 26.105362
59 26.078925
60 26.071292
61 26.066508
62 26.056152
63 25.955987
64 25.824592
65 25.808937
66 25.792879
67 25.767101
68 25.721289
69 25.686306
70 25.682705
71 25.632053
72 25.623818
73 25.598815
74 25.532413
75 25.516295
76 25.492452
77 25.443767
78 25.434791
79 25.416318
80 25.413882
81 25.408536
82 25.392294
83 25.245469
84 25.187649
85 25.166289
86 25.152378
87 25.137621
88 25.081983
89 24.971087
90 24.966487
91 24.964217
92 24.948452
93 24.936347
94 24.908604
95 24.858971
96 24.841516
97 24.831714
98 24.821239
99 24.809539
100 24.768312
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #72 of 80
0% 100%
|==| DONE
Top 144 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #72 of 80
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 74 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.691 0.794 0.938 +20.80 3.77 0 2 29.53/ 29.55
2 3 0.439 0.897 0.028 +20.77 3.76 7 2 29.51/ 29.51
3 7 0.893 0.187 0.220 +20.47 3.72 9 2 29.29/ 29.30
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.795919 2
2 20.766697 2
3 20.466100 2
$$
SET #11 of 32 TRIAL #73 of 80
-----------------------------
Search Euler = 196.2 173.0 240.0, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8604
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9725 (4.67)
Highest Score (Z-score): 33.5329 (4.61)
Lowest Score (Z-score): -6.54151 (-3.96)
Finding symmetry equivalents...
Done
1026 unique interpolated peaks in FTF
Storing points...
Done
1026 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.212 0.860 0.426 33.7443 4.66
2 0.212 0.860 0.427 33.7227 4.66
3 0.394 0.891 0.958 31.7384 4.23
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.744296
2 33.722741
3 31.738432
4 31.644210
5 31.145858
6 30.735854
7 30.698961
8 30.580346
9 30.462890
10 29.929181
11 29.898711
12 29.491898
13 29.482866
14 29.134723
15 28.852106
16 28.837584
17 28.815728
18 28.793782
19 28.741520
20 28.452450
21 28.440129
22 28.345563
23 28.179715
24 28.175649
25 27.689250
26 27.677342
27 27.260609
28 27.228560
29 27.065489
30 26.951319
31 26.950255
32 26.826801
33 26.797789
34 26.708992
35 26.706237
36 26.672621
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #73 of 80
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #73 of 80
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.212 0.860 0.426 +24.14 4.66 0 2 33.74/ 33.74
2 5 0.476 0.983 0.164 +22.27 4.10 9 2 31.15/ 31.15
3 3 0.394 0.891 0.958 +21.75 4.23 14 2 31.74/ 31.74
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.140190 2
2 22.272686 2
3 21.745138 2
$$
SET #11 of 32 TRIAL #74 of 80
-----------------------------
Search Euler = 113.8 23.1 117.7, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5758
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5649 (4.62)
Highest Score (Z-score): 31.2361 (4.26)
Lowest Score (Z-score): -5.11502 (-3.61)
Finding symmetry equivalents...
Done
1011 unique interpolated peaks in FTF
Storing points...
Done
1011 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.468 0.126 0.213 31.4050 4.29
2 0.468 0.125 0.213 31.3798 4.29
3 0.468 0.125 0.213 31.3726 4.28
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.404970
2 31.379797
3 31.372590
4 30.702966
5 30.470388
6 30.014951
7 29.920573
8 29.907455
9 29.236375
10 29.224959
11 29.222573
12 29.206463
13 29.088681
14 28.967178
15 28.720642
16 28.243675
17 28.233748
18 28.032544
19 28.026894
20 27.901848
21 27.822481
22 27.715455
23 27.490573
24 27.435618
25 27.139947
26 27.019625
27 26.901356
28 26.826751
29 26.789248
30 26.732006
31 26.588756
32 26.566854
33 26.305794
34 26.283377
35 26.193759
36 26.141029
37 26.115214
38 26.095808
39 26.001383
40 25.991326
41 25.855413
42 25.840038
43 25.819305
44 25.799820
45 25.650336
46 25.569896
47 25.568868
48 25.552739
49 25.383526
50 25.261177
51 25.103532
52 25.049167
53 25.044063
54 25.042083
55 24.980921
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #74 of 80
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #74 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.468 0.126 0.213 +22.78 4.29 0 3 31.40/ 31.40
2 4 0.292 0.142 0.650 +22.07 4.14 13 1 30.70/ 30.70
3 5 0.764 0.789 0.943 +22.03 4.09 13 1 30.47/ 30.47
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.781682 3
2 22.071638 1
3 22.033897 1
$$
SET #11 of 32 TRIAL #75 of 80
-----------------------------
Search Euler = 251.4 75.3 332.9, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1664
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3176 (4.64)
Highest Score (Z-score): 31.6962 (4.39)
Lowest Score (Z-score): -8.56874 (-4.28)
Finding symmetry equivalents...
Done
884 unique interpolated peaks in FTF
Storing points...
Done
884 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.639 0.258 0.290 31.7444 4.40
2 0.335 0.984 0.998 30.8473 4.21
3 0.588 0.140 0.746 30.6925 4.17
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.744448
2 30.847301
3 30.692495
4 30.349825
5 30.271857
6 30.252836
7 30.230910
8 30.027308
9 30.008387
10 29.981629
11 29.967481
12 29.597393
13 29.189647
14 28.614415
15 28.594267
16 28.588289
17 28.294466
18 28.185942
19 27.733273
20 27.715509
21 27.683108
22 27.534950
23 27.112695
24 26.545796
25 26.481052
26 26.312947
27 26.310277
28 26.247511
29 26.100121
30 25.977955
31 25.977149
32 25.954592
33 25.939750
34 25.937542
35 25.878234
36 25.765743
37 25.749389
38 25.626677
39 25.620735
40 25.552010
41 25.502609
42 25.470682
43 25.427704
44 25.396925
45 25.325632
46 25.237469
47 25.222087
48 25.137301
49 25.135675
50 25.131885
51 25.117440
52 25.107511
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #75 of 80
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #75 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.801 0.875 0.044 +23.34 4.10 0 1 30.35/ 30.35
2 1 0.639 0.258 0.290 +22.54 4.40 11 1 31.74/ 31.74
3 2 0.335 0.984 0.998 +22.15 4.21 10 1 30.85/ 30.85
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.344333 1
2 22.536449 1
3 22.145265 1
$$
SET #11 of 32 TRIAL #76 of 80
-----------------------------
Search Euler = 256.9 70.4 334.3, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1145
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1447 (4.64)
Highest Score (Z-score): 30.9042 (4.26)
Lowest Score (Z-score): -8.70257 (-4.28)
Finding symmetry equivalents...
Done
950 unique interpolated peaks in FTF
Storing points...
Done
950 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 95 sites over 67.5% of top
95 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.559 0.546 0.982 31.0302 4.29
2 0.559 0.545 0.982 31.0247 4.29
3 0.822 0.342 0.029 30.7722 4.23
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.030166
2 31.024684
3 30.772159
4 30.767100
5 30.631843
6 30.596708
7 30.549864
8 30.289191
9 29.988892
10 29.024736
11 28.744932
12 28.725657
13 28.568416
14 28.526884
15 28.525880
16 28.183715
17 27.614233
18 27.580417
19 27.387154
20 27.382420
21 27.237927
22 27.201828
23 27.074483
24 27.052755
25 26.691251
26 26.495668
27 26.368813
28 26.359049
29 26.226424
30 26.217642
31 26.215508
32 26.209945
33 26.162579
34 26.146543
35 26.128479
36 26.084966
37 26.045743
38 26.018501
39 26.009792
40 25.939134
41 25.920341
42 25.917444
43 25.861613
44 25.854663
45 25.781222
46 25.756913
47 25.702984
48 25.693511
49 25.620507
50 25.588291
51 25.512480
52 25.454741
53 25.450860
54 25.444759
55 25.430162
56 25.429027
57 25.426498
58 25.387319
59 25.348791
60 25.323040
61 25.313259
62 25.296657
63 25.277100
64 25.272172
65 25.270944
66 25.247184
67 25.238092
68 25.219210
69 25.158375
70 25.137820
71 25.128130
72 25.115894
73 25.106564
74 25.102895
75 25.087855
76 25.077290
77 25.028105
78 25.012167
79 24.956250
80 24.950770
81 24.914328
82 24.912358
83 24.885766
84 24.878989
85 24.877503
86 24.808883
87 24.785424
88 24.763236
89 24.757000
90 24.744351
91 24.677975
92 24.650445
93 24.640817
94 24.632942
95 24.623385
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #76 of 80
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #76 of 80
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.559 0.546 0.982 +23.35 4.29 0 2 31.03/ 31.03
2 6 0.530 0.923 0.952 +22.22 4.20 8 3 30.60/ 30.63
3 4 0.821 0.341 0.029 +21.97 4.23 9 3 30.77/ 30.77
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.350008 2
2 22.222493 3
3 21.970715 3
$$
SET #11 of 32 TRIAL #77 of 80
-----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7393
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9265 (4.70)
Highest Score (Z-score): 38.135 (5.57)
Lowest Score (Z-score): -8.46564 (-4.34)
Finding symmetry equivalents...
Done
942 unique interpolated peaks in FTF
Storing points...
Done
942 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 7 sites over 67.5% of top
7 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.280 0.164 0.193 38.3111 5.61
2 0.770 0.790 0.954 33.2199 4.53
3 0.546 0.884 0.017 32.9524 4.47
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.311089
2 33.219911
3 32.952404
4 30.274719
5 30.264095
6 30.202954
7 30.175754
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #77 of 80
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #77 of 80
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.280 0.164 0.193 +29.30 5.61 0 1 38.31/ 38.31
2 2 0.770 0.790 0.954 +24.29 4.53 10 1 33.22/ 33.22
3 3 0.546 0.884 0.017 +22.81 4.47 11 1 32.95/ 32.95
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.302361 1
2 24.288292 1
3 22.813838 1
$$
SET #11 of 32 TRIAL #78 of 80
-----------------------------
Search Euler = 160.7 7.3 245.1, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0728
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1436 (4.75)
Highest Score (Z-score): 29.982 (3.97)
Lowest Score (Z-score): -8.44377 (-4.13)
Finding symmetry equivalents...
Done
1040 unique interpolated peaks in FTF
Storing points...
Done
1040 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 103 sites over 67.5% of top
103 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.687 0.469 0.008 29.9838 3.97
2 0.926 0.948 0.042 29.8100 3.93
3 0.924 0.947 0.042 29.7780 3.93
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.983771
2 29.810024
3 29.777998
4 29.254134
5 29.122510
6 29.116725
7 29.082403
8 28.833681
9 28.712682
10 28.701578
11 28.459519
12 28.318141
13 28.217319
14 28.211420
15 28.119130
16 27.976651
17 27.975525
18 27.936517
19 27.934702
20 27.860419
21 27.794773
22 27.783273
23 27.753320
24 27.719086
25 27.688103
26 27.642973
27 27.304228
28 27.300820
29 27.290378
30 27.276822
31 27.188576
32 27.163050
33 27.064299
34 27.047272
35 27.035152
36 27.022563
37 26.996548
38 26.916127
39 26.871815
40 26.868420
41 26.642080
42 26.577027
43 26.496080
44 26.495037
45 26.365900
46 26.354910
47 26.342050
48 26.338081
49 26.166696
50 26.071251
51 25.877171
52 25.815447
53 25.800177
54 25.749451
55 25.746577
56 25.723722
57 25.688912
58 25.660628
59 25.647324
60 25.386487
61 25.194016
62 25.180580
63 25.174269
64 25.119375
65 25.047914
66 25.043092
67 25.007936
68 24.992041
69 24.960435
70 24.945980
71 24.930416
72 24.922372
73 24.879220
74 24.857457
75 24.849092
76 24.777367
77 24.754884
78 24.752985
79 24.639286
80 24.604333
81 24.590253
82 24.587874
83 24.575092
84 24.570262
85 24.556749
86 24.540159
87 24.534549
88 24.484595
89 24.455298
90 24.392408
91 24.374741
92 24.347361
93 24.300511
94 24.286095
95 24.186996
96 24.112492
97 24.079358
98 24.014046
99 24.013609
100 23.945780
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #78 of 80
0% 100%
|==| DONE
Top 103 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #78 of 80
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.687 0.469 0.008 +20.61 3.97 0 1 29.98/ 29.98
2 3 0.924 0.947 0.042 +20.49 3.93 8 2 29.78/ 29.81
3 10 0.887 0.178 0.213 +20.09 3.70 11 9 28.70/ 28.71
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.608523 1
2 20.485793 2
3 20.093376 9
$$
SET #11 of 32 TRIAL #79 of 80
-----------------------------
Search Euler = 39.0 168.2 277.5, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8343
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7138 (4.80)
Highest Score (Z-score): 34.0958 (4.66)
Lowest Score (Z-score): -9.08297 (-4.33)
Finding symmetry equivalents...
Done
1077 unique interpolated peaks in FTF
Storing points...
Done
1077 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.832 0.940 0.996 34.2643 4.70
2 0.833 0.941 0.997 34.2609 4.70
3 0.588 0.105 0.097 31.6254 4.15
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.264286
2 34.260880
3 31.625408
4 30.619817
5 30.595768
6 30.357078
7 30.331090
8 29.333808
9 29.293782
10 28.953564
11 28.934442
12 28.652693
13 28.568011
14 28.341926
15 28.324753
16 28.259138
17 27.757787
18 27.712982
19 27.698587
20 27.689027
21 27.532546
22 27.527688
23 27.502282
24 27.257955
25 27.187752
26 27.172863
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #79 of 80
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #79 of 80
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.832 0.940 0.996 +24.66 4.70 0 2 34.26/ 34.26
2 3 0.588 0.105 0.097 +23.23 4.15 8 1 31.63/ 31.63
3 5 0.512 0.024 0.557 +21.15 3.93 14 2 30.60/ 30.62
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.658504 2
2 23.233551 1
3 21.148611 2
$$
SET #11 of 32 TRIAL #80 of 80
-----------------------------
Search Euler = 243.2 12.3 169.2, Ensemble = autoMR
ANNOTATION: RFZ=3.6 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 91.8 74.4 134.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.38978
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2692
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9692 (4.85)
Highest Score (Z-score): 31.5453 (4.24)
Lowest Score (Z-score): -13.1227 (-4.97)
Finding symmetry equivalents...
Done
951 unique interpolated peaks in FTF
Storing points...
Done
951 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.977 0.967 0.055 31.6834 4.27
2 0.977 0.967 0.055 31.6708 4.27
3 0.358 0.743 0.430 31.4812 4.23
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.683433
2 31.670768
3 31.481207
4 30.959234
5 29.593565
6 29.575701
7 29.568735
8 29.518317
9 29.419693
10 29.331765
11 29.257399
12 29.184641
13 28.854249
14 28.525859
15 28.514002
16 28.442847
17 28.286313
18 28.254630
19 28.003455
20 27.996360
21 27.981884
22 27.944676
23 27.913137
24 27.876929
25 27.850157
26 27.682405
27 27.647555
28 27.633499
29 27.626230
30 27.472671
31 27.424339
32 27.011153
33 27.004463
34 26.994568
35 26.939950
36 26.905926
37 26.718707
38 26.538510
39 26.216977
40 26.207204
41 26.117176
42 26.093364
43 25.997744
44 25.989004
45 25.959310
46 25.958822
47 25.900553
48 25.853648
49 25.778729
50 25.773341
51 25.735895
52 25.704782
53 25.618494
54 25.536358
55 25.535557
56 25.340743
57 25.339211
58 25.120505
59 25.088191
60 25.087486
61 25.078512
62 25.074474
63 24.958202
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #11 of 32 TRIAL #80 of 80
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #11 of 32 TRIAL #80 of 80
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.977 0.967 0.055 +22.55 4.27 0 2 31.67/ 31.68
2 3 0.358 0.743 0.430 +22.21 4.23 15 2 31.48/ 31.48
3 6 0.466 0.921 0.049 +21.08 3.84 10 2 29.58/ 29.58
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.547318 2
2 22.213664 2
3 21.081341 2
$$
------------------------------
TRANSLATION FUNCTION #12 OF 32
------------------------------
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Set #12: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
This TF set has 50 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 267.4 74.6 315.5 autoMR
2 91.9 110.2 136.6 autoMR
3 274.2 74.3 315.1 autoMR
4 276.4 112.6 149.9 autoMR
5 269.9 71.6 319.6 autoMR
6 272.3 113.4 140.5 autoMR
7 275.2 74.5 129.5 autoMR
8 273.3 75.9 135.7 autoMR
9 275.8 81.8 135.6 autoMR
10 100.4 66.8 131.8 autoMR
11 90.9 107.3 140.7 autoMR
12 280.4 97.0 146.9 autoMR
13 89.0 67.2 321.7 autoMR
14 278.4 89.9 140.6 autoMR
15 268.2 66.7 321.1 autoMR
16 276.0 66.7 131.9 autoMR
17 260.8 111.9 318.6 autoMR
18 277.6 101.4 149.0 autoMR
19 92.7 113.1 132.4 autoMR
20 275.7 92.4 145.2 autoMR
21 90.8 117.9 142.8 autoMR
22 286.2 99.8 151.1 autoMR
23 86.0 73.9 322.8 autoMR
24 93.9 69.4 316.4 autoMR
25 97.8 63.4 136.4 autoMR
26 82.8 32.2 142.7 autoMR
27 273.0 114.5 130.3 autoMR
28 91.7 61.9 322.9 autoMR
29 81.2 71.9 328.2 autoMR
30 202.1 172.1 256.5 autoMR
31 87.3 80.5 137.5 autoMR
32 277.1 82.1 127.1 autoMR
33 92.1 28.0 137.0 autoMR
34 276.6 64.7 143.0 autoMR
35 93.9 112.4 150.1 autoMR
36 131.1 23.1 117.8 autoMR
37 271.3 112.3 150.4 autoMR
38 96.5 32.6 131.4 autoMR
39 83.5 67.0 329.8 autoMR
40 91.0 40.4 141.4 autoMR
41 276.4 61.7 138.7 autoMR
42 291.4 10.5 120.2 autoMR
43 263.9 156.1 310.1 autoMR
44 60.4 114.7 331.2 autoMR
45 61.3 109.5 332.1 autoMR
46 271.0 16.2 137.9 autoMR
47 89.5 73.6 138.8 autoMR
48 55.6 115.3 332.2 autoMR
49 90.0 144.1 318.0 autoMR
50 58.8 106.4 336.1 autoMR
SET #12 of 32 TRIAL #1 of 50
----------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2058
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3895 (5.12)
Highest Score (Z-score): 37.0283 (4.62)
Lowest Score (Z-score): -9.06726 (-4.39)
Finding symmetry equivalents...
Done
871 unique interpolated peaks in FTF
Storing points...
Done
871 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.952 0.957 0.566 37.2496 4.66
2 0.741 0.974 0.554 35.8548 4.39
3 0.826 0.382 0.788 34.9487 4.21
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.249594
2 35.854820
3 34.948693
4 34.644012
5 34.628414
6 34.314464
7 34.235644
8 32.802337
9 32.770322
10 32.263803
11 31.674958
12 31.573257
13 31.374597
14 31.226505
15 31.210833
16 31.200705
17 31.179874
18 31.137473
19 30.834054
20 30.827244
21 30.623535
22 30.619591
23 30.425522
24 30.378724
25 30.297398
26 30.251555
27 30.101583
28 30.037588
29 29.975443
30 29.817429
31 29.781231
32 29.757107
33 29.737563
34 29.642710
35 29.629830
36 29.624595
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #1 of 50
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #1 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.741 0.974 0.554 +25.31 4.39 0 1 35.85/ 35.85
2 3 0.826 0.382 0.788 +24.89 4.21 9 1 34.95/ 34.95
3 1 0.952 0.957 0.566 +24.83 4.66 5 1 37.25/ 37.25
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.305544 1
2 24.888893 1
3 24.831187 1
$$
SET #12 of 32 TRIAL #2 of 50
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3961
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6359 (5.14)
Highest Score (Z-score): 35.9047 (4.33)
Lowest Score (Z-score): -6.54423 (-3.93)
Finding symmetry equivalents...
Done
865 unique interpolated peaks in FTF
Storing points...
Done
865 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.899 0.889 0.469 36.0582 4.36
2 0.882 0.203 0.876 35.1999 4.20
3 0.882 0.202 0.875 35.1930 4.19
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.058233
2 35.199876
3 35.192972
4 35.031373
5 34.974423
6 34.575206
7 34.548660
8 34.095112
9 34.093051
10 33.832079
11 33.721405
12 33.005228
13 32.963336
14 32.915690
15 32.307880
16 32.089211
17 32.072371
18 32.030847
19 31.659760
20 31.490411
21 31.068143
22 31.002972
23 30.976552
24 30.952410
25 30.425102
26 30.372557
27 30.271082
28 30.234325
29 30.201027
30 29.833040
31 29.602424
32 29.581667
33 29.581019
34 29.580129
35 29.458308
36 29.439698
37 29.377256
38 29.363558
39 29.271429
40 29.269470
41 29.225296
42 29.207675
43 29.081186
44 29.067213
45 29.057803
46 29.038034
47 29.031569
48 29.029171
49 28.961677
50 28.960282
51 28.943690
52 28.919295
53 28.847251
54 28.834022
55 28.772886
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #2 of 50
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #2 of 50
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.385 0.735 0.880 +24.58 4.07 0 3 34.58/ 34.58
2 11 0.142 0.828 0.483 +24.41 3.91 12 2 33.72/ 33.72
3 4 0.111 0.372 0.993 +23.95 4.16 8 2 35.03/ 35.03
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.580639 3
2 24.411701 2
3 23.953098 2
$$
SET #12 of 32 TRIAL #3 of 50
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8521
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9863 (5.04)
Highest Score (Z-score): 39.3276 (5.03)
Lowest Score (Z-score): -5.10508 (-3.79)
Finding symmetry equivalents...
Done
827 unique interpolated peaks in FTF
Storing points...
Done
827 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.951 0.960 0.567 39.4364 5.05
2 0.008 0.461 0.047 34.9198 4.15
3 0.233 0.953 0.561 34.7408 4.12
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.436427
2 34.919834
3 34.740760
4 33.835449
5 33.737820
6 33.524206
7 33.216908
8 32.954024
9 32.905583
10 32.626671
11 32.538983
12 32.405950
13 32.392802
14 32.280124
15 32.045914
16 32.043723
17 31.359159
18 31.345657
19 31.326628
20 31.280606
21 31.169638
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #3 of 50
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #3 of 50
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.951 0.960 0.567 +26.47 5.05 0 1 39.44/ 39.44
2 3 0.233 0.953 0.561 +24.14 4.12 6 1 34.74/ 34.74
3 2 0.008 0.461 0.047 +23.76 4.15 14 1 34.92/ 34.92
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.474416 1
2 24.142626 1
3 23.758924 1
$$
SET #12 of 32 TRIAL #4 of 50
----------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8957
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3973 (4.64)
Highest Score (Z-score): 36.9221 (4.85)
Lowest Score (Z-score): -6.57515 (-4.52)
Finding symmetry equivalents...
Done
1017 unique interpolated peaks in FTF
Storing points...
Done
1017 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.390 0.951 0.053 37.1285 4.90
2 0.699 0.486 0.904 34.9359 4.43
3 0.712 0.325 0.795 31.5643 3.70
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.128519
2 34.935880
3 31.564252
4 31.425650
5 31.412524
6 31.253966
7 31.242852
8 31.211896
9 31.154572
10 31.120618
11 31.019828
12 31.009523
13 30.901333
14 30.845968
15 30.744868
16 30.612889
17 30.514562
18 30.359032
19 30.334108
20 30.293636
21 30.163440
22 30.018092
23 29.866040
24 29.858624
25 29.839131
26 29.811635
27 29.792186
28 29.767371
29 29.744514
30 29.741864
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #4 of 50
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #4 of 50
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.390 0.951 0.053 +27.94 4.90 0 1 37.13/ 37.13
2 2 0.699 0.486 0.904 +26.09 4.43 12 1 34.94/ 34.94
3 7 0.239 0.512 0.370 +23.01 3.63 13 2 31.24/ 31.24
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.935901 1
2 26.088438 1
3 23.011315 2
$$
SET #12 of 32 TRIAL #5 of 50
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.178
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0665 (5.16)
Highest Score (Z-score): 37.1094 (4.66)
Lowest Score (Z-score): -7.75364 (-4.04)
Finding symmetry equivalents...
Done
895 unique interpolated peaks in FTF
Storing points...
Done
895 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.944 0.966 0.569 37.1447 4.67
2 0.009 0.469 0.048 34.6461 4.19
3 0.009 0.469 0.049 34.6288 4.18
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.144690
2 34.646057
3 34.628781
4 34.622602
5 34.601392
6 34.378108
7 34.360207
8 34.168527
9 33.848117
10 33.815316
11 33.620533
12 33.104148
13 32.982745
14 32.976533
15 32.442365
16 32.321843
17 32.305464
18 32.279902
19 32.253700
20 32.244546
21 32.017076
22 32.014134
23 31.916600
24 31.523826
25 31.015177
26 30.965459
27 30.964575
28 30.911451
29 30.622812
30 30.622518
31 30.593305
32 30.545962
33 30.514431
34 30.493270
35 30.463290
36 30.449222
37 30.373404
38 30.158664
39 30.119533
40 30.075176
41 29.976776
42 29.752072
43 29.728188
44 29.624666
45 29.428417
46 29.416776
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #5 of 50
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #5 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.944 0.966 0.569 +24.57 4.67 0 1 37.14/ 37.14
2 5 0.820 0.378 0.785 +24.02 4.18 11 2 34.60/ 34.62
3 10 0.303 0.152 0.165 +24.02 4.02 14 2 33.82/ 33.85
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.571391 1
2 24.020146 2
3 24.015531 2
$$
SET #12 of 32 TRIAL #6 of 50
----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2773
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6098 (4.66)
Highest Score (Z-score): 39.1045 (5.26)
Lowest Score (Z-score): -4.88378 (-4.18)
Finding symmetry equivalents...
Done
1038 unique interpolated peaks in FTF
Storing points...
Done
1038 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.392 0.943 0.041 39.3750 5.31
2 0.392 0.944 0.041 39.3480 5.31
3 0.208 0.828 0.256 35.4086 4.46
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.374986
2 39.348040
3 35.408583
4 35.398739
5 34.233877
6 33.329505
7 33.242180
8 33.221110
9 33.075662
10 32.992310
11 32.006035
12 31.932817
13 31.539819
14 31.538306
15 31.437910
16 31.423367
17 31.376577
18 31.326929
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #6 of 50
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #6 of 50
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.392 0.943 0.041 +29.07 5.31 0 2 39.37/ 39.37
2 4 0.209 0.829 0.256 +25.68 4.46 7 2 35.40/ 35.41
3 5 0.682 0.496 0.892 +24.97 4.21 12 1 34.23/ 34.23
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.071977 2
2 25.677003 2
3 24.974004 1
$$
SET #12 of 32 TRIAL #7 of 50
----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9698
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8972 (4.78)
Highest Score (Z-score): 35.3662 (4.49)
Lowest Score (Z-score): -5.36829 (-4.03)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.396 0.954 0.977 35.4587 4.51
2 0.134 0.976 0.576 33.1767 4.03
3 0.666 0.468 0.960 32.8115 3.96
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.458650
2 33.176688
3 32.811462
4 31.965829
5 31.701707
6 31.031662
7 31.022766
8 30.936753
9 30.923513
10 30.896867
11 30.850816
12 30.741400
13 30.696297
14 30.533104
15 30.529195
16 30.528746
17 30.507872
18 30.277348
19 30.187032
20 30.120297
21 30.092492
22 30.016789
23 30.006646
24 29.718748
25 29.539239
26 29.473283
27 29.425202
28 29.408841
29 29.402436
30 29.351413
31 29.194832
32 29.141852
33 29.136996
34 29.009192
35 28.858267
36 28.825352
37 28.779230
38 28.732884
39 28.710606
40 28.700091
41 28.683587
42 28.680771
43 28.590610
44 28.485232
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #7 of 50
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #7 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.396 0.954 0.977 +26.22 4.51 0 1 35.46/ 35.46
2 3 0.666 0.468 0.960 +24.12 3.96 9 1 32.81/ 32.81
3 2 0.134 0.976 0.576 +23.01 4.03 12 1 33.18/ 33.18
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.217263 1
2 24.118300 1
3 23.010271 1
$$
SET #12 of 32 TRIAL #8 of 50
----------------------------
Search Euler = 273.3 75.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9673
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7443 (4.78)
Highest Score (Z-score): 38.2344 (5.13)
Lowest Score (Z-score): -6.19216 (-4.17)
Finding symmetry equivalents...
Done
1072 unique interpolated peaks in FTF
Storing points...
Done
1072 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 10 sites over 67.5% of top
10 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.399 0.961 0.004 38.4011 5.16
2 0.132 0.978 0.578 33.2810 4.09
3 0.122 0.972 0.571 32.9364 4.02
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.401052
2 33.281043
3 32.936413
4 32.394244
5 32.382345
6 32.377439
7 32.354425
8 31.271823
9 31.270835
10 31.182591
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #8 of 50
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #8 of 50
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.399 0.961 0.004 +28.79 5.16 0 1 38.40/ 38.40
2 4 0.682 0.480 0.970 +23.72 3.90 10 2 32.39/ 32.39
3 2 0.132 0.978 0.578 +23.14 4.09 12 2 33.28/ 33.28
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.789217 1
2 23.719635 2
3 23.136658 2
$$
SET #12 of 32 TRIAL #9 of 50
----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.947
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8777 (4.78)
Highest Score (Z-score): 40.7307 (5.62)
Lowest Score (Z-score): -6.5719 (-4.28)
Finding symmetry equivalents...
Done
1061 unique interpolated peaks in FTF
Storing points...
Done
1061 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 5 sites over 67.5% of top
5 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.400 0.967 0.004 40.9153 5.66
2 0.115 0.974 0.565 33.6042 4.13
3 0.116 0.975 0.565 33.5994 4.13
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.915302
2 33.604214
3 33.599426
4 32.454225
5 32.447025
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #9 of 50
0% 100%
|==| DONE
Top 5 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #9 of 50
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 3 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.400 0.967 0.004 +30.90 5.66 0 1 40.92/ 40.92
2 2 0.115 0.974 0.565 +23.66 4.13 13 2 33.60/ 33.60
3 4 0.121 0.002 0.054 +21.95 3.89 6 2 32.45/ 32.45
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.899737 1
2 23.663368 2
3 21.951890 2
$$
SET #12 of 32 TRIAL #10 of 50
-----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9453
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8754 (4.75)
Highest Score (Z-score): 34.5111 (4.34)
Lowest Score (Z-score): -6.74733 (-4.34)
Finding symmetry equivalents...
Done
1166 unique interpolated peaks in FTF
Storing points...
Done
1166 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.993 0.446 0.938 34.6556 4.37
2 0.461 0.089 0.070 33.9488 4.23
3 0.197 0.859 0.895 33.7867 4.19
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.655621
2 33.948780
3 33.786663
4 33.497144
5 32.538019
6 32.534588
7 32.195098
8 32.174387
9 31.904358
10 31.618894
11 31.608677
12 31.576770
13 31.571310
14 31.565732
15 31.494444
16 31.470222
17 31.447140
18 31.350672
19 31.343376
20 31.210783
21 30.992973
22 30.198014
23 30.180951
24 30.032296
25 29.961187
26 29.947515
27 29.692150
28 29.599336
29 29.488519
30 29.383302
31 29.364992
32 29.325995
33 29.314201
34 29.313355
35 29.308182
36 29.211787
37 29.192261
38 28.914162
39 28.904489
40 28.894435
41 28.815593
42 28.791368
43 28.789693
44 28.774371
45 28.745878
46 28.732366
47 28.693343
48 28.682226
49 28.623164
50 28.549882
51 28.548110
52 28.517517
53 28.421492
54 28.379677
55 28.365771
56 28.222286
57 28.220947
58 28.165478
59 28.163897
60 28.154816
61 28.150950
62 28.128321
63 28.111767
64 28.086900
65 28.024386
66 28.002788
67 27.903723
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #10 of 50
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #10 of 50
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.993 0.446 0.938 +25.35 4.37 0 1 34.66/ 34.66
2 3 0.197 0.859 0.895 +23.87 4.19 8 2 33.79/ 33.79
3 6 0.906 0.146 0.105 +23.42 3.93 8 3 32.53/ 32.54
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.350020 1
2 23.871073 2
3 23.423554 3
$$
SET #12 of 32 TRIAL #11 of 50
-----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1396
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0616 (5.05)
Highest Score (Z-score): 34.6266 (4.27)
Lowest Score (Z-score): -6.17334 (-3.81)
Finding symmetry equivalents...
Done
828 unique interpolated peaks in FTF
Storing points...
Done
828 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.871 0.201 0.869 34.7310 4.29
2 0.870 0.201 0.868 34.7263 4.29
3 0.886 0.891 0.457 34.0903 4.16
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.730953
2 34.726269
3 34.090338
4 33.867732
5 33.823773
6 33.810088
7 32.619871
8 32.365236
9 32.151432
10 32.100296
11 32.068156
12 31.335621
13 31.213235
14 31.120137
15 30.625481
16 30.171651
17 30.123895
18 29.902212
19 29.863464
20 29.841158
21 29.681315
22 29.366376
23 29.364797
24 29.360855
25 29.342711
26 29.315335
27 29.252227
28 29.065250
29 29.052906
30 29.022439
31 28.827009
32 28.826349
33 28.826084
34 28.823987
35 28.729998
36 28.694934
37 28.577774
38 28.568644
39 28.562306
40 28.501926
41 28.476909
42 28.471606
43 28.420545
44 28.301882
45 28.273247
46 28.022164
47 27.971094
48 27.945028
49 27.936408
50 27.807905
51 27.805181
52 27.766484
53 27.751344
54 27.710760
55 27.701332
56 27.699222
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #11 of 50
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #11 of 50
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 8 0.138 0.827 0.481 +23.71 3.82 0 1 32.37/ 32.37
2 2 0.870 0.201 0.868 +23.38 4.29 15 2 34.73/ 34.73
3 5 0.379 0.727 0.876 +23.18 4.11 12 3 33.82/ 33.87
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.712500 1
2 23.383359 2
3 23.182647 3
$$
SET #12 of 32 TRIAL #12 of 50
-----------------------------
Search Euler = 280.4 97.0 146.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2463
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.611 (4.64)
Highest Score (Z-score): 33.3527 (4.25)
Lowest Score (Z-score): -6.57365 (-4.35)
Finding symmetry equivalents...
Done
1043 unique interpolated peaks in FTF
Storing points...
Done
1043 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.409 0.980 0.035 33.4043 4.27
2 0.396 0.414 0.850 32.7865 4.13
3 0.397 0.415 0.850 32.7836 4.13
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.404314
2 32.786531
3 32.783630
4 32.353396
5 32.336124
6 30.865065
7 30.855010
8 30.606053
9 30.561276
10 30.261927
11 30.254928
12 29.917721
13 29.817603
14 29.721554
15 29.709013
16 29.646497
17 29.602436
18 29.585415
19 29.082219
20 29.074759
21 28.889825
22 28.730391
23 28.722463
24 28.619309
25 28.599646
26 28.574493
27 28.524176
28 28.396873
29 28.277324
30 28.211509
31 28.206877
32 28.183238
33 28.106049
34 28.103996
35 28.099908
36 28.098965
37 28.094936
38 28.083874
39 27.965736
40 27.959377
41 27.873252
42 27.783003
43 27.782429
44 27.766804
45 27.749946
46 27.712580
47 27.691404
48 27.485124
49 27.435471
50 27.387643
51 27.387332
52 27.387111
53 27.384463
54 27.382395
55 27.349611
56 27.109298
57 27.108532
58 27.039414
59 27.027106
60 27.018368
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #12 of 50
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #12 of 50
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.397 0.415 0.850 +24.11 4.13 0 2 32.78/ 32.79
2 1 0.409 0.980 0.035 +22.84 4.27 11 1 33.40/ 33.40
3 4 0.424 0.017 0.562 +22.43 4.04 10 2 32.35/ 32.35
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.109035 2
2 22.837239 1
3 22.433937 2
$$
SET #12 of 32 TRIAL #13 of 50
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1361
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3045 (4.72)
Highest Score (Z-score): 35.0469 (4.61)
Lowest Score (Z-score): -7.66244 (-4.44)
Finding symmetry equivalents...
Done
983 unique interpolated peaks in FTF
Storing points...
Done
983 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.607 0.089 0.033 35.1067 4.62
2 0.607 0.089 0.033 35.1029 4.62
3 0.073 0.296 0.167 33.7600 4.34
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.106744
2 35.102867
3 33.760020
4 33.652132
5 33.641898
6 31.951866
7 31.942034
8 31.793401
9 31.764999
10 31.344726
11 31.020389
12 31.011368
13 30.984630
14 30.815009
15 30.799777
16 30.769696
17 30.652118
18 30.480728
19 30.206730
20 30.189698
21 29.982430
22 29.946410
23 29.900491
24 29.725605
25 29.668490
26 29.441584
27 29.177217
28 29.158196
29 29.069617
30 28.963655
31 28.956291
32 28.753780
33 28.716376
34 28.623943
35 28.576333
36 28.574207
37 28.559126
38 28.502512
39 28.482641
40 28.407567
41 28.390784
42 28.365332
43 28.353198
44 28.279501
45 28.278574
46 28.246538
47 28.232332
48 28.223686
49 28.193293
50 28.152634
51 28.125542
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #13 of 50
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #13 of 50
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.607 0.089 0.033 +25.26 4.62 0 2 35.11/ 35.11
2 3 0.073 0.296 0.167 +24.70 4.34 8 1 33.76/ 33.76
3 4 0.642 0.398 0.061 +24.41 4.31 6 2 33.65/ 33.65
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.262805 2
2 24.699358 1
3 24.407554 2
$$
SET #12 of 32 TRIAL #14 of 50
-----------------------------
Search Euler = 278.4 89.9 140.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2469
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1939 (4.69)
Highest Score (Z-score): 39.3303 (5.58)
Lowest Score (Z-score): -6.95073 (-4.30)
Finding symmetry equivalents...
Done
1101 unique interpolated peaks in FTF
Storing points...
Done
1101 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 8 sites over 67.5% of top
8 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.407 0.978 0.016 39.5551 5.63
2 0.407 0.977 0.016 39.5219 5.62
3 0.389 0.405 0.849 33.3758 4.31
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.555124
2 39.521864
3 33.375751
4 32.700613
5 32.330312
6 32.114935
7 31.920177
8 31.841834
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #14 of 50
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #14 of 50
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.407 0.978 0.016 +29.12 5.63 0 2 39.56/ 39.56
2 3 0.389 0.405 0.849 +24.91 4.31 11 1 33.38/ 33.38
3 4 0.125 0.007 0.054 +23.27 4.16 6 1 32.70/ 32.70
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.123520 2
2 24.909079 1
3 23.270672 1
$$
SET #12 of 32 TRIAL #15 of 50
-----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8541
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4817 (5.21)
Highest Score (Z-score): 34.915 (4.50)
Lowest Score (Z-score): -10.0665 (-4.14)
Finding symmetry equivalents...
Done
881 unique interpolated peaks in FTF
Storing points...
Done
881 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.578 0.980 0.071 35.1313 4.54
2 0.569 0.968 0.066 34.7650 4.47
3 0.943 0.968 0.569 33.9053 4.31
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.131292
2 34.764972
3 33.905307
4 33.124360
5 33.032987
6 33.015047
7 32.703735
8 32.679924
9 32.660704
10 32.267457
11 32.265182
12 31.680831
13 31.356612
14 31.202487
15 31.014664
16 30.749703
17 30.745328
18 30.740749
19 30.538111
20 30.315478
21 30.189225
22 30.112685
23 29.695095
24 29.632099
25 29.604550
26 29.465685
27 29.425025
28 29.417203
29 29.352241
30 29.345410
31 28.989704
32 28.913856
33 28.819493
34 28.652682
35 28.646313
36 28.513449
37 28.400404
38 28.391259
39 28.373131
40 28.339811
41 28.223536
42 28.053754
43 28.042602
44 28.006506
45 27.738048
46 27.488811
47 27.474964
48 27.445193
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #15 of 50
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #15 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.578 0.980 0.071 +22.88 4.54 0 2 35.13/ 35.13
2 11 0.304 0.152 0.161 +22.77 3.99 8 2 32.27/ 32.27
3 4 0.233 0.981 0.566 +22.34 4.16 15 1 33.12/ 33.12
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.884502 2
2 22.769433 2
3 22.342207 1
$$
SET #12 of 32 TRIAL #16 of 50
-----------------------------
Search Euler = 276.0 66.7 131.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1633
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9095 (4.69)
Highest Score (Z-score): 32.9742 (4.28)
Lowest Score (Z-score): -5.2735 (-3.88)
Finding symmetry equivalents...
Done
1012 unique interpolated peaks in FTF
Storing points...
Done
1012 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.389 0.936 0.016 33.0225 4.29
2 0.140 0.981 0.585 31.5414 3.97
3 0.686 0.477 0.967 30.8134 3.82
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.022540
2 31.541387
3 30.813360
4 30.797948
5 30.669928
6 30.391482
7 30.381994
8 30.324653
9 29.937559
10 29.872501
11 29.551497
12 29.547920
13 29.510694
14 29.292997
15 29.280963
16 29.164216
17 29.092551
18 29.082434
19 28.952857
20 28.916997
21 28.886830
22 28.746886
23 28.532795
24 28.473148
25 28.348967
26 28.341975
27 28.330734
28 28.103373
29 28.099109
30 28.098736
31 28.073911
32 28.008652
33 27.853248
34 27.721222
35 27.535721
36 27.530219
37 27.500677
38 27.470200
39 27.455209
40 27.441658
41 27.434086
42 27.422340
43 27.280359
44 27.228830
45 27.192498
46 27.107968
47 27.003866
48 27.001185
49 26.969538
50 26.931785
51 26.916127
52 26.718436
53 26.717917
54 26.633081
55 26.631925
56 26.589476
57 26.586731
58 26.566670
59 26.564550
60 26.552216
61 26.535564
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #16 of 50
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #16 of 50
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.389 0.936 0.016 +23.38 4.29 0 1 33.02/ 33.02
2 4 0.687 0.478 0.968 +22.54 3.82 10 3 30.80/ 30.81
3 5 0.409 0.945 0.980 +22.07 3.79 1 1 30.67/ 30.67
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.381240 1
2 22.537249 3
3 22.068339 1
$$
SET #12 of 32 TRIAL #17 of 50
-----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6422
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1291 (4.66)
Highest Score (Z-score): 34.2274 (4.53)
Lowest Score (Z-score): -5.21507 (-3.94)
Finding symmetry equivalents...
Done
981 unique interpolated peaks in FTF
Storing points...
Done
981 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.223 0.442 0.128 34.2386 4.53
2 0.233 0.453 0.136 33.7735 4.43
3 0.853 0.526 0.013 32.9577 4.26
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.238601
2 33.773492
3 32.957722
4 32.944480
5 32.704451
6 32.452692
7 32.265013
8 31.789917
9 30.633492
10 30.364869
11 30.239448
12 30.100820
13 30.092948
14 30.062232
15 29.296526
16 29.114631
17 28.664659
18 28.652227
19 28.620642
20 28.513138
21 28.491433
22 28.487154
23 28.461694
24 28.351478
25 28.338446
26 28.324578
27 28.304706
28 28.193102
29 28.121150
30 28.099198
31 28.069751
32 28.068903
33 28.060626
34 27.992507
35 27.991813
36 27.942113
37 27.926158
38 27.850218
39 27.822178
40 27.807857
41 27.773138
42 27.765815
43 27.700474
44 27.698168
45 27.695802
46 27.673809
47 27.640231
48 27.635110
49 27.630878
50 27.615680
51 27.601294
52 27.590841
53 27.570686
54 27.563834
55 27.511270
56 27.475867
57 27.439641
58 27.423189
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #17 of 50
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #17 of 50
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.223 0.442 0.128 +24.69 4.53 0 2 34.24/ 34.24
2 5 0.212 0.074 0.855 +23.96 4.20 9 1 32.70/ 32.70
3 4 0.855 0.530 0.015 +23.65 4.26 9 5 32.94/ 32.96
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.687381 2
2 23.964946 1
3 23.646624 5
$$
SET #12 of 32 TRIAL #18 of 50
-----------------------------
Search Euler = 277.6 101.4 149.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2798
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0453 (4.55)
Highest Score (Z-score): 33.5521 (4.51)
Lowest Score (Z-score): -5.11237 (-3.99)
Finding symmetry equivalents...
Done
1048 unique interpolated peaks in FTF
Storing points...
Done
1048 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.396 0.958 0.046 33.6880 4.54
2 0.396 0.958 0.046 33.6810 4.54
3 0.242 0.059 0.941 31.4380 4.04
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.687956
2 33.681025
3 31.438016
4 31.436805
5 29.301705
6 29.276422
7 29.033209
8 28.956802
9 28.235436
10 28.090771
11 28.081504
12 28.059069
13 28.054461
14 28.052348
15 28.011068
16 27.994756
17 27.991757
18 27.985394
19 27.981979
20 27.970820
21 27.878681
22 27.777381
23 27.763218
24 27.746798
25 27.710881
26 27.680071
27 27.647797
28 27.642960
29 27.604645
30 27.591128
31 27.468479
32 27.443017
33 27.403817
34 27.295035
35 27.293565
36 27.075984
37 27.060653
38 27.059249
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #18 of 50
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #18 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.396 0.958 0.046 +24.23 4.54 0 2 33.68/ 33.69
2 4 0.394 0.421 0.845 +22.83 4.04 11 1 31.44/ 31.44
3 3 0.242 0.059 0.941 +21.93 4.04 6 1 31.44/ 31.44
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.231208 2
2 22.828828 1
3 21.929369 1
$$
SET #12 of 32 TRIAL #19 of 50
-----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8752
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4977 (5.15)
Highest Score (Z-score): 35.0275 (4.57)
Lowest Score (Z-score): -9.42042 (-4.06)
Finding symmetry equivalents...
Done
868 unique interpolated peaks in FTF
Storing points...
Done
868 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.915 0.899 0.953 35.0997 4.59
2 0.918 0.902 0.954 35.0910 4.58
3 0.891 0.873 0.940 33.4861 4.27
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.099678
2 35.090984
3 33.486105
4 33.163595
5 32.933986
6 32.887850
7 32.323899
8 32.299326
9 31.816716
10 31.786128
11 31.615042
12 31.247529
13 31.245415
14 30.751665
15 30.749064
16 30.071919
17 30.063242
18 30.020338
19 29.821798
20 29.778171
21 29.464914
22 29.447904
23 28.720189
24 28.708999
25 28.685586
26 28.679748
27 28.638355
28 28.613778
29 28.510132
30 28.504601
31 28.153240
32 28.145536
33 28.144285
34 28.140427
35 28.118742
36 28.063027
37 27.938472
38 27.923325
39 27.573974
40 27.546867
41 27.495520
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #19 of 50
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #19 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.101 0.366 0.984 +22.50 4.16 0 2 32.93/ 32.93
2 9 0.147 0.835 0.488 +22.06 3.95 15 2 31.82/ 31.82
3 3 0.891 0.873 0.940 +21.96 4.27 9 1 33.49/ 33.49
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.499111 2
2 22.063442 2
3 21.962358 1
$$
SET #12 of 32 TRIAL #20 of 50
-----------------------------
Search Euler = 275.7 92.4 145.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2618
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.63 (4.64)
Highest Score (Z-score): 36.1632 (5.07)
Lowest Score (Z-score): -6.45715 (-4.11)
Finding symmetry equivalents...
Done
1132 unique interpolated peaks in FTF
Storing points...
Done
1132 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 12 sites over 67.5% of top
12 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.411 0.983 0.018 36.3510 5.11
2 0.410 0.982 0.017 36.3004 5.10
3 0.390 0.407 0.847 34.2523 4.66
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.351000
2 36.300383
3 34.252291
4 34.245030
5 30.886055
6 30.675547
7 30.621889
8 30.437928
9 30.264815
10 30.231538
11 30.064698
12 29.630749
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #20 of 50
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #20 of 50
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.411 0.983 0.018 +26.40 5.11 0 2 36.35/ 36.35
2 3 0.390 0.407 0.847 +25.60 4.66 11 2 34.25/ 34.25
3 5 0.125 0.993 0.565 +21.78 3.93 13 1 30.89/ 30.89
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.396800 2
2 25.602960 2
3 21.784068 1
$$
SET #12 of 32 TRIAL #21 of 50
-----------------------------
Search Euler = 90.8 117.9 142.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1273
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5573 (5.01)
Highest Score (Z-score): 34.58 (4.59)
Lowest Score (Z-score): -7.78865 (-3.86)
Finding symmetry equivalents...
Done
814 unique interpolated peaks in FTF
Storing points...
Done
814 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.873 0.202 0.877 34.7318 4.62
2 0.379 0.201 0.871 32.4393 4.16
3 0.110 0.371 0.992 32.2583 4.13
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.731845
2 32.439268
3 32.258313
4 32.229938
5 31.829517
6 31.181693
7 31.158458
8 31.151223
9 31.123878
10 30.927090
11 30.909956
12 30.843434
13 30.791452
14 30.786853
15 30.777184
16 30.662158
17 30.615394
18 30.608394
19 30.522603
20 30.377995
21 30.296359
22 30.111783
23 30.077302
24 30.061039
25 29.975349
26 29.952316
27 29.936368
28 29.560362
29 29.447378
30 28.948964
31 28.522825
32 28.468698
33 28.413270
34 27.601368
35 27.579490
36 27.559830
37 27.527919
38 27.520844
39 27.424314
40 27.387267
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #21 of 50
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #21 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.873 0.202 0.877 +23.42 4.62 0 1 34.73/ 34.73
2 5 0.793 0.679 0.419 +22.74 4.04 14 1 31.83/ 31.83
3 9 0.132 0.817 0.480 +22.43 3.90 15 3 31.12/ 31.16
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.422906 1
2 22.741734 1
3 22.431751 3
$$
SET #12 of 32 TRIAL #22 of 50
-----------------------------
Search Euler = 286.2 99.8 151.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6866
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8716 (4.70)
Highest Score (Z-score): 34.0297 (4.72)
Lowest Score (Z-score): -7.58144 (-4.14)
Finding symmetry equivalents...
Done
1019 unique interpolated peaks in FTF
Storing points...
Done
1019 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.426 0.020 0.567 34.1408 4.74
2 0.127 0.937 0.379 31.4302 4.16
3 0.141 0.945 0.385 30.9856 4.07
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.140825
2 31.430211
3 30.985558
4 30.724140
5 30.548886
6 30.509702
7 29.842373
8 29.249351
9 28.653132
10 28.414751
11 28.414508
12 28.074586
13 27.943784
14 27.906155
15 27.757612
16 27.737534
17 27.226354
18 27.153619
19 27.142083
20 27.020417
21 27.018579
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #22 of 50
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #22 of 50
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.426 0.020 0.567 +24.91 4.74 0 1 34.14/ 34.14
2 2 0.127 0.937 0.379 +23.04 4.16 7 3 31.43/ 31.43
3 4 0.640 0.901 0.440 +22.45 4.01 7 1 30.72/ 30.72
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.910176 1
2 23.041793 3
3 22.449510 1
$$
SET #12 of 32 TRIAL #23 of 50
-----------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1642
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6322 (4.63)
Highest Score (Z-score): 33.6981 (4.55)
Lowest Score (Z-score): -7.72566 (-4.40)
Finding symmetry equivalents...
Done
1008 unique interpolated peaks in FTF
Storing points...
Done
1008 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.612 0.094 0.043 33.8765 4.59
2 0.611 0.094 0.043 33.8448 4.58
3 0.082 0.305 0.173 32.9588 4.39
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.876484
2 33.844822
3 32.958779
4 32.914102
5 32.165351
6 30.533240
7 30.521281
8 29.852789
9 29.807391
10 29.369051
11 29.101205
12 29.076764
13 28.859108
14 28.847464
15 28.803374
16 28.532066
17 28.512355
18 28.480920
19 28.422582
20 28.418016
21 28.352437
22 28.296106
23 28.287074
24 28.158417
25 28.118614
26 28.117601
27 28.099939
28 28.096335
29 27.991661
30 27.975946
31 27.829181
32 27.768262
33 27.742942
34 27.737092
35 27.707905
36 27.706149
37 27.703490
38 27.680569
39 27.657505
40 27.645497
41 27.637949
42 27.597894
43 27.586657
44 27.564566
45 27.382191
46 27.318856
47 27.293957
48 27.273124
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #23 of 50
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #23 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.612 0.094 0.043 +24.21 4.59 0 2 33.88/ 33.88
2 4 0.080 0.303 0.172 +23.66 4.38 8 2 32.91/ 32.96
3 5 0.650 0.402 0.063 +23.29 4.22 6 1 32.17/ 32.17
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.209826 2
2 23.663875 2
3 23.292004 1
$$
SET #12 of 32 TRIAL #24 of 50
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5463
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4394 (4.70)
Highest Score (Z-score): 34.1265 (4.61)
Lowest Score (Z-score): -8.87214 (-4.53)
Finding symmetry equivalents...
Done
1119 unique interpolated peaks in FTF
Storing points...
Done
1119 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.606 0.091 0.034 34.1664 4.62
2 0.606 0.090 0.033 34.1597 4.62
3 0.595 0.079 0.026 33.2271 4.42
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.166373
2 34.159655
3 33.227058
4 31.170352
5 31.165050
6 31.055303
7 31.052382
8 30.611872
9 30.571437
10 30.325362
11 30.138317
12 30.125306
13 29.934681
14 29.880609
15 29.824099
16 29.679944
17 28.996029
18 28.987252
19 28.920169
20 28.904204
21 28.797152
22 28.711041
23 28.673775
24 28.665185
25 28.601457
26 28.592418
27 28.569927
28 28.555957
29 28.494539
30 28.462868
31 28.445407
32 28.425257
33 28.371328
34 28.359473
35 28.315214
36 28.045543
37 28.002218
38 27.985536
39 27.961023
40 27.702028
41 27.639002
42 27.572667
43 27.499877
44 27.491097
45 27.473196
46 27.460131
47 27.442875
48 27.177612
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #24 of 50
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #24 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.606 0.091 0.034 +24.24 4.62 0 3 34.17/ 34.17
2 5 0.068 0.948 0.455 +22.24 3.98 16 2 31.17/ 31.17
3 11 0.670 0.356 0.010 +21.68 3.76 5 1 30.14/ 30.14
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.237679 3
2 22.237303 2
3 21.675625 1
$$
SET #12 of 32 TRIAL #25 of 50
-----------------------------
Search Euler = 97.8 63.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5468
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2798 (4.78)
Highest Score (Z-score): 34.8344 (4.72)
Lowest Score (Z-score): -7.95666 (-4.23)
Finding symmetry equivalents...
Done
1145 unique interpolated peaks in FTF
Storing points...
Done
1145 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.993 0.449 0.941 34.9861 4.75
2 0.466 0.091 0.078 33.6693 4.48
3 0.195 0.065 0.015 33.2812 4.39
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.986073
2 33.669279
3 33.281249
4 30.708752
5 30.703666
6 30.089263
7 29.969770
8 29.940768
9 29.938746
10 29.928846
11 29.926434
12 29.922121
13 29.921003
14 29.895716
15 29.840989
16 29.637351
17 29.635577
18 29.590863
19 29.584021
20 29.449235
21 29.424559
22 29.297395
23 29.165649
24 29.122532
25 28.938280
26 28.936483
27 28.836242
28 28.662588
29 28.661361
30 28.611512
31 28.594496
32 28.586689
33 28.573161
34 28.353831
35 28.313594
36 28.296693
37 28.154336
38 28.120977
39 28.071889
40 27.802118
41 27.654573
42 27.654396
43 27.649990
44 27.627932
45 27.627775
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #25 of 50
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #25 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.993 0.449 0.941 +25.96 4.75 0 1 34.99/ 34.99
2 3 0.195 0.065 0.015 +24.17 4.39 11 1 33.28/ 33.28
3 2 0.466 0.091 0.078 +23.49 4.48 11 1 33.67/ 33.67
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.955546 1
2 24.174822 1
3 23.491105 1
$$
SET #12 of 32 TRIAL #26 of 50
-----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4003
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0379 (4.77)
Highest Score (Z-score): 35.1179 (4.84)
Lowest Score (Z-score): -10.0339 (-4.63)
Finding symmetry equivalents...
Done
962 unique interpolated peaks in FTF
Storing points...
Done
962 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.226 0.058 0.096 35.4116 4.90
2 0.391 0.129 0.909 34.3181 4.67
3 0.407 0.141 0.917 33.4938 4.50
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.411648
2 34.318114
3 33.493772
4 33.455621
5 32.153674
6 32.076783
7 32.062114
8 30.477294
9 30.449760
10 30.193591
11 29.987014
12 29.634494
13 29.608813
14 29.605779
15 29.442595
16 29.359483
17 29.358934
18 29.354053
19 28.811270
20 28.739780
21 28.597962
22 28.584158
23 28.555118
24 28.300642
25 28.122205
26 28.085363
27 27.940575
28 27.902163
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #26 of 50
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #26 of 50
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.226 0.058 0.096 +25.65 4.90 0 1 35.41/ 35.41
2 2 0.391 0.129 0.909 +25.04 4.67 6 3 34.32/ 34.32
3 5 0.241 0.864 0.992 +22.77 4.22 5 1 32.15/ 32.15
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.649358 1
2 25.044707 3
3 22.771637 1
$$
SET #12 of 32 TRIAL #27 of 50
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4228
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6376 (4.76)
Highest Score (Z-score): 36.3612 (4.99)
Lowest Score (Z-score): -7.28463 (-4.19)
Finding symmetry equivalents...
Done
1024 unique interpolated peaks in FTF
Storing points...
Done
1024 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.401 0.947 0.029 36.4017 5.00
2 0.400 0.946 0.029 36.3900 4.99
3 0.201 0.830 0.256 32.6979 4.22
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.401655
2 36.389984
3 32.697900
4 32.694062
5 32.095673
6 32.057292
7 31.780476
8 31.499903
9 31.139352
10 31.085167
11 31.018803
12 30.368955
13 30.112193
14 30.044154
15 28.888226
16 28.700145
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #27 of 50
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #27 of 50
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.400 0.946 0.029 +25.09 4.99 0 2 36.39/ 36.40
2 3 0.201 0.830 0.256 +22.84 4.22 8 2 32.70/ 32.70
3 6 0.402 0.790 0.904 +22.44 4.08 4 3 32.06/ 32.10
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.094962 2
2 22.837941 2
3 22.436783 3
$$
SET #12 of 32 TRIAL #28 of 50
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7592
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2627 (4.66)
Highest Score (Z-score): 32.0235 (4.24)
Lowest Score (Z-score): -8.02637 (-4.35)
Finding symmetry equivalents...
Done
949 unique interpolated peaks in FTF
Storing points...
Done
949 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.856 0.454 0.948 32.1096 4.26
2 0.605 0.087 0.029 31.9085 4.21
3 0.071 0.292 0.160 31.5479 4.13
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.109584
2 31.908452
3 31.547870
4 31.227506
5 30.892547
6 30.655278
7 30.223182
8 29.844446
9 29.507112
10 29.211231
11 29.172411
12 29.086991
13 29.012727
14 28.959792
15 28.946397
16 28.925863
17 28.853784
18 28.510348
19 28.503003
20 28.488409
21 28.472189
22 28.457593
23 28.437096
24 28.415532
25 28.230466
26 28.228787
27 28.008616
28 27.961272
29 27.842792
30 27.569384
31 27.516798
32 27.394294
33 27.364603
34 27.325921
35 27.276297
36 27.246414
37 27.131653
38 27.123649
39 27.116224
40 27.090879
41 27.074236
42 27.064933
43 27.058294
44 27.027086
45 27.024902
46 27.024404
47 26.823816
48 26.798946
49 26.729282
50 26.667060
51 26.643618
52 26.635663
53 26.568920
54 26.489987
55 26.460904
56 26.406242
57 26.292006
58 26.173282
59 26.141728
60 26.127146
61 26.120018
62 26.117358
63 26.114203
64 26.107765
65 26.102059
66 26.094847
67 26.005905
68 25.974796
69 25.974321
70 25.952306
71 25.896845
72 25.834996
73 25.822897
74 25.771475
75 25.728509
76 25.727527
77 25.716349
78 25.661071
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #28 of 50
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #28 of 50
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.071 0.292 0.160 +22.92 4.13 0 2 31.55/ 31.55
2 1 0.856 0.454 0.948 +22.15 4.26 9 1 32.11/ 32.11
3 2 0.605 0.087 0.029 +21.99 4.21 8 1 31.91/ 31.91
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.924248 2
2 22.147000 1
3 21.993077 1
$$
SET #12 of 32 TRIAL #29 of 50
-----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6599
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6066 (4.63)
Highest Score (Z-score): 31.6107 (4.11)
Lowest Score (Z-score): -6.53113 (-4.14)
Finding symmetry equivalents...
Done
955 unique interpolated peaks in FTF
Storing points...
Done
955 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.660 0.399 0.064 31.6376 4.11
2 0.087 0.307 0.171 31.5228 4.09
3 0.086 0.307 0.171 31.5044 4.09
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.637640
2 31.522848
3 31.504365
4 30.990821
5 30.122026
6 30.051607
7 30.038365
8 29.210735
9 29.199013
10 29.109277
11 28.824135
12 28.587336
13 28.539329
14 28.522382
15 28.374942
16 28.313275
17 28.311459
18 28.285457
19 28.275538
20 28.268958
21 28.261768
22 28.241041
23 28.189041
24 28.174558
25 28.076211
26 28.030310
27 28.021187
28 27.877876
29 27.827165
30 27.798731
31 27.738834
32 27.728174
33 27.720652
34 27.719544
35 27.695823
36 27.685166
37 27.668868
38 27.643696
39 27.641853
40 27.546453
41 27.536939
42 27.473042
43 27.472437
44 27.458401
45 27.347038
46 27.301092
47 27.157965
48 27.101336
49 26.978862
50 26.958212
51 26.956705
52 26.711574
53 26.707412
54 26.619380
55 26.619245
56 26.571964
57 26.552286
58 26.528394
59 26.449920
60 26.443900
61 26.443110
62 26.384846
63 26.197360
64 26.179552
65 26.148131
66 26.127167
67 26.126475
68 26.125169
69 26.120106
70 26.110009
71 26.109297
72 26.105429
73 26.067200
74 26.048103
75 25.974682
76 25.937238
77 25.776314
78 25.729498
79 25.703299
80 25.683318
81 25.642747
82 25.641711
83 25.608465
84 25.603333
85 25.574639
86 25.563270
87 25.464312
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #29 of 50
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #29 of 50
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.660 0.399 0.064 +23.12 4.11 0 1 31.64/ 31.64
2 3 0.086 0.307 0.171 +21.98 4.09 10 3 31.50/ 31.52
3 10 0.894 0.941 0.433 +20.68 3.57 12 1 29.11/ 29.11
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.120212 1
2 21.979150 3
3 20.677000 1
$$
SET #12 of 32 TRIAL #30 of 50
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2599
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3013 (4.82)
Highest Score (Z-score): 32.2342 (4.14)
Lowest Score (Z-score): -7.3063 (-4.07)
Finding symmetry equivalents...
Done
847 unique interpolated peaks in FTF
Storing points...
Done
847 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.070 0.061 0.991 32.4216 4.18
2 0.110 0.402 0.880 31.7268 4.03
3 0.310 0.904 0.373 31.4016 3.96
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.421645
2 31.726754
3 31.401590
4 30.400478
5 29.772393
6 29.692178
7 29.686567
8 29.679726
9 29.660544
10 29.601385
11 29.587069
12 29.574667
13 29.572327
14 29.416419
15 29.405585
16 29.256045
17 29.206112
18 29.139179
19 29.120538
20 29.110007
21 29.067792
22 29.012643
23 28.658093
24 28.628715
25 28.625346
26 28.619742
27 28.615775
28 28.611186
29 28.579080
30 28.549675
31 28.534586
32 28.521366
33 28.467371
34 28.450170
35 28.196764
36 28.089391
37 28.037529
38 27.945293
39 27.937829
40 27.851085
41 27.842030
42 27.816115
43 27.777934
44 27.661170
45 27.291609
46 27.242170
47 27.200796
48 27.193132
49 27.183572
50 26.964526
51 26.929731
52 26.898405
53 26.834860
54 26.818253
55 26.803836
56 26.795652
57 26.792933
58 26.783449
59 26.782655
60 26.770490
61 26.765103
62 26.758508
63 26.661395
64 26.652784
65 26.629263
66 26.616989
67 26.511257
68 26.337036
69 26.331900
70 26.329229
71 26.307085
72 26.307045
73 26.264901
74 26.233669
75 26.228080
76 26.179561
77 26.175062
78 26.107983
79 26.043183
80 26.029566
81 26.008297
82 25.920451
83 25.917975
84 25.914358
85 25.906773
86 25.894396
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #30 of 50
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #30 of 50
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.070 0.061 0.991 +23.65 4.18 0 1 32.42/ 32.42
2 2 0.110 0.402 0.880 +22.37 4.03 8 1 31.73/ 31.73
3 3 0.310 0.904 0.373 +21.02 3.96 13 1 31.40/ 31.40
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.647083 1
2 22.365141 1
3 21.017864 1
$$
SET #12 of 32 TRIAL #31 of 50
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3649
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2549 (4.76)
Highest Score (Z-score): 34.3126 (4.64)
Lowest Score (Z-score): -6.22007 (-3.88)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.198 0.853 0.895 34.4118 4.66
2 0.198 0.852 0.894 34.3926 4.65
3 0.471 0.012 0.958 34.3551 4.65
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.411815
2 34.392591
3 34.355083
4 34.299137
5 33.882970
6 32.590101
7 32.579078
8 32.483417
9 32.070840
10 31.241304
11 28.997142
12 28.925650
13 28.740850
14 28.732321
15 28.473461
16 28.230613
17 28.215389
18 28.124664
19 28.110230
20 28.077033
21 28.074772
22 27.851410
23 27.543458
24 27.521674
25 27.506090
26 27.423629
27 27.391387
28 27.372346
29 27.368603
30 27.366603
31 27.360836
32 27.346417
33 27.267870
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #31 of 50
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #31 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.471 0.012 0.958 +24.48 4.65 0 2 34.36/ 34.36
2 1 0.198 0.853 0.895 +23.86 4.66 5 2 34.41/ 34.41
3 8 0.430 0.910 0.906 +23.53 4.25 2 1 32.48/ 32.48
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.481139 2
2 23.855586 2
3 23.529189 1
$$
SET #12 of 32 TRIAL #32 of 50
-----------------------------
Search Euler = 277.1 82.1 127.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3708
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1143 (4.77)
Highest Score (Z-score): 36.0151 (5.01)
Lowest Score (Z-score): -7.35488 (-4.08)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.391 0.958 0.993 36.1128 5.03
2 0.391 0.958 0.993 36.0917 5.03
3 0.647 0.797 0.924 32.4387 4.26
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.112824
2 36.091659
3 32.438681
4 32.420218
5 31.603806
6 31.585149
7 30.722458
8 30.706710
9 30.088807
10 29.689216
11 29.529179
12 29.433442
13 29.259272
14 29.071800
15 28.946918
16 28.945992
17 28.729062
18 28.590746
19 28.581695
20 28.492739
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #32 of 50
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #32 of 50
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.391 0.958 0.993 +26.23 5.03 0 2 36.11/ 36.11
2 4 0.648 0.796 0.923 +22.02 4.26 8 2 32.42/ 32.44
3 5 0.135 0.990 0.065 +21.92 4.09 6 2 31.60/ 31.60
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.232617 2
2 22.021251 2
3 21.918033 2
$$
SET #12 of 32 TRIAL #33 of 50
-----------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1522
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.459 (4.64)
Highest Score (Z-score): 34.9243 (4.85)
Lowest Score (Z-score): -10.5479 (-4.96)
Finding symmetry equivalents...
Done
1044 unique interpolated peaks in FTF
Storing points...
Done
1044 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.226 0.065 0.093 34.9825 4.86
2 0.226 0.065 0.093 34.9799 4.86
3 0.393 0.133 0.910 33.0247 4.44
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.982463
2 34.979926
3 33.024676
4 32.384563
5 32.344715
6 32.314920
7 31.453444
8 31.426513
9 30.602111
10 30.590281
11 30.278684
12 30.105485
13 29.870503
14 29.762149
15 29.642783
16 29.216491
17 29.010194
18 28.996368
19 28.986084
20 28.812599
21 28.809719
22 28.756437
23 28.683976
24 28.562801
25 28.540600
26 28.487304
27 28.453380
28 28.440539
29 28.415283
30 28.341472
31 28.194777
32 28.054311
33 27.962829
34 27.943072
35 27.789513
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #33 of 50
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #33 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.226 0.065 0.093 +25.51 4.86 0 2 34.98/ 34.98
2 3 0.393 0.133 0.910 +23.66 4.44 6 2 33.02/ 33.02
3 6 0.471 0.721 0.898 +22.50 4.28 11 2 32.31/ 32.34
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.511378 2
2 23.661990 2
3 22.497936 2
$$
SET #12 of 32 TRIAL #34 of 50
-----------------------------
Search Euler = 276.6 64.7 143.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6533
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8952 (4.61)
Highest Score (Z-score): 31.2762 (4.20)
Lowest Score (Z-score): -7.30881 (-4.16)
Finding symmetry equivalents...
Done
1009 unique interpolated peaks in FTF
Storing points...
Done
1009 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.398 0.931 0.014 31.4046 4.23
2 0.416 0.003 0.053 31.2435 4.19
3 0.416 0.002 0.052 31.2353 4.19
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.404582
2 31.243533
3 31.235282
4 30.944121
5 30.746265
6 30.643545
7 28.575055
8 28.544696
9 28.289542
10 28.242870
11 28.214660
12 28.211215
13 28.210783
14 28.209610
15 28.204211
16 28.194317
17 28.150893
18 28.118402
19 27.966921
20 27.959747
21 27.944142
22 27.867855
23 27.861561
24 27.834803
25 27.821014
26 27.555516
27 27.543130
28 27.041100
29 27.035080
30 26.991339
31 26.737875
32 26.724704
33 26.669196
34 26.533450
35 26.377050
36 26.301808
37 26.286842
38 26.123968
39 26.120553
40 26.118596
41 26.116118
42 26.074206
43 26.070042
44 25.908398
45 25.818825
46 25.732069
47 25.680311
48 25.616490
49 25.434838
50 25.383526
51 25.376094
52 25.363416
53 25.346290
54 25.335700
55 25.331392
56 25.311114
57 25.152205
58 25.066969
59 25.066628
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #34 of 50
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #34 of 50
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.416 0.003 0.053 +22.76 4.19 0 3 31.24/ 31.24
2 6 0.408 0.970 0.035 +22.04 4.06 1 2 30.64/ 30.75
3 17 0.442 0.541 0.948 +21.32 3.52 10 2 28.15/ 28.15
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.763368 3
2 22.035352 2
3 21.318357 2
$$
SET #12 of 32 TRIAL #35 of 50
-----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1755
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1579 (4.98)
Highest Score (Z-score): 32.3274 (4.25)
Lowest Score (Z-score): -7.72361 (-3.79)
Finding symmetry equivalents...
Done
879 unique interpolated peaks in FTF
Storing points...
Done
879 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.863 0.208 0.873 32.4301 4.27
2 0.863 0.208 0.874 32.4069 4.26
3 0.377 0.715 0.869 30.9780 3.98
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.430070
2 32.406870
3 30.977966
4 30.920055
5 30.906545
6 30.857665
7 30.740650
8 30.559223
9 30.490589
10 30.451499
11 30.129500
12 29.978395
13 29.796754
14 29.547879
15 28.644348
16 28.633728
17 28.143462
18 28.083708
19 28.062633
20 27.997049
21 27.858512
22 27.839617
23 27.700642
24 27.589880
25 27.583859
26 27.558387
27 27.488500
28 27.476667
29 27.459630
30 27.380886
31 27.362824
32 27.321988
33 27.288673
34 27.265445
35 27.251065
36 27.238205
37 27.235370
38 27.136210
39 26.963221
40 26.948424
41 26.856387
42 26.848802
43 26.821639
44 26.753764
45 26.701343
46 26.566533
47 26.511434
48 26.477493
49 26.473695
50 26.453820
51 26.446130
52 26.326015
53 26.298732
54 26.277252
55 26.187104
56 26.106655
57 26.072584
58 26.045161
59 26.033531
60 25.930548
61 25.886051
62 25.730938
63 25.729870
64 25.682558
65 25.611029
66 25.557763
67 25.543365
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #35 of 50
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #35 of 50
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.373 0.749 0.905 +22.07 3.95 0 2 30.86/ 30.86
2 2 0.863 0.208 0.874 +21.64 4.26 10 2 32.41/ 32.43
3 11 0.836 0.763 0.099 +21.26 3.81 10 1 30.13/ 30.13
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.074964 2
2 21.641752 2
3 21.262206 1
$$
SET #12 of 32 TRIAL #36 of 50
-----------------------------
Search Euler = 131.1 23.1 117.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4337
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5743 (4.70)
Highest Score (Z-score): 37.8036 (5.58)
Lowest Score (Z-score): -9.30152 (-4.44)
Finding symmetry equivalents...
Done
880 unique interpolated peaks in FTF
Storing points...
Done
880 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.197 0.999 0.043 37.8185 5.59
2 0.230 0.983 0.882 29.8119 3.88
3 0.335 0.522 0.503 29.6967 3.86
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.818498
2 29.811857
3 29.696662
4 29.683204
5 29.568967
6 29.508598
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #36 of 50
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #36 of 50
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.197 0.999 0.043 +28.74 5.59 0 1 37.82/ 37.82
2 5 0.520 0.081 0.456 +21.11 3.83 12 1 29.57/ 29.57
3 2 0.230 0.983 0.882 +20.90 3.88 4 1 29.81/ 29.81
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.735418 1
2 21.110732 1
3 20.896932 1
$$
SET #12 of 32 TRIAL #37 of 50
-----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5004
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7969 (4.73)
Highest Score (Z-score): 34.845 (4.88)
Lowest Score (Z-score): -8.25042 (-4.24)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.388 0.946 0.048 35.0414 4.92
2 0.701 0.478 0.903 33.7561 4.65
3 0.394 0.111 0.142 30.6402 3.99
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.041410
2 33.756133
3 30.640235
4 29.605091
5 29.601055
6 29.594515
7 29.580107
8 29.453677
9 29.430231
10 28.918269
11 28.727240
12 28.555630
13 28.530006
14 28.368649
15 28.305384
16 28.231305
17 28.185200
18 28.079756
19 27.799788
20 27.627231
21 27.562442
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #37 of 50
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #37 of 50
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.388 0.946 0.048 +25.65 4.92 0 1 35.04/ 35.04
2 2 0.701 0.478 0.903 +25.09 4.65 12 1 33.76/ 33.76
3 4 0.854 0.712 0.500 +21.33 3.77 16 2 29.61/ 29.61
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.651815 1
2 25.092045 1
3 21.325480 2
$$
SET #12 of 32 TRIAL #38 of 50
-----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1763
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1666 (4.68)
Highest Score (Z-score): 33.9795 (4.66)
Lowest Score (Z-score): -11.5143 (-5.06)
Finding symmetry equivalents...
Done
1096 unique interpolated peaks in FTF
Storing points...
Done
1096 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.221 0.064 0.093 34.1069 4.69
2 0.391 0.127 0.908 32.6393 4.38
3 0.992 0.447 0.949 30.6337 3.95
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.106929
2 32.639277
3 30.633737
4 30.556847
5 30.551655
6 30.006592
7 29.780872
8 29.777102
9 29.663411
10 29.611255
11 29.419132
12 29.319932
13 29.147069
14 29.145553
15 29.083416
16 29.043566
17 28.957560
18 28.826493
19 28.721691
20 28.630992
21 28.414926
22 28.413565
23 27.979029
24 27.880381
25 27.864201
26 27.710704
27 27.685828
28 27.684393
29 27.618245
30 27.596574
31 27.355414
32 27.323866
33 27.284480
34 27.256285
35 27.234843
36 27.196599
37 27.189875
38 27.176704
39 27.170772
40 27.163946
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #38 of 50
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #38 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.221 0.064 0.093 +24.31 4.69 0 1 34.11/ 34.11
2 2 0.391 0.127 0.908 +23.10 4.38 6 1 32.64/ 32.64
3 8 0.484 0.484 0.861 +21.10 3.76 11 5 29.78/ 29.78
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.309708 1
2 23.101108 1
3 21.097648 5
$$
SET #12 of 32 TRIAL #39 of 50
-----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6764
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9611 (4.69)
Highest Score (Z-score): 31.9765 (4.27)
Lowest Score (Z-score): -6.05831 (-3.84)
Finding symmetry equivalents...
Done
971 unique interpolated peaks in FTF
Storing points...
Done
971 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.083 0.302 0.165 32.0760 4.29
2 0.082 0.300 0.165 32.0682 4.29
3 0.087 0.681 0.961 31.7731 4.23
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.076027
2 32.068183
3 31.773104
4 31.767930
5 31.521771
6 29.583945
7 29.567672
8 29.558638
9 29.232835
10 29.224547
11 29.177802
12 29.173282
13 29.129606
14 28.695197
15 28.664630
16 28.663282
17 28.630105
18 28.492006
19 28.236504
20 28.228011
21 28.072041
22 28.070949
23 27.657969
24 27.582751
25 27.534735
26 27.492318
27 27.483795
28 27.482914
29 27.431685
30 27.392542
31 27.355414
32 26.784695
33 26.760195
34 26.746528
35 26.460559
36 26.448505
37 26.380651
38 26.233618
39 26.199739
40 26.190865
41 26.171694
42 26.171637
43 26.095877
44 26.072879
45 26.043019
46 25.965359
47 25.827676
48 25.826147
49 25.805118
50 25.787192
51 25.780511
52 25.653501
53 25.642340
54 25.638458
55 25.621386
56 25.614062
57 25.604398
58 25.588387
59 25.546696
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #39 of 50
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #39 of 50
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.661 0.398 0.060 +22.86 4.17 0 1 31.52/ 31.52
2 2 0.082 0.300 0.165 +22.75 4.29 10 2 32.07/ 32.08
3 3 0.087 0.681 0.961 +21.48 4.23 9 2 31.77/ 31.77
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.859975 1
2 22.751803 2
3 21.480466 2
$$
SET #12 of 32 TRIAL #40 of 50
-----------------------------
Search Euler = 91.0 40.4 141.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6803
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5772 (4.71)
Highest Score (Z-score): 33.2522 (4.61)
Lowest Score (Z-score): -8.97737 (-4.37)
Finding symmetry equivalents...
Done
1022 unique interpolated peaks in FTF
Storing points...
Done
1022 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.224 0.066 0.094 33.4033 4.64
2 0.485 0.483 0.868 32.1727 4.38
3 0.484 0.482 0.867 32.1672 4.37
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.403297
2 32.172689
3 32.167235
4 31.562971
5 31.542832
6 31.519614
7 31.231038
8 31.203595
9 30.808773
10 30.794753
11 30.511492
12 30.312430
13 30.296146
14 28.794747
15 28.680089
16 28.624685
17 28.593845
18 28.590106
19 28.553916
20 28.539428
21 28.198928
22 27.988513
23 27.836967
24 27.762731
25 27.659114
26 27.617327
27 27.546929
28 27.533273
29 27.447648
30 27.421355
31 27.325338
32 27.318624
33 27.241645
34 27.230336
35 27.215166
36 27.027031
37 26.944696
38 26.871754
39 26.782622
40 26.744039
41 26.737080
42 26.730721
43 26.695562
44 26.609136
45 26.602460
46 26.588936
47 26.472222
48 26.434897
49 26.408840
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #40 of 50
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #40 of 50
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.224 0.066 0.094 +24.34 4.64 0 1 33.40/ 33.40
2 3 0.484 0.482 0.867 +23.65 4.37 11 3 32.17/ 32.17
3 11 0.400 0.132 0.914 +21.58 4.02 6 3 30.51/ 31.23
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.340973 1
2 23.645921 3
3 21.581514 3
$$
SET #12 of 32 TRIAL #41 of 50
-----------------------------
Search Euler = 276.4 61.7 138.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4195
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6698 (4.59)
Highest Score (Z-score): 32.2593 (4.48)
Lowest Score (Z-score): -6.35825 (-3.92)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.393 0.926 0.017 32.3197 4.49
2 0.393 0.927 0.017 32.2982 4.49
3 0.403 0.944 0.024 31.6720 4.35
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.319710
2 32.298184
3 31.672015
4 31.619962
5 30.333415
6 30.244323
7 28.756098
8 28.020182
9 28.008796
10 27.967882
11 27.807486
12 27.796261
13 27.760209
14 27.730268
15 27.639334
16 27.638541
17 27.597599
18 27.407433
19 27.295410
20 27.287090
21 27.181661
22 27.068463
23 26.939423
24 26.919003
25 26.826560
26 26.671714
27 26.671176
28 26.671087
29 26.571884
30 26.557712
31 26.530055
32 26.527346
33 26.521112
34 26.509887
35 26.486013
36 26.394917
37 26.298316
38 26.092680
39 26.010220
40 25.986104
41 25.975776
42 25.975186
43 25.923637
44 25.915417
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #41 of 50
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #41 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.403 0.944 0.024 +22.46 4.35 0 4 31.67/ 32.32
2 5 0.408 0.987 0.042 +21.55 4.06 1 2 30.33/ 30.33
3 7 0.353 0.846 0.840 +20.54 3.72 5 1 28.76/ 28.76
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.463963 4
2 21.553527 2
3 20.535709 1
$$
SET #12 of 32 TRIAL #42 of 50
-----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6305
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7005 (5.18)
Highest Score (Z-score): 39.5332 (5.57)
Lowest Score (Z-score): -11.3356 (-4.26)
Finding symmetry equivalents...
Done
874 unique interpolated peaks in FTF
Storing points...
Done
874 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 9 sites over 67.5% of top
9 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.310 0.161 0.915 39.7452 5.61
2 0.804 0.163 0.914 35.1395 4.72
3 0.327 0.041 0.585 33.4485 4.39
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.745192
2 35.139460
3 33.448519
4 31.724594
5 31.290355
6 31.083899
7 31.061056
8 30.579431
9 30.438851
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #42 of 50
0% 100%
|==| DONE
Top 9 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #42 of 50
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.310 0.161 0.915 +28.10 5.61 0 1 39.75/ 39.75
2 2 0.804 0.163 0.914 +23.68 4.72 10 1 35.14/ 35.14
3 3 0.327 0.041 0.585 +22.89 4.39 9 1 33.45/ 33.45
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.099983 1
2 23.681691 1
3 22.894118 1
$$
SET #12 of 32 TRIAL #43 of 50
-----------------------------
Search Euler = 263.9 156.1 310.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3449
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3381 (4.62)
Highest Score (Z-score): 30.8682 (4.23)
Lowest Score (Z-score): -8.69526 (-4.34)
Finding symmetry equivalents...
Done
1104 unique interpolated peaks in FTF
Storing points...
Done
1104 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 81 sites over 67.5% of top
81 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.760 0.708 0.462 31.0359 4.27
2 0.749 0.700 0.456 30.5447 4.16
3 0.432 0.597 0.046 30.0618 4.05
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.035873
2 30.544702
3 30.061784
4 30.050210
5 29.792383
6 29.452060
7 29.281704
8 29.274964
9 29.220907
10 29.214489
11 28.854614
12 28.774441
13 28.751190
14 28.537046
15 28.399806
16 28.394910
17 27.841353
18 27.822254
19 27.550384
20 27.236239
21 27.168102
22 26.974344
23 26.693714
24 26.667941
25 26.649653
26 26.643359
27 26.632923
28 26.600245
29 26.568471
30 26.460358
31 26.386133
32 26.374624
33 26.298625
34 26.242653
35 26.229873
36 26.204623
37 26.163687
38 26.119088
39 26.016799
40 25.995694
41 25.944835
42 25.919029
43 25.898106
44 25.865121
45 25.767482
46 25.667508
47 25.665422
48 25.659957
49 25.659473
50 25.648630
51 25.639017
52 25.638611
53 25.614982
54 25.610737
55 25.602172
56 25.582734
57 25.386257
58 25.380099
59 25.378517
60 25.357228
61 25.297175
62 25.263322
63 25.225684
64 25.184375
65 25.153534
66 25.146452
67 25.135064
68 25.043021
69 25.012582
70 25.009602
71 24.973816
72 24.958349
73 24.950166
74 24.945259
75 24.924780
76 24.922579
77 24.899483
78 24.896751
79 24.874511
80 24.702843
81 24.644615
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #43 of 50
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #43 of 50
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.760 0.708 0.462 +22.28 4.27 0 2 31.04/ 31.04
2 9 0.437 0.617 0.065 +21.31 3.87 11 1 29.22/ 29.22
3 5 0.273 0.083 0.822 +20.85 4.00 12 2 29.79/ 29.79
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.277097 2
2 21.312809 1
3 20.854266 2
$$
SET #12 of 32 TRIAL #44 of 50
-----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.498
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4308 (4.74)
Highest Score (Z-score): 33.2939 (4.61)
Lowest Score (Z-score): -7.98536 (-4.09)
Finding symmetry equivalents...
Done
904 unique interpolated peaks in FTF
Storing points...
Done
904 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.280 0.956 0.930 33.3829 4.63
2 0.909 0.890 0.373 31.7810 4.29
3 0.269 0.880 0.475 30.6701 4.06
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.382889
2 31.781007
3 30.670074
4 30.636854
5 30.461656
6 29.993847
7 29.985600
8 29.418063
9 29.416058
10 29.399521
11 29.384656
12 29.343763
13 29.188756
14 29.156085
15 29.065937
16 28.819492
17 28.800668
18 28.292550
19 28.077026
20 27.963519
21 27.901480
22 27.893559
23 27.779062
24 27.701512
25 27.661860
26 27.660484
27 27.536779
28 27.470077
29 27.236649
30 26.336333
31 26.316995
32 26.305095
33 26.285155
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #44 of 50
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #44 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.280 0.956 0.930 +24.01 4.63 0 1 33.38/ 33.38
2 2 0.909 0.890 0.373 +22.27 4.29 15 1 31.78/ 31.78
3 5 0.496 0.105 0.937 +21.94 4.01 4 1 30.46/ 30.46
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.006191 1
2 22.268987 1
3 21.941526 1
$$
SET #12 of 32 TRIAL #45 of 50
-----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4607
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5688 (4.69)
Highest Score (Z-score): 32.8767 (4.54)
Lowest Score (Z-score): -9.13199 (-4.41)
Finding symmetry equivalents...
Done
921 unique interpolated peaks in FTF
Storing points...
Done
921 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.284 0.955 0.930 33.0364 4.58
2 0.500 0.112 0.937 31.6112 4.27
3 0.265 0.873 0.459 31.0436 4.15
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.036360
2 31.611206
3 31.043586
4 31.015596
5 29.889930
6 29.513460
7 29.478803
8 29.377268
9 29.367101
10 29.356457
11 28.893943
12 28.841069
13 27.963264
14 27.963028
15 27.929689
16 27.901396
17 27.890302
18 27.840645
19 27.378004
20 27.341202
21 27.307425
22 27.267693
23 27.237989
24 27.225855
25 27.211778
26 27.090378
27 27.084176
28 27.069766
29 27.026082
30 26.960380
31 26.900883
32 26.897146
33 26.896446
34 26.835527
35 26.804983
36 26.651450
37 26.640300
38 26.521263
39 26.388983
40 26.382317
41 26.372828
42 26.319991
43 26.075481
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #45 of 50
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #45 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.284 0.955 0.930 +24.17 4.58 0 1 33.04/ 33.04
2 2 0.500 0.112 0.937 +23.12 4.27 4 1 31.61/ 31.61
3 5 0.778 0.649 0.922 +21.23 3.91 9 2 29.89/ 29.89
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.169931 1
2 23.117440 1
3 21.226776 2
$$
SET #12 of 32 TRIAL #46 of 50
-----------------------------
Search Euler = 271.0 16.2 137.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8223
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6758 (5.07)
Highest Score (Z-score): 33.9058 (4.58)
Lowest Score (Z-score): -11.4375 (-4.36)
Finding symmetry equivalents...
Done
968 unique interpolated peaks in FTF
Storing points...
Done
968 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.306 0.170 0.915 34.0193 4.60
2 0.305 0.170 0.915 33.9742 4.59
3 0.332 0.043 0.591 32.4363 4.29
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.019308
2 33.974172
3 32.436257
4 32.024983
5 31.343299
6 31.331379
7 31.066136
8 31.065535
9 30.914273
10 30.893704
11 30.319403
12 30.022852
13 29.866742
14 29.610738
15 29.603838
16 29.556573
17 29.390550
18 29.372246
19 28.945069
20 28.780183
21 28.685323
22 28.628624
23 28.559713
24 28.557319
25 28.545468
26 28.532916
27 28.156078
28 28.121780
29 27.935079
30 27.922722
31 27.761728
32 27.749987
33 27.740070
34 27.715839
35 27.556175
36 27.554949
37 27.181313
38 27.127809
39 27.088668
40 26.835646
41 26.823205
42 26.766849
43 26.707629
44 26.694715
45 26.636586
46 26.616933
47 26.602386
48 26.600891
49 26.571924
50 26.528418
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #46 of 50
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #46 of 50
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.305 0.170 0.915 +22.55 4.59 0 2 33.97/ 34.02
2 3 0.332 0.043 0.591 +21.58 4.29 9 2 32.44/ 32.44
3 9 0.222 0.627 0.421 +21.15 3.99 15 2 30.91/ 30.91
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.554042 2
2 21.581818 2
3 21.145602 2
$$
SET #12 of 32 TRIAL #47 of 50
-----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9976
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.854 (4.71)
Highest Score (Z-score): 33.0155 (4.49)
Lowest Score (Z-score): -8.52393 (-4.33)
Finding symmetry equivalents...
Done
1072 unique interpolated peaks in FTF
Storing points...
Done
1072 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.197 0.855 0.894 33.2033 4.53
2 0.197 0.855 0.894 33.1798 4.53
3 0.487 0.431 0.953 31.9994 4.28
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.203257
2 33.179817
3 31.999391
4 31.987348
5 31.638914
6 31.602968
7 30.412822
8 30.057982
9 30.046942
10 30.008665
11 29.980783
12 29.539249
13 29.384769
14 29.361168
15 28.372078
16 28.368565
17 28.298571
18 28.283294
19 28.266060
20 28.250317
21 28.091302
22 27.874686
23 27.780575
24 27.679955
25 27.672355
26 27.665636
27 27.594243
28 27.537224
29 27.196874
30 27.147684
31 27.110732
32 26.942552
33 26.933248
34 26.915711
35 26.915314
36 26.874843
37 26.842003
38 26.611985
39 26.514395
40 26.338955
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #47 of 50
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #47 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.197 0.855 0.894 +23.05 4.53 0 2 33.18/ 33.20
2 4 0.487 0.431 0.953 +22.83 4.28 10 2 31.99/ 32.00
3 6 0.924 0.194 0.117 +21.73 4.19 12 1 31.60/ 31.60
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.052603 2
2 22.825629 2
3 21.727679 1
$$
SET #12 of 32 TRIAL #48 of 50
-----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3641
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0726 (4.77)
Highest Score (Z-score): 31.3031 (4.24)
Lowest Score (Z-score): -8.92515 (-4.19)
Finding symmetry equivalents...
Done
908 unique interpolated peaks in FTF
Storing points...
Done
908 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.263 0.883 0.479 31.3482 4.25
2 0.263 0.884 0.480 31.3005 4.24
3 0.273 0.943 0.930 31.0915 4.20
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.348237
2 31.300496
3 31.091479
4 30.100092
5 30.076540
6 29.902190
7 29.622633
8 29.283995
9 29.267984
10 29.233042
11 29.080946
12 28.446059
13 28.389526
14 28.388997
15 28.209452
16 28.183044
17 28.052882
18 28.021685
19 27.994001
20 27.569826
21 27.508862
22 27.272775
23 27.224409
24 27.158650
25 26.946672
26 26.921433
27 26.826848
28 26.770355
29 26.751043
30 26.744397
31 26.718775
32 26.554608
33 26.553785
34 26.295375
35 26.045094
36 25.836867
37 25.754698
38 25.721560
39 25.555085
40 25.522900
41 25.520248
42 25.495661
43 25.475181
44 25.445374
45 25.347424
46 25.314620
47 25.298644
48 25.207698
49 25.178955
50 25.130149
51 25.117343
52 25.107791
53 25.103134
54 25.042183
55 25.028138
56 25.014282
57 25.014208
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #48 of 50
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #48 of 50
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.273 0.943 0.930 +21.82 4.20 0 1 31.09/ 31.09
2 4 0.006 0.187 0.177 +21.52 3.99 11 5 30.10/ 30.10
3 1 0.263 0.883 0.479 +21.41 4.25 12 2 31.35/ 31.35
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.824829 1
2 21.516124 5
3 21.409106 2
$$
SET #12 of 32 TRIAL #49 of 50
-----------------------------
Search Euler = 90.0 144.1 318.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.9735
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5326 (4.66)
Highest Score (Z-score): 31.77 (4.35)
Lowest Score (Z-score): -10.4308 (-4.72)
Finding symmetry equivalents...
Done
933 unique interpolated peaks in FTF
Storing points...
Done
933 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.549 0.508 0.926 31.8881 4.37
2 0.220 0.101 0.657 31.8577 4.37
3 0.549 0.507 0.925 31.8153 4.36
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.888065
2 31.857664
3 31.815335
4 30.043501
5 30.011978
6 29.969390
7 29.855439
8 29.505468
9 29.125936
10 28.918902
11 28.909548
12 28.515358
13 28.335994
14 28.050363
15 28.036203
16 27.833241
17 27.805985
18 27.799607
19 27.705695
20 27.463628
21 27.457829
22 27.343065
23 27.341037
24 27.317519
25 27.311555
26 27.294849
27 27.294153
28 27.250497
29 27.249199
30 27.237242
31 27.229281
32 26.922174
33 26.902020
34 26.802662
35 26.791109
36 26.787829
37 26.781430
38 26.744983
39 26.620232
40 26.563081
41 26.417860
42 26.373967
43 26.282071
44 26.260677
45 26.257434
46 26.256081
47 26.176217
48 26.172302
49 26.078942
50 26.002222
51 25.935884
52 25.804020
53 25.766126
54 25.749423
55 25.745894
56 25.745588
57 25.734340
58 25.730237
59 25.693914
60 25.677099
61 25.671454
62 25.621468
63 25.583775
64 25.539349
65 25.519520
66 25.464113
67 25.442715
68 25.379331
69 25.346741
70 25.335995
71 25.298296
72 25.284077
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #49 of 50
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #49 of 50
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.220 0.101 0.657 +22.95 4.37 0 1 31.86/ 31.86
2 3 0.549 0.507 0.925 +22.39 4.36 9 2 31.82/ 31.89
3 5 0.969 0.143 0.859 +21.11 3.97 8 3 30.01/ 30.01
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.950932 1
2 22.389763 2
3 21.109176 3
$$
SET #12 of 32 TRIAL #50 of 50
-----------------------------
Search Euler = 58.8 106.4 336.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.4 168.9 272.4 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.94553
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2146
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1576 (4.69)
Highest Score (Z-score): 31.855 (4.41)
Lowest Score (Z-score): -9.81239 (-4.47)
Finding symmetry equivalents...
Done
908 unique interpolated peaks in FTF
Storing points...
Done
908 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.279 0.939 0.928 31.9903 4.44
2 0.279 0.938 0.928 31.9355 4.43
3 0.256 0.876 0.452 31.6924 4.38
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.990326
2 31.935505
3 31.692417
4 31.685712
5 29.120031
6 28.696239
7 28.652588
8 28.423262
9 28.415055
10 28.217235
11 28.133530
12 27.873333
13 27.834893
14 27.828186
15 27.674730
16 27.570215
17 27.538360
18 27.504918
19 27.362722
20 27.255377
21 27.057709
22 27.041128
23 26.982468
24 26.968677
25 26.835979
26 26.750391
27 26.733729
28 26.639706
29 26.574309
30 26.543972
31 26.539043
32 26.529625
33 26.301495
34 26.296490
35 26.167280
36 25.989747
37 25.659836
38 25.624804
39 25.611798
40 25.597273
41 25.522226
42 25.454201
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #12 of 32 TRIAL #50 of 50
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #12 of 32 TRIAL #50 of 50
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.279 0.939 0.928 +23.30 4.44 0 2 31.99/ 31.99
2 3 0.256 0.876 0.452 +21.64 4.38 13 2 31.69/ 31.69
3 5 0.497 0.105 0.934 +21.17 3.83 4 1 29.12/ 29.12
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.301879 2
2 21.643623 2
3 21.173308 1
$$
------------------------------
TRANSLATION FUNCTION #13 OF 32
------------------------------
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Set #13: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
This TF set has 75 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 274.2 74.3 315.1 autoMR
3 90.9 107.3 140.7 autoMR
4 269.9 71.6 319.6 autoMR
5 94.8 110.2 145.0 autoMR
6 268.2 66.7 321.1 autoMR
7 95.0 115.3 146.2 autoMR
8 96.8 110.9 135.7 autoMR
9 89.9 104.7 127.6 autoMR
10 93.9 112.4 150.1 autoMR
11 291.4 10.5 120.2 autoMR
12 302.0 5.3 110.4 autoMR
13 202.1 172.1 256.5 autoMR
14 319.7 14.8 102.0 autoMR
15 272.3 113.4 140.5 autoMR
16 214.8 8.0 25.9 autoMR
17 192.8 2.4 46.8 autoMR
18 275.2 74.5 129.5 autoMR
19 275.8 81.8 135.6 autoMR
20 92.1 28.0 137.0 autoMR
21 82.8 32.2 142.7 autoMR
22 345.0 2.4 63.7 autoMR
23 164.1 177.3 30.7 autoMR
24 276.4 112.6 149.9 autoMR
25 199.7 172.7 248.8 autoMR
26 294.5 14.5 120.8 autoMR
27 273.3 75.9 135.7 autoMR
28 260.4 71.5 327.7 autoMR
29 96.5 32.6 131.4 autoMR
30 60.1 176.1 284.7 autoMR
31 84.3 24.9 141.2 autoMR
32 272.3 15.5 138.8 autoMR
33 125.9 5.9 112.9 autoMR
34 146.0 10.8 93.2 autoMR
35 273.2 82.4 310.1 autoMR
36 43.5 171.0 266.1 autoMR
37 273.0 114.5 130.3 autoMR
38 341.4 14.4 78.6 autoMR
39 84.0 171.3 300.2 autoMR
40 123.9 174.7 346.6 autoMR
41 203.3 171.5 263.0 autoMR
42 41.4 169.2 274.6 autoMR
43 229.7 176.2 100.1 autoMR
44 95.7 38.4 134.3 autoMR
45 89.0 67.2 321.7 autoMR
46 108.4 19.2 119.6 autoMR
47 259.1 74.4 323.6 autoMR
48 85.9 18.7 134.9 autoMR
49 193.5 7.3 216.1 autoMR
50 42.9 170.2 270.8 autoMR
51 141.6 18.6 104.9 autoMR
52 131.1 23.1 117.8 autoMR
53 108.0 13.8 120.9 autoMR
54 93.9 69.4 316.4 autoMR
55 207.7 8.6 192.8 autoMR
56 287.1 92.8 152.8 autoMR
57 323.3 23.0 105.6 autoMR
58 21.7 165.1 262.0 autoMR
59 90.6 107.5 123.3 autoMR
60 264.7 65.3 327.5 autoMR
61 39.0 168.2 277.5 autoMR
62 273.1 60.3 320.5 autoMR
63 317.0 177.1 190.0 autoMR
64 60.4 114.7 331.2 autoMR
65 43.0 171.8 260.3 autoMR
66 267.2 111.2 126.6 autoMR
67 85.2 37.2 146.0 autoMR
68 134.0 3.0 269.1 autoMR
69 61.3 109.5 332.1 autoMR
70 55.6 115.3 332.2 autoMR
71 103.1 167.1 323.4 autoMR
72 289.6 97.6 154.2 autoMR
73 243.2 12.3 169.2 autoMR
74 256.9 70.4 334.3 autoMR
75 8.6 159.9 256.0 autoMR
SET #13 of 32 TRIAL #1 of 75
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5342
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.9214 (4.61)
Highest Score (Z-score): 37.0358 (4.15)
Lowest Score (Z-score): -0.263727 (-3.95)
Finding symmetry equivalents...
Done
956 unique interpolated peaks in FTF
Storing points...
Done
956 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.164 0.895 0.853 37.1213 4.17
2 0.627 0.095 0.026 37.0862 4.16
3 0.165 0.895 0.854 37.0739 4.16
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.121295
2 37.086167
3 37.073948
4 37.051280
5 36.904630
6 35.791602
7 34.934156
8 34.861783
9 34.721109
10 34.712449
11 34.638521
12 34.622001
13 34.195203
14 34.171057
15 34.104785
16 34.091195
17 33.894241
18 33.889163
19 33.676031
20 33.669231
21 33.634836
22 33.607817
23 33.324627
24 33.258128
25 33.239898
26 33.113952
27 33.084203
28 33.069441
29 33.037640
30 32.888437
31 32.749510
32 32.728636
33 32.692603
34 32.585761
35 32.475823
36 32.475546
37 32.392696
38 32.381061
39 32.244878
40 32.212824
41 32.184031
42 32.083382
43 32.073616
44 32.064195
45 32.051857
46 32.046965
47 31.931070
48 31.920707
49 31.914055
50 31.897387
51 31.752437
52 31.719106
53 31.701835
54 31.697164
55 31.684099
56 31.650301
57 31.645696
58 31.607656
59 31.605286
60 31.596937
61 31.574343
62 31.475057
63 31.442288
64 31.406297
65 31.371784
66 31.348312
67 31.329600
68 31.218115
69 31.216427
70 31.209010
71 31.200961
72 31.190215
73 31.179533
74 31.060904
75 30.995769
76 30.984093
77 30.982256
78 30.925675
79 30.919286
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #1 of 75
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #1 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.626 0.094 0.026 +29.23 4.15 0 2 37.05/ 37.09
2 3 0.165 0.895 0.854 +28.52 4.16 9 2 37.07/ 37.12
3 5 0.392 0.758 0.764 +28.15 4.12 8 1 36.90/ 36.90
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.229209 2
2 28.515405 2
3 28.151423 1
$$
SET #13 of 32 TRIAL #2 of 75
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2097
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 18.3482 (4.42)
Highest Score (Z-score): 38.5284 (4.57)
Lowest Score (Z-score): -1.57724 (-4.51)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.440 0.701 0.055 38.6509 4.59
2 0.438 0.700 0.055 38.6297 4.59
3 0.537 0.759 0.078 38.4358 4.54
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.650947
2 38.629672
3 38.435777
4 38.328839
5 37.748677
6 37.738011
7 37.563486
8 37.562080
9 37.553963
10 34.828772
11 34.430308
12 34.268193
13 34.159696
14 33.766080
15 33.727810
16 33.617239
17 33.613198
18 33.588262
19 33.582265
20 33.570033
21 33.267649
22 33.223424
23 33.222640
24 33.182291
25 33.181750
26 33.178295
27 33.161960
28 32.862659
29 32.857498
30 32.845473
31 32.822843
32 32.805599
33 32.795697
34 32.777662
35 32.751371
36 32.714933
37 32.702646
38 32.585089
39 32.342331
40 32.319291
41 32.308682
42 32.292236
43 32.255887
44 32.227020
45 32.208090
46 32.192394
47 32.189581
48 32.172209
49 32.151740
50 32.089857
51 32.086970
52 32.081497
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #2 of 75
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #2 of 75
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.440 0.701 0.055 +29.49 4.59 0 6 38.65/ 38.65
2 3 0.537 0.759 0.078 +28.96 4.54 2 1 38.44/ 38.44
3 7 0.783 0.221 0.558 +28.48 4.35 14 2 37.56/ 37.56
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.488360 6
2 28.963788 1
3 28.477041 2
$$
SET #13 of 32 TRIAL #3 of 75
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3388
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.33 (4.50)
Highest Score (Z-score): 35.5472 (4.05)
Lowest Score (Z-score): 0.46085 (-3.75)
Finding symmetry equivalents...
Done
906 unique interpolated peaks in FTF
Storing points...
Done
906 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 98 sites over 67.5% of top
98 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.129 0.226 0.090 35.6073 4.06
2 0.129 0.226 0.090 35.5874 4.06
3 0.391 0.765 0.768 35.1572 3.96
#SITES = 98: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.607297
2 35.587353
3 35.157188
4 34.722372
5 34.716733
6 33.798222
7 33.458401
8 33.396431
9 33.340315
10 33.062466
11 32.941187
12 32.741241
13 32.693306
14 32.658385
15 32.647891
16 32.552647
17 32.506728
18 32.493977
19 32.410035
20 32.407305
21 32.389266
22 32.065006
23 32.042034
24 32.031320
25 32.012293
26 31.815660
27 31.808556
28 31.806687
29 31.647706
30 31.644607
31 31.634915
32 31.616460
33 31.614102
34 31.612013
35 31.459858
36 31.436456
37 31.391834
38 31.385600
39 31.373674
40 31.371180
41 31.291625
42 31.290319
43 31.265622
44 31.254557
45 31.233608
46 31.228563
47 31.206224
48 31.153974
49 31.138192
50 31.130410
51 31.126587
52 31.026962
53 30.986730
54 30.906033
55 30.812899
56 30.773402
57 30.743249
58 30.732261
59 30.726934
60 30.722598
61 30.707280
62 30.706293
63 30.701661
64 30.680885
65 30.673362
66 30.671001
67 30.476106
68 30.420513
69 30.412441
70 30.400222
71 30.390591
72 30.380986
73 30.330768
74 30.326030
75 30.314855
76 30.305490
77 30.298466
78 30.284052
79 30.256047
80 30.244238
81 30.228751
82 30.182903
83 30.135912
84 30.027169
85 30.020761
86 29.995477
87 29.990172
88 29.949779
89 29.920550
90 29.881753
91 29.874771
92 29.824271
93 29.818784
94 29.788388
95 29.775613
96 29.740601
97 29.729743
98 29.724818
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #3 of 75
0% 100%
|==| DONE
Top 98 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #3 of 75
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.129 0.226 0.090 +27.94 4.06 0 2 35.59/ 35.61
2 4 0.632 0.100 0.027 +26.89 3.86 9 2 34.72/ 34.72
3 3 0.391 0.765 0.768 +26.69 3.96 14 1 35.16/ 35.16
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.936563 2
2 26.893662 2
3 26.689425 1
$$
SET #13 of 32 TRIAL #4 of 75
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3658
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.5295 (4.47)
Highest Score (Z-score): 38.7791 (4.76)
Lowest Score (Z-score): -1.15396 (-4.18)
Finding symmetry equivalents...
Done
972 unique interpolated peaks in FTF
Storing points...
Done
972 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.428 0.699 0.057 38.8835 4.78
2 0.431 0.701 0.057 38.8561 4.78
3 0.453 0.715 0.059 38.2762 4.65
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.883451
2 38.856075
3 38.276208
4 37.504215
5 37.332111
6 37.070165
7 37.033058
8 35.749568
9 35.011807
10 35.003141
11 34.191900
12 34.184823
13 34.092953
14 33.821946
15 33.814217
16 33.336978
17 33.321925
18 33.270353
19 32.953903
20 32.777603
21 32.676616
22 32.660341
23 32.657736
24 32.588202
25 32.578849
26 32.576618
27 32.173274
28 32.170959
29 32.085575
30 32.063371
31 32.052444
32 32.023650
33 32.008888
34 31.945720
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #4 of 75
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #4 of 75
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.428 0.699 0.057 +30.04 4.78 0 4 38.88/ 38.88
2 6 0.502 0.740 0.067 +28.79 4.38 1 1 37.07/ 37.07
3 5 0.529 0.757 0.075 +28.57 4.43 2 2 37.33/ 37.33
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.042907 4
2 28.788643 1
3 28.570757 2
$$
SET #13 of 32 TRIAL #5 of 75
----------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3698
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 17.1016 (4.48)
Highest Score (Z-score): 34.416 (3.87)
Lowest Score (Z-score): -2.36925 (-4.35)
Finding symmetry equivalents...
Done
870 unique interpolated peaks in FTF
Storing points...
Done
870 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 108 sites over 67.5% of top
108 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.122 0.215 0.088 34.5673 3.90
2 0.122 0.216 0.088 34.5456 3.89
3 0.629 0.100 0.032 34.4919 3.88
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.567331
2 34.545578
3 34.491886
4 34.489494
5 34.448949
6 34.168091
7 34.136600
8 33.770718
9 33.763972
10 33.654220
11 33.224994
12 33.014599
13 32.976061
14 32.926479
15 32.644028
16 32.631515
17 32.582582
18 32.553495
19 32.516690
20 32.442690
21 32.390912
22 32.390413
23 32.244730
24 32.079518
25 32.066049
26 32.005560
27 31.999945
28 31.870242
29 31.833868
30 31.723791
31 31.709606
32 31.690120
33 31.561973
34 31.532593
35 31.428599
36 31.396891
37 31.384830
38 31.363311
39 31.343648
40 31.263853
41 31.115258
42 31.098314
43 31.065637
44 30.996904
45 30.954131
46 30.953289
47 30.933395
48 30.872163
49 30.838386
50 30.810327
51 30.756741
52 30.748829
53 30.704128
54 30.656315
55 30.631674
56 30.537858
57 30.521542
58 30.410676
59 30.283403
60 30.259035
61 30.244113
62 30.122142
63 30.085974
64 30.084295
65 30.065945
66 30.055333
67 30.055286
68 29.968033
69 29.960291
70 29.936251
71 29.884545
72 29.872701
73 29.869449
74 29.858461
75 29.852033
76 29.834191
77 29.792074
78 29.790937
79 29.719828
80 29.663733
81 29.652690
82 29.622113
83 29.607491
84 29.584159
85 29.577165
86 29.540365
87 29.535095
88 29.424628
89 29.409899
90 29.400394
91 29.398590
92 29.315242
93 29.297498
94 29.285915
95 29.271767
96 29.258639
97 29.224303
98 29.204057
99 29.196532
100 29.170094
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #5 of 75
0% 100%
|==| DONE
Top 108 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #5 of 75
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 68 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.122 0.215 0.088 +27.10 3.90 0 2 34.57/ 34.57
2 4 0.628 0.099 0.032 +26.72 3.88 9 2 34.49/ 34.49
3 5 0.353 0.128 0.041 +26.25 3.87 6 1 34.45/ 34.45
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.104474 2
2 26.719017 2
3 26.253424 1
$$
SET #13 of 32 TRIAL #6 of 75
----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0382
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7285 (4.54)
Highest Score (Z-score): 37.627 (4.82)
Lowest Score (Z-score): -3.63811 (-4.26)
Finding symmetry equivalents...
Done
1051 unique interpolated peaks in FTF
Storing points...
Done
1051 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.419 0.701 0.062 37.8293 4.86
2 0.422 0.702 0.063 37.7940 4.86
3 0.402 0.687 0.058 37.0506 4.69
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.829280
2 37.794000
3 37.050592
4 36.966121
5 35.880362
6 35.128339
7 35.051656
8 35.049179
9 34.778614
10 34.684180
11 34.013609
12 33.895587
13 33.881405
14 33.237688
15 33.222309
16 33.035757
17 33.028965
18 32.425701
19 32.412043
20 32.088710
21 32.084924
22 31.831391
23 31.304673
24 31.283965
25 31.273911
26 31.273426
27 31.023281
28 31.002743
29 30.945618
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #6 of 75
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #6 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.419 0.701 0.062 +28.94 4.86 0 8 37.83/ 37.83
2 7 0.048 0.878 0.136 +26.70 4.25 10 2 35.05/ 35.05
3 14 0.671 0.350 0.359 +25.53 3.85 12 2 33.24/ 33.24
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.944210 8
2 26.703108 2
3 25.527928 2
$$
SET #13 of 32 TRIAL #7 of 75
----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7789
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.6713 (4.50)
Highest Score (Z-score): 34.4405 (4.17)
Lowest Score (Z-score): -6.00529 (-4.82)
Finding symmetry equivalents...
Done
894 unique interpolated peaks in FTF
Storing points...
Done
894 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.349 0.124 0.038 34.5810 4.20
2 0.628 0.097 0.030 32.7925 3.80
3 0.629 0.098 0.031 32.7925 3.80
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.580996
2 32.792524
3 32.792501
4 32.655912
5 32.645929
6 32.556611
7 32.521284
8 32.283405
9 31.851224
10 31.579798
11 31.413627
12 31.317004
13 31.236629
14 31.200117
15 31.194190
16 31.166550
17 31.161421
18 31.158549
19 31.158265
20 31.129321
21 31.126668
22 31.090861
23 31.029832
24 30.930897
25 30.873570
26 30.754827
27 30.730777
28 30.709833
29 30.690854
30 30.682989
31 30.675512
32 30.674210
33 30.672095
34 30.608668
35 30.521091
36 30.503233
37 30.496896
38 30.484463
39 30.369629
40 30.303444
41 30.292762
42 30.289354
43 30.271840
44 30.200074
45 30.021244
46 30.007383
47 29.989887
48 29.940224
49 29.889033
50 29.871910
51 29.856271
52 29.789487
53 29.778331
54 29.720336
55 29.679736
56 29.665664
57 29.654189
58 29.591822
59 29.540572
60 29.522381
61 29.462570
62 29.461902
63 29.418992
64 29.400387
65 29.322365
66 29.267663
67 28.944840
68 28.925476
69 28.796117
70 28.630645
71 28.618511
72 28.589911
73 28.582278
74 28.555373
75 28.522558
76 28.496819
77 28.460947
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #7 of 75
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #7 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.349 0.124 0.038 +26.20 4.20 0 1 34.58/ 34.58
2 2 0.628 0.097 0.030 +24.96 3.80 6 2 32.79/ 32.79
3 8 0.617 0.353 0.009 +24.35 3.69 6 1 32.28/ 32.28
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.204982 1
2 24.957666 2
3 24.350938 1
$$
SET #13 of 32 TRIAL #8 of 75
----------------------------
Search Euler = 96.8 110.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8724
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1096 (4.63)
Highest Score (Z-score): 37.0256 (4.73)
Lowest Score (Z-score): -2.97151 (-3.90)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.156 0.885 0.848 37.1347 4.75
2 0.935 0.995 0.413 34.0178 4.08
3 0.623 0.094 0.027 33.8927 4.05
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.134712
2 34.017807
3 33.892678
4 33.862724
5 33.715349
6 33.388776
7 33.380820
8 33.098548
9 32.454986
10 31.965771
11 31.889426
12 31.858384
13 31.780206
14 31.730743
15 31.386920
16 31.339596
17 31.077216
18 30.918456
19 30.827580
20 30.827433
21 30.794333
22 30.661634
23 30.650491
24 30.639361
25 30.624847
26 30.580376
27 30.550822
28 30.543802
29 30.357610
30 30.238344
31 30.216704
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #8 of 75
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #8 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.156 0.885 0.848 +28.66 4.75 0 1 37.13/ 37.13
2 3 0.623 0.094 0.027 +25.83 4.05 9 2 33.89/ 33.89
3 5 0.075 0.461 0.891 +25.14 4.01 9 1 33.72/ 33.72
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.657465 1
2 25.826691 2
3 25.137197 1
$$
SET #13 of 32 TRIAL #9 of 75
----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0367
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.198 (4.80)
Highest Score (Z-score): 33.5773 (4.04)
Lowest Score (Z-score): -5.20547 (-4.04)
Finding symmetry equivalents...
Done
901 unique interpolated peaks in FTF
Storing points...
Done
901 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.637 0.949 0.425 33.7219 4.07
2 0.169 0.887 0.845 33.4147 4.01
3 0.454 0.797 0.853 33.2764 3.98
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.721940
2 33.414748
3 33.276393
4 32.976619
5 32.966161
6 32.776380
7 32.717921
8 32.643597
9 32.582473
10 32.534080
11 32.139968
12 32.131444
13 31.655725
14 31.637925
15 31.451506
16 31.424891
17 31.386176
18 31.348017
19 31.220193
20 31.107339
21 31.105660
22 31.098993
23 30.504531
24 30.455927
25 30.446827
26 30.290688
27 30.212277
28 30.058370
29 29.833895
30 29.826536
31 29.812298
32 29.616461
33 29.577842
34 29.569188
35 29.512259
36 29.351084
37 29.346581
38 29.237072
39 29.236368
40 29.193754
41 29.148118
42 29.135388
43 29.134455
44 29.122936
45 29.112342
46 29.106099
47 29.103272
48 29.059328
49 29.047901
50 28.993692
51 28.945984
52 28.899501
53 28.883857
54 28.869646
55 28.867170
56 28.861077
57 28.836552
58 28.831148
59 28.725118
60 28.721423
61 28.703223
62 28.659940
63 28.554508
64 28.534126
65 28.506532
66 28.504146
67 28.503199
68 28.466647
69 28.403151
70 28.327263
71 28.290939
72 28.186505
73 28.101625
74 28.079708
75 27.950668
76 27.900879
77 27.836164
78 27.815501
79 27.794309
80 27.754229
81 27.723226
82 27.720983
83 27.612211
84 27.584144
85 27.558225
86 27.512501
87 27.456161
88 27.410337
89 27.405516
90 27.387166
91 27.377578
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #9 of 75
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #9 of 75
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.637 0.949 0.425 +24.83 4.07 0 1 33.72/ 33.72
2 3 0.454 0.797 0.853 +24.70 3.98 13 2 33.28/ 33.28
3 2 0.169 0.887 0.845 +23.88 4.01 15 3 33.41/ 33.41
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.828623 1
2 24.698070 2
3 23.876804 3
$$
SET #13 of 32 TRIAL #10 of 75
-----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5388
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5581 (4.54)
Highest Score (Z-score): 33.5915 (4.19)
Lowest Score (Z-score): -5.99488 (-4.53)
Finding symmetry equivalents...
Done
894 unique interpolated peaks in FTF
Storing points...
Done
894 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.065 0.772 0.806 33.7279 4.22
2 0.126 0.228 0.088 32.9412 4.05
3 0.350 0.134 0.045 32.9199 4.04
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.727939
2 32.941208
3 32.919900
4 32.625620
5 31.950537
6 31.646619
7 31.624865
8 30.784102
9 30.726939
10 30.682547
11 30.637348
12 30.637313
13 30.612587
14 30.583595
15 30.557769
16 30.302683
17 30.235844
18 30.234233
19 30.177890
20 30.172845
21 30.011315
22 29.948323
23 29.918422
24 29.851451
25 29.836588
26 29.702106
27 29.702077
28 29.690670
29 29.564289
30 29.477431
31 29.355523
32 29.318928
33 29.266596
34 29.094319
35 29.066316
36 28.984448
37 28.916777
38 28.771680
39 28.771624
40 28.744108
41 28.711231
42 28.696367
43 28.632150
44 28.591303
45 28.575754
46 28.571479
47 28.553593
48 28.525404
49 28.474426
50 28.473402
51 28.466180
52 28.390007
53 28.371369
54 28.308606
55 28.287735
56 28.287283
57 28.201660
58 28.178926
59 28.170653
60 28.115309
61 28.051601
62 28.028432
63 28.005817
64 27.968541
65 27.959325
66 27.943944
67 27.938928
68 27.776732
69 27.742077
70 27.737293
71 27.708793
72 27.681793
73 27.679903
74 27.627044
75 27.600078
76 27.504351
77 27.502866
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #10 of 75
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #10 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.065 0.772 0.806 +25.61 4.22 0 1 33.73/ 33.73
2 2 0.126 0.228 0.088 +25.38 4.05 10 1 32.94/ 32.94
3 3 0.350 0.134 0.045 +24.92 4.04 8 1 32.92/ 32.92
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.608827 1
2 25.379702 1
3 24.923433 1
$$
SET #13 of 32 TRIAL #11 of 75
-----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4711
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2309 (4.76)
Highest Score (Z-score): 35.3801 (4.44)
Lowest Score (Z-score): -5.90053 (-4.23)
Finding symmetry equivalents...
Done
952 unique interpolated peaks in FTF
Storing points...
Done
952 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.880 0.114 0.118 35.4545 4.46
2 0.370 0.181 0.149 31.9956 3.73
3 0.857 0.960 0.446 31.9901 3.73
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.454481
2 31.995596
3 31.990078
4 31.969753
5 31.958840
6 31.748119
7 31.685921
8 31.122797
9 31.094675
10 30.740370
11 30.679553
12 30.673042
13 30.649925
14 30.608677
15 30.407614
16 30.150516
17 29.975134
18 29.897662
19 29.897210
20 29.864978
21 29.842075
22 29.816754
23 29.815172
24 29.782750
25 29.772432
26 29.628867
27 29.241125
28 29.219110
29 29.214802
30 29.184712
31 29.157207
32 29.124857
33 28.905526
34 28.902258
35 28.892424
36 28.888525
37 28.697257
38 28.674252
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #11 of 75
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #11 of 75
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.880 0.114 0.118 +26.04 4.46 0 1 35.45/ 35.45
2 2 0.370 0.181 0.149 +21.84 3.73 10 3 32.00/ 32.00
3 13 0.841 0.038 0.000 +21.65 3.45 3 2 30.65/ 30.67
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.037520 1
2 21.840806 3
3 21.645400 2
$$
SET #13 of 32 TRIAL #12 of 75
-----------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2932
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9564 (4.79)
Highest Score (Z-score): 34.2736 (4.24)
Lowest Score (Z-score): -7.32556 (-4.44)
Finding symmetry equivalents...
Done
892 unique interpolated peaks in FTF
Storing points...
Done
892 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.875 0.117 0.115 34.4688 4.28
2 0.488 0.968 0.941 32.9910 3.97
3 0.488 0.969 0.941 32.9410 3.96
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.468766
2 32.990973
3 32.941047
4 31.630325
5 31.196984
6 31.130965
7 31.126357
8 30.967352
9 30.734827
10 30.610798
11 30.400422
12 30.393976
13 30.285148
14 30.250953
15 29.525416
16 29.095432
17 29.090866
18 29.088839
19 29.076362
20 29.034130
21 28.893926
22 28.745508
23 28.738269
24 28.714033
25 28.713073
26 28.709562
27 28.693407
28 28.691391
29 28.686924
30 28.677659
31 28.672115
32 28.646642
33 28.635562
34 28.605749
35 28.563630
36 28.474530
37 28.343945
38 28.254356
39 28.213692
40 28.133164
41 28.132071
42 28.122420
43 28.117101
44 28.088611
45 28.050737
46 27.935772
47 27.887017
48 27.834758
49 27.827851
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #12 of 75
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #12 of 75
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.875 0.117 0.115 +25.54 4.28 0 1 34.47/ 34.47
2 3 0.488 0.969 0.941 +22.83 3.96 8 2 32.94/ 32.99
3 6 0.280 0.768 0.721 +22.40 3.59 13 2 31.13/ 31.13
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.539597 1
2 22.832197 2
3 22.397122 2
$$
SET #13 of 32 TRIAL #13 of 75
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9386
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1609 (4.71)
Highest Score (Z-score): 41.714 (5.85)
Lowest Score (Z-score): -6.85904 (-4.46)
Finding symmetry equivalents...
Done
986 unique interpolated peaks in FTF
Storing points...
Done
986 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 7 sites over 67.5% of top
7 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.311 0.089 0.020 41.8493 5.88
2 0.122 0.648 0.904 35.7860 4.59
3 0.121 0.647 0.904 35.7760 4.59
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.849269
2 35.786042
3 35.776003
4 34.005130
5 33.886991
6 33.147522
7 33.133322
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #13 of 75
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #13 of 75
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.311 0.089 0.020 +32.40 5.88 0 1 41.85/ 41.85
2 2 0.122 0.648 0.904 +26.55 4.59 8 2 35.79/ 35.79
3 6 0.161 0.937 0.454 +24.90 4.03 13 2 33.15/ 33.15
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 32.403394 1
2 26.554560 2
3 24.902216 2
$$
SET #13 of 32 TRIAL #14 of 75
-----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4576
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3977 (4.67)
Highest Score (Z-score): 35.3689 (4.49)
Lowest Score (Z-score): -5.66246 (-4.30)
Finding symmetry equivalents...
Done
1002 unique interpolated peaks in FTF
Storing points...
Done
1002 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.739 0.453 0.955 35.3962 4.50
2 0.500 0.974 0.935 33.6801 4.13
3 0.593 0.931 0.432 33.5976 4.11
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.396226
2 33.680072
3 33.597647
4 32.916969
5 32.893732
6 32.348026
7 31.612566
8 31.581510
9 31.210699
10 31.190549
11 31.181867
12 30.715394
13 30.715089
14 30.226456
15 30.135858
16 30.124511
17 29.924074
18 29.900947
19 29.718230
20 29.619252
21 29.574792
22 29.437435
23 29.435986
24 29.405425
25 29.362559
26 29.342292
27 29.336452
28 29.231984
29 29.111011
30 29.110509
31 29.055666
32 29.030303
33 29.008439
34 29.008141
35 28.991261
36 28.980427
37 28.953276
38 28.950807
39 28.950718
40 28.925727
41 28.867661
42 28.841944
43 28.793312
44 28.726381
45 28.676267
46 28.658501
47 28.657044
48 28.652213
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #14 of 75
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #14 of 75
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.739 0.453 0.955 +26.00 4.50 0 1 35.40/ 35.40
2 2 0.500 0.974 0.935 +24.02 4.13 9 1 33.68/ 33.68
3 7 0.488 0.889 0.902 +23.07 3.69 10 2 31.61/ 31.61
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.003683 1
2 24.021719 1
3 23.068125 2
$$
SET #13 of 32 TRIAL #15 of 75
-----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1845
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8626 (4.88)
Highest Score (Z-score): 38.2193 (4.99)
Lowest Score (Z-score): -5.57456 (-3.98)
Finding symmetry equivalents...
Done
904 unique interpolated peaks in FTF
Storing points...
Done
904 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.643 0.241 0.036 38.3604 5.02
2 0.653 0.243 0.003 37.6883 4.88
3 0.645 0.003 0.031 34.0886 4.14
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.360430
2 37.688307
3 34.088583
4 32.528706
5 31.436194
6 31.345943
7 31.180423
8 31.078414
9 31.032919
10 30.932404
11 30.875884
12 30.836391
13 30.747552
14 30.628376
15 30.578610
16 30.570626
17 30.488561
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #15 of 75
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #15 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.643 0.241 0.036 +28.87 5.02 0 1 38.36/ 38.36
2 2 0.653 0.243 0.003 +28.32 4.88 1 1 37.69/ 37.69
3 4 0.410 0.894 0.775 +23.32 3.82 8 1 32.53/ 32.53
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.865245 1
2 28.320163 1
3 23.322195 1
$$
SET #13 of 32 TRIAL #16 of 75
-----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.578
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6847 (4.63)
Highest Score (Z-score): 33.6038 (4.30)
Lowest Score (Z-score): -8.19169 (-4.72)
Finding symmetry equivalents...
Done
980 unique interpolated peaks in FTF
Storing points...
Done
980 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.477 0.351 0.984 33.8479 4.35
2 0.281 0.626 0.954 32.2227 4.00
3 0.120 0.035 0.049 31.3789 3.82
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.847883
2 32.222653
3 31.378911
4 31.362499
5 31.361994
6 31.134543
7 30.525139
8 30.297589
9 30.270135
10 29.758662
11 29.745821
12 29.270611
13 29.245863
14 29.241132
15 29.224489
16 29.214429
17 29.178953
18 29.151624
19 28.852637
20 28.832204
21 28.823886
22 28.807329
23 28.806596
24 28.795345
25 28.743610
26 28.617733
27 28.277938
28 28.266359
29 28.246043
30 28.125467
31 28.096513
32 28.040531
33 28.034459
34 28.016782
35 27.997883
36 27.908532
37 27.903363
38 27.892420
39 27.878688
40 27.865836
41 27.805067
42 27.772721
43 27.704567
44 27.680903
45 27.665184
46 27.654166
47 27.649658
48 27.646610
49 27.628219
50 27.600100
51 27.550651
52 27.549501
53 27.534772
54 27.479110
55 27.453129
56 27.444910
57 27.380788
58 27.346189
59 27.335356
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #16 of 75
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #16 of 75
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.477 0.351 0.984 +24.81 4.35 0 1 33.85/ 33.85
2 2 0.281 0.626 0.954 +22.16 4.00 9 1 32.22/ 32.22
3 6 0.528 0.109 0.462 +22.01 3.77 14 1 31.13/ 31.13
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.810721 1
2 22.161926 1
3 22.010269 1
$$
SET #13 of 32 TRIAL #17 of 75
-----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5667
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9571 (4.60)
Highest Score (Z-score): 37.1381 (5.04)
Lowest Score (Z-score): -7.47213 (-4.66)
Finding symmetry equivalents...
Done
1042 unique interpolated peaks in FTF
Storing points...
Done
1042 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.481 0.354 0.988 37.2415 5.06
2 0.968 0.819 0.915 32.0615 3.94
3 0.538 0.110 0.459 30.6410 3.63
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.241481
2 32.061451
3 30.640994
4 30.633356
5 30.351123
6 30.343914
7 30.236486
8 30.208479
9 30.192607
10 30.136565
11 30.066636
12 30.052792
13 29.789354
14 29.705363
15 29.690086
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #17 of 75
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #17 of 75
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.481 0.354 0.988 +27.90 5.06 0 1 37.24/ 37.24
2 2 0.968 0.819 0.915 +23.13 3.94 11 1 32.06/ 32.06
3 8 0.248 0.899 0.489 +22.44 3.53 14 2 30.21/ 30.21
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.901778 1
2 23.126819 1
3 22.443224 2
$$
SET #13 of 32 TRIAL #18 of 75
-----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4961
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3586 (4.85)
Highest Score (Z-score): 34.0711 (4.27)
Lowest Score (Z-score): -5.6958 (-3.93)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.152 0.864 0.178 34.1900 4.30
2 0.401 0.110 0.097 34.1180 4.28
3 0.159 0.876 0.186 33.4573 4.15
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.189970
2 34.118024
3 33.457270
4 33.199106
5 32.702191
6 32.642294
7 32.610098
8 32.485248
9 32.482382
10 32.346504
11 31.333516
12 30.241166
13 30.195379
14 30.175720
15 30.134170
16 30.036958
17 29.716219
18 29.710101
19 29.597893
20 29.549297
21 29.537787
22 29.522078
23 29.460779
24 29.401923
25 29.350501
26 29.296465
27 29.291615
28 29.139923
29 29.082008
30 29.076986
31 29.065989
32 28.914677
33 28.881129
34 28.819128
35 28.811458
36 28.770803
37 28.632525
38 28.624812
39 28.593999
40 28.548842
41 28.482464
42 28.366974
43 28.365123
44 28.261701
45 28.220950
46 28.157175
47 28.151557
48 28.142456
49 28.047243
50 28.037915
51 27.939860
52 27.908032
53 27.890233
54 27.881274
55 27.880724
56 27.847816
57 27.707399
58 27.650788
59 27.647818
60 27.602511
61 27.423207
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #18 of 75
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #18 of 75
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.152 0.864 0.178 +25.08 4.30 0 2 34.19/ 34.19
2 2 0.401 0.110 0.097 +24.49 4.28 6 1 34.12/ 34.12
3 8 0.154 0.549 0.900 +23.98 3.95 9 2 32.49/ 32.49
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.084325 2
2 24.491421 1
3 23.975739 2
$$
SET #13 of 32 TRIAL #19 of 75
-----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3457
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8973 (4.71)
Highest Score (Z-score): 34.0061 (4.27)
Lowest Score (Z-score): -3.794 (-3.75)
Finding symmetry equivalents...
Done
1050 unique interpolated peaks in FTF
Storing points...
Done
1050 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.164 0.877 0.181 34.2043 4.31
2 0.587 0.443 0.177 34.1782 4.30
3 0.869 0.413 0.275 32.9178 4.04
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.204302
2 34.178161
3 32.917789
4 32.895296
5 32.262934
6 32.243087
7 32.226900
8 32.151175
9 32.142143
10 31.603087
11 31.591501
12 31.120523
13 31.075067
14 30.620310
15 30.606408
16 30.448360
17 30.364724
18 30.299159
19 29.895854
20 29.889503
21 29.854961
22 29.849936
23 29.836587
24 29.834611
25 29.752365
26 29.409968
27 29.271972
28 29.260266
29 29.246166
30 29.161684
31 29.149152
32 29.124096
33 29.079162
34 29.028459
35 28.853648
36 28.825224
37 28.765858
38 28.693073
39 28.581266
40 28.573549
41 28.560987
42 28.555599
43 28.547814
44 28.527698
45 28.515953
46 28.503389
47 28.437608
48 28.422021
49 28.386079
50 28.361433
51 28.295226
52 28.285603
53 28.223143
54 28.208347
55 28.170515
56 28.168714
57 28.152278
58 28.140330
59 28.119138
60 28.110776
61 28.094006
62 28.081806
63 28.000676
64 27.988319
65 27.973974
66 27.970428
67 27.943655
68 27.918508
69 27.918183
70 27.896612
71 27.844031
72 27.834311
73 27.747176
74 27.739880
75 27.738505
76 27.737797
77 27.728631
78 27.697688
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #19 of 75
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #19 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.164 0.877 0.181 +25.21 4.31 0 1 34.20/ 34.20
2 6 0.163 0.562 0.909 +24.08 3.89 9 2 32.24/ 32.26
3 2 0.587 0.443 0.177 +23.68 4.30 11 1 34.18/ 34.18
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.212771 1
2 24.083567 2
3 23.675295 1
$$
SET #13 of 32 TRIAL #20 of 75
-----------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3559
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6869 (4.57)
Highest Score (Z-score): 32.5842 (4.14)
Lowest Score (Z-score): -4.31624 (-3.94)
Finding symmetry equivalents...
Done
834 unique interpolated peaks in FTF
Storing points...
Done
834 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.191 0.171 0.988 32.8233 4.19
2 0.473 0.569 0.898 31.7129 3.95
3 0.453 0.591 0.016 31.5709 3.92
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.823332
2 31.712869
3 31.570944
4 30.966791
5 30.937831
6 30.655780
7 30.576906
8 30.547641
9 30.496673
10 30.446970
11 30.406991
12 30.386213
13 29.947264
14 29.929913
15 29.911225
16 29.905881
17 29.854148
18 29.850432
19 29.850055
20 29.837803
21 29.835678
22 29.800416
23 29.635707
24 29.504098
25 29.498958
26 29.272676
27 29.259173
28 29.214919
29 29.176717
30 28.767539
31 28.717444
32 28.582394
33 28.475847
34 28.429255
35 28.385401
36 28.329395
37 28.285809
38 28.259911
39 28.213327
40 28.165351
41 28.034642
42 28.004683
43 27.994780
44 27.764664
45 27.680129
46 27.600833
47 27.574528
48 27.463107
49 27.349761
50 27.320272
51 27.296503
52 27.231005
53 27.188794
54 27.185626
55 27.124164
56 27.121800
57 27.110874
58 27.031957
59 27.004346
60 26.970530
61 26.946698
62 26.768417
63 26.687207
64 26.643775
65 26.641567
66 26.638172
67 26.630295
68 26.620689
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #20 of 75
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #20 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.191 0.171 0.988 +23.94 4.19 0 1 32.82/ 32.82
2 2 0.473 0.569 0.898 +23.04 3.95 9 1 31.71/ 31.71
3 7 0.432 0.008 0.012 +22.50 3.70 7 4 30.58/ 30.58
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.940893 1
2 23.039319 1
3 22.504675 4
$$
SET #13 of 32 TRIAL #21 of 75
-----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6475
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3136 (4.63)
Highest Score (Z-score): 33.0054 (4.25)
Lowest Score (Z-score): -6.62979 (-4.31)
Finding symmetry equivalents...
Done
847 unique interpolated peaks in FTF
Storing points...
Done
847 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.207 0.173 0.987 33.1491 4.28
2 0.210 0.196 0.113 31.6158 3.95
3 0.217 0.733 0.861 31.3914 3.90
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.149142
2 31.615849
3 31.391426
4 31.046864
5 31.046725
6 30.936752
7 30.611848
8 30.427708
9 30.007884
10 30.001211
11 29.852233
12 29.803628
13 29.776964
14 29.727342
15 29.726472
16 29.708961
17 29.686852
18 29.663053
19 29.551429
20 29.500785
21 29.309214
22 29.215691
23 29.112792
24 29.052425
25 29.030892
26 28.854520
27 28.802319
28 28.787189
29 28.780829
30 28.750378
31 28.649051
32 28.632210
33 28.631193
34 28.580390
35 28.498830
36 28.455216
37 28.422971
38 28.403575
39 28.403227
40 28.402013
41 28.393333
42 28.258221
43 28.065537
44 27.956819
45 27.925726
46 27.910979
47 27.890383
48 27.751247
49 27.746127
50 27.600044
51 27.581369
52 27.579685
53 27.564238
54 27.554867
55 27.532864
56 27.508767
57 27.504256
58 27.444576
59 27.155307
60 27.053197
61 26.862641
62 26.842422
63 26.824023
64 26.814390
65 26.781960
66 26.729828
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #21 of 75
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #21 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.207 0.173 0.987 +23.45 4.28 0 1 33.15/ 33.15
2 4 0.986 0.448 0.815 +23.31 3.83 10 2 31.05/ 31.05
3 7 0.693 0.872 0.988 +22.48 3.74 9 1 30.61/ 30.61
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.448132 1
2 23.314661 2
3 22.483494 1
$$
SET #13 of 32 TRIAL #22 of 75
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.81
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9409 (4.79)
Highest Score (Z-score): 31.8104 (3.94)
Lowest Score (Z-score): -8.04727 (-4.38)
Finding symmetry equivalents...
Done
949 unique interpolated peaks in FTF
Storing points...
Done
949 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 101 sites over 67.5% of top
101 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.872 0.106 0.108 31.9769 3.97
2 0.872 0.107 0.109 31.9553 3.97
3 0.377 0.197 0.144 31.2293 3.82
#SITES = 101: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.976949
2 31.955288
3 31.229318
4 31.199691
5 30.957125
6 30.811244
7 30.619195
8 30.609890
9 30.540997
10 30.493749
11 30.472947
12 30.460367
13 30.007413
14 29.817140
15 29.692812
16 29.665893
17 29.451591
18 29.384503
19 29.160760
20 29.159014
21 29.113692
22 29.089250
23 28.604327
24 28.576470
25 28.573147
26 28.524472
27 28.373634
28 28.365247
29 28.235803
30 28.012246
31 27.962744
32 27.884412
33 27.873323
34 27.845015
35 27.746454
36 27.744718
37 27.644573
38 27.635170
39 27.634131
40 27.615316
41 27.588759
42 27.354838
43 27.271581
44 27.201282
45 27.168947
46 27.131461
47 26.987407
48 26.955508
49 26.870499
50 26.799391
51 26.780611
52 26.780263
53 26.779359
54 26.767291
55 26.761973
56 26.749299
57 26.744086
58 26.705285
59 26.688727
60 26.676370
61 26.528072
62 26.515968
63 26.514213
64 26.463436
65 26.456320
66 26.448029
67 26.440961
68 26.436553
69 26.431704
70 26.428707
71 26.428434
72 26.423497
73 26.385611
74 26.362485
75 26.350535
76 26.318239
77 26.276970
78 26.239098
79 26.237257
80 26.232935
81 26.213918
82 26.182249
83 26.152060
84 26.129273
85 26.126115
86 26.111506
87 26.099039
88 26.086360
89 26.074429
90 26.071142
91 26.066669
92 26.064844
93 26.061838
94 26.002933
95 25.984240
96 25.971123
97 25.932532
98 25.874247
99 25.838036
100 25.836792
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #22 of 75
0% 100%
|==| DONE
Top 101 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #22 of 75
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.872 0.107 0.109 +23.22 3.97 0 2 31.96/ 31.98
2 8 0.275 0.765 0.720 +21.87 3.69 13 2 30.61/ 30.62
3 3 0.377 0.197 0.144 +21.65 3.82 10 3 31.23/ 31.23
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.220740 2
2 21.874525 2
3 21.650316 3
$$
SET #13 of 32 TRIAL #23 of 75
-----------------------------
Search Euler = 164.1 177.3 30.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.573
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1008 (4.66)
Highest Score (Z-score): 31.624 (3.98)
Lowest Score (Z-score): -4.90352 (-3.86)
Finding symmetry equivalents...
Done
864 unique interpolated peaks in FTF
Storing points...
Done
864 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 115 sites over 67.5% of top
115 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.773 0.563 0.859 31.7151 3.99
2 0.490 0.394 0.192 31.1952 3.88
3 0.490 0.394 0.192 31.1807 3.88
#SITES = 115: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.715056
2 31.195192
3 31.180739
4 31.069019
5 31.052493
6 30.507781
7 30.356942
8 30.336097
9 30.183279
10 30.180366
11 30.015373
12 29.790519
13 29.671651
14 29.667913
15 29.516101
16 29.391945
17 29.359757
18 29.301767
19 29.282399
20 29.202110
21 28.967428
22 28.920413
23 28.908370
24 28.721471
25 28.707890
26 28.690644
27 28.663149
28 28.592614
29 28.570086
30 28.561891
31 28.482172
32 28.442421
33 28.428078
34 28.290241
35 28.281275
36 28.279174
37 28.181434
38 28.155668
39 28.142302
40 28.132060
41 28.039490
42 28.017514
43 28.009354
44 28.005746
45 28.005183
46 28.001641
47 27.972008
48 27.945309
49 27.943036
50 27.923761
51 27.860762
52 27.844075
53 27.835682
54 27.736534
55 27.719453
56 27.705296
57 27.665113
58 27.614736
59 27.593383
60 27.567309
61 27.562384
62 27.546667
63 27.291185
64 27.287104
65 27.264728
66 27.243113
67 27.242470
68 27.232563
69 27.148762
70 27.060129
71 27.059939
72 27.006114
73 26.992158
74 26.983824
75 26.869486
76 26.824304
77 26.814822
78 26.786734
79 26.779279
80 26.734839
81 26.674367
82 26.604753
83 26.528737
84 26.286788
85 26.281847
86 26.279712
87 26.275550
88 26.269753
89 26.223815
90 26.179541
91 26.142645
92 26.125857
93 26.088616
94 26.088575
95 26.046396
96 26.037192
97 26.034159
98 26.032226
99 26.031654
100 26.017097
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #23 of 75
0% 100%
|==| DONE
Top 115 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #23 of 75
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.773 0.563 0.859 +23.54 3.99 0 1 31.72/ 31.72
2 2 0.490 0.394 0.192 +23.20 3.88 11 4 31.20/ 31.20
3 4 0.694 0.996 0.758 +22.31 3.86 11 2 31.07/ 31.07
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.538423 1
2 23.200100 4
3 22.310614 2
$$
SET #13 of 32 TRIAL #24 of 75
-----------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.777
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6267 (4.99)
Highest Score (Z-score): 32.9606 (4.07)
Lowest Score (Z-score): -8.38932 (-4.21)
Finding symmetry equivalents...
Done
889 unique interpolated peaks in FTF
Storing points...
Done
889 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.147 0.242 0.089 33.0305 4.09
2 0.148 0.243 0.089 33.0261 4.09
3 0.661 0.269 0.051 32.8944 4.06
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.030526
2 33.026148
3 32.894370
4 32.831382
5 32.550530
6 32.514242
7 31.161425
8 30.632758
9 30.603213
10 30.042763
11 30.022550
12 30.002232
13 29.999116
14 29.985162
15 29.535609
16 29.514845
17 29.176035
18 29.157695
19 29.113416
20 29.111551
21 29.104695
22 29.028727
23 29.018809
24 28.967783
25 28.762355
26 28.679294
27 28.396742
28 28.377765
29 28.239896
30 28.120035
31 28.081242
32 27.850366
33 27.821760
34 27.794252
35 27.771921
36 27.765708
37 27.733529
38 27.705038
39 27.682042
40 27.642633
41 27.449929
42 27.407035
43 27.384594
44 27.366544
45 27.306690
46 27.291431
47 27.284695
48 27.265139
49 27.237705
50 27.227984
51 27.178501
52 27.151185
53 26.755436
54 26.754351
55 26.754047
56 26.593333
57 26.536874
58 26.518018
59 26.509758
60 26.506489
61 26.475364
62 26.432042
63 26.422093
64 26.421635
65 26.401162
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #24 of 75
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #24 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.658 0.238 0.998 +23.80 3.98 0 2 32.51/ 32.55
2 4 0.661 0.269 0.051 +23.78 4.05 1 2 32.83/ 32.89
3 2 0.148 0.243 0.089 +23.73 4.09 10 2 33.03/ 33.03
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.796294 2
2 23.780540 2
3 23.725194 2
$$
SET #13 of 32 TRIAL #25 of 75
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5158
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4736 (4.71)
Highest Score (Z-score): 40.6507 (5.77)
Lowest Score (Z-score): -7.80729 (-4.52)
Finding symmetry equivalents...
Done
964 unique interpolated peaks in FTF
Storing points...
Done
964 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 10 sites over 67.5% of top
10 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.311 0.080 0.020 40.8285 5.81
2 0.119 0.642 0.911 36.5393 4.90
3 0.101 0.382 0.850 33.3306 4.21
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.828513
2 36.539280
3 33.330574
4 33.297318
5 33.216787
6 32.440363
7 32.371652
8 32.192603
9 32.165751
10 31.971298
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #25 of 75
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #25 of 75
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.311 0.080 0.020 +31.49 5.81 0 1 40.83/ 40.83
2 2 0.119 0.642 0.911 +27.48 4.90 8 1 36.54/ 36.54
3 3 0.101 0.382 0.850 +23.87 4.21 11 2 33.33/ 33.33
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.490763 1
2 27.478228 1
3 23.873953 2
$$
SET #13 of 32 TRIAL #26 of 75
-----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2332
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3552 (4.75)
Highest Score (Z-score): 31.7164 (3.87)
Lowest Score (Z-score): -5.01926 (-3.87)
Finding symmetry equivalents...
Done
980 unique interpolated peaks in FTF
Storing points...
Done
980 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 84 sites over 67.5% of top
84 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.882 0.124 0.119 31.9526 3.92
2 0.881 0.123 0.119 31.9494 3.92
3 0.862 0.967 0.448 31.7625 3.88
#SITES = 84: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.952595
2 31.949367
3 31.762513
4 31.718010
5 31.707486
6 31.651097
7 31.381230
8 30.926840
9 30.913255
10 30.788339
11 30.744090
12 30.432329
13 30.367695
14 30.011791
15 29.690819
16 29.638347
17 29.509558
18 29.481886
19 29.274220
20 29.270352
21 29.211748
22 29.164420
23 29.124432
24 29.016676
25 28.959632
26 28.937410
27 28.783935
28 28.706755
29 28.611379
30 28.475573
31 28.357245
32 28.330970
33 28.224248
34 28.191081
35 27.871420
36 27.870956
37 27.869335
38 27.770214
39 27.710378
40 27.651867
41 27.563221
42 27.477454
43 27.473486
44 27.422330
45 27.329088
46 27.272252
47 27.106793
48 27.098323
49 27.081781
50 27.071316
51 27.045164
52 26.998873
53 26.988671
54 26.949563
55 26.921047
56 26.917572
57 26.915329
58 26.875054
59 26.865485
60 26.776416
61 26.693439
62 26.663476
63 26.590367
64 26.575045
65 26.422082
66 26.408276
67 26.399365
68 26.395824
69 26.382178
70 26.322338
71 26.251397
72 26.109346
73 26.094344
74 26.083916
75 26.083647
76 26.065989
77 26.063003
78 26.061982
79 26.020379
80 25.975918
81 25.963919
82 25.960578
83 25.945831
84 25.945036
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #26 of 75
0% 100%
|==| DONE
Top 84 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #26 of 75
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.881 0.123 0.119 +22.21 3.92 0 2 31.95/ 31.95
2 8 0.017 0.911 0.314 +21.72 3.70 9 1 30.93/ 30.93
3 6 0.489 0.964 0.936 +21.45 3.85 8 2 31.65/ 31.71
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.209039 2
2 21.716860 1
3 21.454971 2
$$
SET #13 of 32 TRIAL #27 of 75
-----------------------------
Search Euler = 273.3 75.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5498
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4037 (4.78)
Highest Score (Z-score): 34.9628 (4.51)
Lowest Score (Z-score): -6.44184 (-4.15)
Finding symmetry equivalents...
Done
1047 unique interpolated peaks in FTF
Storing points...
Done
1047 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.607 0.057 0.064 35.0749 4.54
2 0.164 0.558 0.910 32.6943 4.04
3 0.156 0.870 0.183 32.6600 4.03
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.074864
2 32.694332
3 32.660019
4 32.642653
5 32.352863
6 32.348312
7 32.319225
8 31.959354
9 31.899907
10 31.279665
11 30.694547
12 30.588184
13 30.580824
14 30.455571
15 30.453969
16 30.436061
17 30.253131
18 30.220452
19 29.817365
20 29.747096
21 29.501525
22 29.445372
23 29.368325
24 29.347210
25 29.332589
26 29.281068
27 29.253836
28 29.228539
29 29.228154
30 29.211085
31 29.179421
32 29.000761
33 28.992149
34 28.946898
35 28.924263
36 28.834292
37 28.751248
38 28.689977
39 28.686764
40 28.356907
41 28.336392
42 28.335799
43 28.335322
44 28.209712
45 28.183381
46 28.176281
47 28.163591
48 28.113534
49 28.041966
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #27 of 75
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #27 of 75
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.607 0.057 0.064 +26.10 4.54 0 1 35.07/ 35.07
2 2 0.164 0.558 0.910 +24.23 4.04 10 1 32.69/ 32.69
3 3 0.156 0.870 0.183 +23.60 4.03 9 2 32.66/ 32.66
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.096513 1
2 24.231773 1
3 23.601974 2
$$
SET #13 of 32 TRIAL #28 of 75
-----------------------------
Search Euler = 260.4 71.5 327.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8378
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3887 (4.46)
Highest Score (Z-score): 31.2727 (4.01)
Lowest Score (Z-score): -5.80529 (-4.31)
Finding symmetry equivalents...
Done
990 unique interpolated peaks in FTF
Storing points...
Done
990 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 120 sites over 67.5% of top
120 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.410 0.697 0.069 31.3380 4.03
2 0.409 0.696 0.069 31.3377 4.03
3 0.421 0.707 0.065 30.9885 3.95
#SITES = 120: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.338018
2 31.337671
3 30.988462
4 30.768006
5 30.763364
6 30.761075
7 30.535179
8 30.506853
9 30.306247
10 30.287241
11 30.263634
12 30.247894
13 30.233794
14 30.111292
15 30.093822
16 30.081554
17 30.065097
18 30.013239
19 29.762302
20 29.726210
21 29.704335
22 29.659575
23 29.645611
24 29.579257
25 29.281879
26 29.050297
27 29.015556
28 29.011309
29 28.730714
30 28.716838
31 28.221317
32 28.212644
33 28.183054
34 28.168488
35 28.161168
36 28.112330
37 28.106292
38 28.101821
39 28.070849
40 27.948033
41 27.929548
42 27.863180
43 27.855680
44 27.718716
45 27.712707
46 27.712653
47 27.704333
48 27.697974
49 27.683407
50 27.543505
51 27.510418
52 27.496342
53 27.438220
54 27.419281
55 27.354635
56 27.255152
57 27.250469
58 27.226465
59 27.159478
60 27.116816
61 27.068810
62 27.012749
63 26.986787
64 26.962112
65 26.856844
66 26.795498
67 26.756244
68 26.698367
69 26.688831
70 26.620802
71 26.619363
72 26.563757
73 26.519380
74 26.453651
75 26.429147
76 26.423521
77 26.362658
78 26.360685
79 26.298489
80 26.251250
81 26.227283
82 26.222773
83 26.218338
84 26.207525
85 26.199821
86 26.171984
87 26.166826
88 26.148039
89 26.112933
90 26.089239
91 26.020778
92 26.003723
93 25.977883
94 25.916346
95 25.858289
96 25.840253
97 25.836415
98 25.814995
99 25.813417
100 25.808407
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #28 of 75
0% 100%
|==| DONE
Top 120 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #28 of 75
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 14 0.589 0.134 0.013 +22.54 3.75 0 9 30.11/ 30.54
2 3 0.421 0.707 0.065 +22.39 3.95 8 3 30.99/ 31.34
3 13 0.536 0.511 0.866 +22.00 3.78 10 3 30.23/ 30.25
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.540186 9
2 22.388751 3
3 22.000311 3
$$
SET #13 of 32 TRIAL #29 of 75
-----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3277
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4156 (4.57)
Highest Score (Z-score): 31.802 (4.02)
Lowest Score (Z-score): -6.16213 (-4.28)
Finding symmetry equivalents...
Done
896 unique interpolated peaks in FTF
Storing points...
Done
896 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 97 sites over 67.5% of top
97 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.189 0.172 0.984 31.8986 4.04
2 0.983 0.447 0.834 30.5156 3.74
3 0.457 0.595 0.024 29.8467 3.60
#SITES = 97: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.898630
2 30.515554
3 29.846656
4 29.517170
5 29.487152
6 29.475532
7 29.459160
8 29.422217
9 29.352779
10 29.193267
11 29.188924
12 29.174768
13 29.164496
14 29.146000
15 29.031501
16 28.872259
17 28.618093
18 28.593538
19 28.583559
20 28.551419
21 28.516222
22 28.493425
23 28.480008
24 28.472204
25 28.455008
26 28.426964
27 28.412198
28 28.381984
29 28.378480
30 28.347838
31 28.333352
32 28.302541
33 28.271135
34 28.268238
35 28.081854
36 28.068554
37 28.031986
38 27.998004
39 27.959048
40 27.856490
41 27.818243
42 27.794041
43 27.767840
44 27.689067
45 27.670361
46 27.628971
47 27.592810
48 27.556930
49 27.550626
50 27.538783
51 27.532076
52 27.524228
53 27.507698
54 27.490131
55 27.481483
56 27.422160
57 27.371857
58 27.367069
59 27.349105
60 27.336411
61 27.335286
62 27.320207
63 27.183345
64 27.157137
65 27.128099
66 27.002489
67 26.954421
68 26.880065
69 26.869229
70 26.826040
71 26.801088
72 26.799764
73 26.732401
74 26.570633
75 26.560326
76 26.538357
77 26.520922
78 26.514143
79 26.506665
80 26.502720
81 26.484446
82 26.308150
83 26.253205
84 26.178700
85 26.173055
86 26.167468
87 26.137175
88 26.134300
89 26.127725
90 26.126462
91 26.122662
92 26.087662
93 26.060818
94 26.053864
95 26.027708
96 25.989436
97 25.957766
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #29 of 75
0% 100%
|==| DONE
Top 97 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #29 of 75
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.189 0.172 0.984 +23.14 4.04 0 1 31.90/ 31.90
2 2 0.983 0.447 0.834 +22.67 3.74 10 1 30.52/ 30.52
3 5 0.209 0.872 0.092 +21.04 3.52 8 2 29.49/ 29.52
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.143473 1
2 22.672426 1
3 21.036531 2
$$
SET #13 of 32 TRIAL #30 of 75
-----------------------------
Search Euler = 60.1 176.1 284.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7443
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4598 (4.59)
Highest Score (Z-score): 32.207 (4.09)
Lowest Score (Z-score): -5.88338 (-4.22)
Finding symmetry equivalents...
Done
935 unique interpolated peaks in FTF
Storing points...
Done
935 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 107 sites over 67.5% of top
107 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.765 0.565 0.863 32.2985 4.11
2 0.480 0.389 0.193 32.0988 4.06
3 0.481 0.391 0.194 32.0646 4.05
#SITES = 107: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.298500
2 32.098788
3 32.064624
4 32.063804
5 31.965821
6 31.955294
7 31.573714
8 31.547561
9 31.379794
10 31.197456
11 30.789677
12 30.763754
13 30.567968
14 30.532033
15 30.499369
16 30.397201
17 30.132096
18 30.101288
19 29.474670
20 29.472860
21 29.465832
22 29.453806
23 29.437753
24 29.297398
25 29.139512
26 29.106372
27 29.076596
28 29.071432
29 29.065084
30 29.049583
31 29.030417
32 29.027416
33 28.983466
34 28.871149
35 28.870494
36 28.839087
37 28.835363
38 28.788607
39 28.691981
40 28.649511
41 28.591644
42 28.587207
43 28.573261
44 28.404352
45 28.370994
46 28.243004
47 28.212972
48 28.087143
49 28.082692
50 28.078215
51 28.073501
52 27.937609
53 27.920033
54 27.913981
55 27.909787
56 27.891546
57 27.795035
58 27.703280
59 27.667192
60 27.617463
61 27.613208
62 27.611601
63 27.603394
64 27.583059
65 27.542477
66 27.524921
67 27.518097
68 27.441483
69 27.439683
70 27.423322
71 27.406470
72 27.370222
73 27.340683
74 27.079024
75 27.063545
76 27.027424
77 27.017586
78 27.015455
79 27.001424
80 26.992248
81 26.990028
82 26.988588
83 26.952123
84 26.943280
85 26.924606
86 26.915554
87 26.914948
88 26.903608
89 26.874184
90 26.860216
91 26.797038
92 26.754973
93 26.719073
94 26.681604
95 26.646918
96 26.642880
97 26.571451
98 26.559471
99 26.555458
100 26.547724
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #30 of 75
0% 100%
|==| DONE
Top 107 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #30 of 75
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.480 0.389 0.193 +23.73 4.06 0 4 32.10/ 32.10
2 1 0.765 0.565 0.863 +23.35 4.11 11 1 32.30/ 32.30
3 6 0.253 0.581 0.883 +22.82 4.03 12 2 31.96/ 31.97
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.730986 4
2 23.347800 1
3 22.822039 2
$$
SET #13 of 32 TRIAL #31 of 75
-----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5669
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1407 (4.58)
Highest Score (Z-score): 32.054 (4.13)
Lowest Score (Z-score): -6.30693 (-4.24)
Finding symmetry equivalents...
Done
868 unique interpolated peaks in FTF
Storing points...
Done
868 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 94 sites over 67.5% of top
94 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.485 0.577 0.903 32.1393 4.14
2 0.484 0.576 0.902 32.1378 4.14
3 0.472 0.561 0.894 31.6401 4.04
#SITES = 94: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.139338
2 32.137814
3 31.640055
4 31.421503
5 30.889538
6 30.880035
7 30.749784
8 30.596678
9 30.251401
10 30.040303
11 29.751002
12 29.708055
13 29.685303
14 29.616278
15 29.512114
16 29.428823
17 29.411658
18 29.398149
19 29.213804
20 29.194400
21 29.099873
22 29.095511
23 29.091069
24 28.920086
25 28.871109
26 28.833486
27 28.789543
28 28.777043
29 28.535998
30 28.459188
31 28.413478
32 28.342963
33 28.253197
34 28.155735
35 28.097606
36 28.064804
37 27.948588
38 27.942869
39 27.845710
40 27.845079
41 27.839684
42 27.737448
43 27.719597
44 27.700359
45 27.673198
46 27.640925
47 27.639223
48 27.584932
49 27.518624
50 27.460053
51 27.440859
52 27.374435
53 27.326313
54 27.320896
55 27.297234
56 27.295226
57 27.274480
58 27.267138
59 27.234148
60 27.169723
61 27.142572
62 27.133351
63 27.127758
64 27.038282
65 27.026864
66 26.948660
67 26.913381
68 26.911653
69 26.892845
70 26.847596
71 26.834825
72 26.823530
73 26.820002
74 26.818247
75 26.741581
76 26.727439
77 26.708548
78 26.675596
79 26.672690
80 26.608956
81 26.515715
82 26.511741
83 26.482963
84 26.439840
85 26.432313
86 26.430668
87 26.429177
88 26.211757
89 26.190700
90 26.171956
91 26.110408
92 26.060596
93 26.041894
94 26.036709
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #31 of 75
0% 100%
|==| DONE
Top 94 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #31 of 75
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.484 0.576 0.902 +23.49 4.14 0 3 32.14/ 32.14
2 12 0.410 0.991 0.999 +22.52 3.61 9 6 29.71/ 29.75
3 7 0.451 0.104 0.110 +22.35 3.84 12 1 30.75/ 30.75
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.488407 3
2 22.521151 6
3 22.347786 1
$$
SET #13 of 32 TRIAL #32 of 75
-----------------------------
Search Euler = 272.3 15.5 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.702
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0668 (4.72)
Highest Score (Z-score): 33.0769 (4.24)
Lowest Score (Z-score): -7.73034 (-4.41)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.882 0.112 0.126 33.2869 4.29
2 0.883 0.113 0.127 33.2494 4.28
3 0.847 0.955 0.445 32.5172 4.12
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.286911
2 33.249388
3 32.517235
4 32.473752
5 30.012273
6 29.989793
7 29.778699
8 29.416434
9 29.379573
10 29.360296
11 29.128024
12 29.105185
13 28.928190
14 28.715713
15 28.663540
16 28.658920
17 28.643659
18 28.418704
19 28.418666
20 28.400896
21 28.387445
22 28.382876
23 28.368421
24 28.354330
25 28.273001
26 28.246527
27 28.220446
28 27.997776
29 27.994344
30 27.981641
31 27.907038
32 27.900254
33 27.893192
34 27.867423
35 27.858554
36 27.858217
37 27.829042
38 27.825027
39 27.710111
40 27.705439
41 27.702036
42 27.685423
43 27.680411
44 27.601955
45 27.568388
46 27.496356
47 27.456929
48 27.451588
49 27.437578
50 27.397866
51 27.373857
52 27.368004
53 27.363742
54 27.361160
55 27.355521
56 27.343251
57 27.316698
58 27.275277
59 27.268345
60 27.253751
61 27.222902
62 27.124399
63 27.102862
64 27.094609
65 27.054128
66 27.032199
67 27.006671
68 26.986037
69 26.981451
70 26.822859
71 26.742129
72 26.738251
73 26.723226
74 26.722547
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #32 of 75
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #32 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.882 0.112 0.126 +23.23 4.29 0 2 33.29/ 33.29
2 4 0.846 0.954 0.444 +21.48 4.11 10 2 32.47/ 32.52
3 12 0.010 0.912 0.315 +20.28 3.40 8 1 29.11/ 29.11
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.230899 2
2 21.480577 2
3 20.279892 1
$$
SET #13 of 32 TRIAL #33 of 75
-----------------------------
Search Euler = 125.9 5.9 112.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8764
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.192 (4.65)
Highest Score (Z-score): 34.7948 (4.64)
Lowest Score (Z-score): -8.38676 (-4.64)
Finding symmetry equivalents...
Done
961 unique interpolated peaks in FTF
Storing points...
Done
961 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.480 0.355 0.986 34.8209 4.65
2 0.966 0.823 0.910 30.4075 3.70
3 0.250 0.906 0.489 30.1413 3.64
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.820867
2 30.407544
3 30.141292
4 30.087895
5 29.724493
6 29.428399
7 29.325484
8 29.290474
9 29.274269
10 28.679018
11 28.678622
12 28.658815
13 28.633396
14 28.616015
15 28.556086
16 28.553704
17 28.542687
18 28.509880
19 28.495394
20 28.462813
21 28.458584
22 28.396312
23 28.386367
24 28.365683
25 28.158548
26 28.157392
27 28.115857
28 28.111439
29 28.088246
30 28.075744
31 28.048278
32 27.976300
33 27.959510
34 27.953612
35 27.953289
36 27.901999
37 27.843025
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #33 of 75
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #33 of 75
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.480 0.355 0.986 +25.53 4.65 0 1 34.82/ 34.82
2 3 0.250 0.906 0.489 +21.94 3.64 13 2 30.14/ 30.14
3 2 0.966 0.823 0.910 +21.33 3.70 11 1 30.41/ 30.41
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.530352 1
2 21.942892 2
3 21.334949 1
$$
SET #13 of 32 TRIAL #34 of 75
-----------------------------
Search Euler = 146.0 10.8 93.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8607
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7802 (4.71)
Highest Score (Z-score): 33.5477 (4.41)
Lowest Score (Z-score): -10.7659 (-5.00)
Finding symmetry equivalents...
Done
955 unique interpolated peaks in FTF
Storing points...
Done
955 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.466 0.354 0.976 33.5643 4.41
2 0.475 0.588 0.925 31.0962 3.89
3 0.474 0.587 0.925 31.0916 3.89
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.564283
2 31.096187
3 31.091563
4 31.074281
5 31.073162
6 30.239699
7 30.118469
8 30.101661
9 29.763959
10 29.741325
11 29.695666
12 29.483049
13 29.439487
14 29.373803
15 29.051892
16 28.829053
17 28.694329
18 28.525335
19 28.495598
20 28.489464
21 28.470639
22 28.461554
23 28.439792
24 28.341080
25 28.168266
26 28.159025
27 28.106088
28 28.096704
29 27.960534
30 27.956053
31 27.952340
32 27.882475
33 27.823860
34 27.819074
35 27.761993
36 27.723112
37 27.721538
38 27.699385
39 27.688103
40 27.666133
41 27.401902
42 27.294882
43 27.285591
44 27.095644
45 27.035023
46 27.000092
47 26.868423
48 26.857401
49 26.844671
50 26.843303
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #34 of 75
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #34 of 75
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.466 0.354 0.976 +24.80 4.41 0 1 33.56/ 33.56
2 5 0.548 0.109 0.456 +22.42 3.89 14 2 31.07/ 31.07
3 7 0.226 0.872 0.876 +21.29 3.68 8 2 30.12/ 30.12
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.798284 1
2 22.422410 2
3 21.285835 2
$$
SET #13 of 32 TRIAL #35 of 75
-----------------------------
Search Euler = 273.2 82.4 310.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4376
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5783 (4.50)
Highest Score (Z-score): 32.1258 (4.12)
Lowest Score (Z-score): -7.68735 (-4.72)
Finding symmetry equivalents...
Done
936 unique interpolated peaks in FTF
Storing points...
Done
936 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.972 0.233 0.053 32.2509 4.15
2 0.972 0.234 0.054 32.2308 4.14
3 0.086 0.572 0.970 31.8268 4.05
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.250875
2 32.230766
3 31.826834
4 31.309723
5 31.308126
6 31.281737
7 31.194774
8 31.123435
9 30.962304
10 30.934188
11 30.809237
12 30.755557
13 30.654945
14 30.362070
15 30.337327
16 30.319607
17 30.076323
18 29.779687
19 29.776560
20 29.512405
21 29.470958
22 29.437578
23 29.431530
24 29.422253
25 29.411408
26 29.326257
27 29.152367
28 29.075434
29 29.055576
30 28.814475
31 28.302081
32 28.265153
33 28.259134
34 28.215602
35 28.138481
36 28.124142
37 27.892149
38 27.822883
39 27.817484
40 27.805079
41 27.768919
42 27.753722
43 27.739501
44 27.684136
45 27.628087
46 27.291744
47 27.258203
48 27.231395
49 27.201541
50 27.106558
51 27.085552
52 27.061445
53 26.948009
54 26.947928
55 26.917121
56 26.913325
57 26.892525
58 26.718267
59 26.700842
60 26.689831
61 26.666857
62 26.665875
63 26.583218
64 26.499363
65 26.499047
66 26.474707
67 26.394261
68 26.349358
69 26.287965
70 26.270165
71 26.206736
72 26.190344
73 26.183964
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #35 of 75
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #35 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.972 0.234 0.054 +23.59 4.14 0 2 32.23/ 32.25
2 3 0.086 0.572 0.970 +23.01 4.05 7 1 31.83/ 31.83
3 8 0.064 0.220 0.559 +22.51 3.90 14 2 31.12/ 31.12
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.594168 2
2 23.010244 1
3 22.514558 2
$$
SET #13 of 32 TRIAL #36 of 75
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5043
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1554 (4.64)
Highest Score (Z-score): 33.0598 (4.29)
Lowest Score (Z-score): -4.98783 (-3.91)
Finding symmetry equivalents...
Done
947 unique interpolated peaks in FTF
Storing points...
Done
947 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.750 0.379 0.232 33.0833 4.30
2 0.474 0.388 0.200 32.4930 4.17
3 0.465 0.045 0.013 32.3563 4.14
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.083307
2 32.492962
3 32.356313
4 32.348576
5 31.324840
6 31.324015
7 31.250075
8 31.093296
9 30.602693
10 30.030351
11 29.987288
12 29.985983
13 29.985382
14 29.955635
15 29.942917
16 29.586761
17 29.497151
18 29.458526
19 29.351607
20 29.265449
21 29.102361
22 29.027110
23 28.998688
24 28.989477
25 28.873269
26 28.759455
27 28.618268
28 28.617726
29 28.591449
30 28.574260
31 28.570543
32 28.569234
33 28.539880
34 28.529499
35 28.520888
36 28.520883
37 28.500777
38 28.457253
39 28.434981
40 28.419536
41 28.300654
42 28.233145
43 28.196953
44 28.126845
45 28.109428
46 28.106820
47 28.046495
48 28.003870
49 27.964676
50 27.949182
51 27.915775
52 27.878170
53 27.855259
54 27.763022
55 27.707419
56 27.556135
57 27.554966
58 27.550679
59 27.473309
60 27.386877
61 27.312580
62 27.290200
63 27.246866
64 27.182783
65 27.179877
66 27.149412
67 27.126918
68 27.094815
69 27.074949
70 26.887146
71 26.863402
72 26.834672
73 26.823630
74 26.693549
75 26.685945
76 26.673194
77 26.615364
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #36 of 75
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #36 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.750 0.379 0.232 +23.98 4.30 0 1 33.08/ 33.08
2 2 0.474 0.388 0.200 +23.67 4.17 6 1 32.49/ 32.49
3 7 0.259 0.603 0.907 +22.69 3.90 14 4 31.25/ 31.25
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.979672 1
2 23.666256 1
3 22.694975 4
$$
SET #13 of 32 TRIAL #37 of 75
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8445
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0749 (4.77)
Highest Score (Z-score): 40.595 (5.77)
Lowest Score (Z-score): -5.85422 (-3.97)
Finding symmetry equivalents...
Done
908 unique interpolated peaks in FTF
Storing points...
Done
908 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 7 sites over 67.5% of top
7 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.632 0.234 0.028 40.8307 5.82
2 0.632 0.234 0.028 40.8189 5.82
3 0.400 0.891 0.768 34.6924 4.53
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.830698
2 40.818882
3 34.692409
4 33.802680
5 32.714168
6 32.711102
7 31.820638
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #37 of 75
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #37 of 75
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.632 0.234 0.028 +31.16 5.82 0 2 40.83/ 40.83
2 3 0.400 0.891 0.768 +25.21 4.53 8 1 34.69/ 34.69
3 4 0.644 0.003 0.027 +23.89 4.35 5 1 33.80/ 33.80
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 31.160687 2
2 25.210858 1
3 23.894475 1
$$
SET #13 of 32 TRIAL #38 of 75
-----------------------------
Search Euler = 341.4 14.4 78.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9374
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.991 (4.60)
Highest Score (Z-score): 33.3824 (4.44)
Lowest Score (Z-score): -6.92149 (-4.33)
Finding symmetry equivalents...
Done
1027 unique interpolated peaks in FTF
Storing points...
Done
1027 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.738 0.453 0.958 33.4297 4.45
2 0.632 0.106 0.063 31.0976 3.94
3 0.632 0.106 0.063 31.0966 3.94
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.429669
2 31.097569
3 31.096589
4 30.765198
5 30.728915
6 30.669131
7 29.829615
8 29.733576
9 29.694987
10 29.681603
11 29.665580
12 29.491733
13 29.136874
14 29.131466
15 29.108019
16 29.094565
17 29.087126
18 28.692526
19 28.639664
20 28.636849
21 28.531307
22 28.511607
23 28.433319
24 28.406128
25 28.368060
26 28.364387
27 28.333722
28 28.317849
29 28.172650
30 28.156623
31 27.985193
32 27.935094
33 27.926651
34 27.839993
35 27.829601
36 27.826603
37 27.737034
38 27.639850
39 27.627052
40 27.595335
41 27.581581
42 27.521947
43 27.473995
44 27.464265
45 27.349438
46 27.315887
47 27.314155
48 27.243276
49 27.239296
50 27.211617
51 27.140642
52 27.125851
53 27.077293
54 27.075834
55 26.988868
56 26.846278
57 26.846214
58 26.824297
59 26.822508
60 26.821095
61 26.795088
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #38 of 75
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #38 of 75
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.738 0.453 0.958 +24.70 4.45 0 1 33.43/ 33.43
2 4 0.641 0.118 0.065 +21.62 3.87 8 4 30.77/ 31.10
3 11 0.452 0.644 0.911 +21.11 3.63 9 2 29.67/ 29.68
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.701873 1
2 21.615009 4
3 21.109209 2
$$
SET #13 of 32 TRIAL #39 of 75
-----------------------------
Search Euler = 84.0 171.3 300.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.966
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0952 (4.55)
Highest Score (Z-score): 32.7055 (4.31)
Lowest Score (Z-score): -5.32199 (-4.05)
Finding symmetry equivalents...
Done
980 unique interpolated peaks in FTF
Storing points...
Done
980 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.931 0.223 0.062 32.7921 4.33
2 0.745 0.389 0.228 32.4916 4.27
3 0.223 0.197 0.922 32.3923 4.24
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.792117
2 32.491637
3 32.392252
4 32.251547
5 31.326121
6 31.316133
7 31.316106
8 31.298444
9 30.712950
10 30.603837
11 30.123577
12 30.101665
13 29.772216
14 29.736437
15 29.650449
16 29.626822
17 29.592554
18 29.479432
19 29.112386
20 29.100988
21 29.010249
22 28.958689
23 28.952025
24 28.893188
25 28.887099
26 28.695537
27 28.688050
28 28.644508
29 28.621046
30 28.568303
31 28.229950
32 28.204833
33 28.157156
34 28.044130
35 28.025469
36 28.016209
37 27.962108
38 27.947378
39 27.935763
40 27.815526
41 27.741047
42 27.732029
43 27.692344
44 27.679573
45 27.670908
46 27.642538
47 27.599295
48 27.584724
49 27.539970
50 27.439004
51 27.421398
52 27.382819
53 27.366647
54 27.303619
55 27.299340
56 27.255799
57 27.222183
58 27.196901
59 27.044925
60 27.031681
61 27.018675
62 26.983909
63 26.955890
64 26.948902
65 26.939657
66 26.883228
67 26.838838
68 26.749228
69 26.643169
70 26.587116
71 26.404358
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #39 of 75
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #39 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.931 0.223 0.062 +23.99 4.33 0 2 32.79/ 32.79
2 2 0.745 0.389 0.228 +23.51 4.27 8 1 32.49/ 32.49
3 3 0.223 0.197 0.922 +23.14 4.24 8 1 32.39/ 32.39
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.992284 2
2 23.512919 1
3 23.138193 1
$$
SET #13 of 32 TRIAL #40 of 75
-----------------------------
Search Euler = 123.9 174.7 346.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6923
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7399 (4.61)
Highest Score (Z-score): 31.0122 (3.97)
Lowest Score (Z-score): -5.53599 (-3.97)
Finding symmetry equivalents...
Done
917 unique interpolated peaks in FTF
Storing points...
Done
917 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 119 sites over 67.5% of top
119 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.477 0.390 0.192 31.1638 4.00
2 0.248 0.576 0.875 30.9845 3.96
3 0.240 0.793 0.883 30.9502 3.95
#SITES = 119: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.163784
2 30.984482
3 30.950224
4 30.849792
5 30.501950
6 30.490049
7 30.289203
8 30.153245
9 30.134457
10 30.112993
11 29.970105
12 29.698973
13 29.684127
14 29.668388
15 29.618802
16 29.568055
17 28.922842
18 28.583780
19 28.383563
20 28.298212
21 28.187413
22 28.180294
23 28.124140
24 28.002693
25 27.983622
26 27.923659
27 27.821526
28 27.780113
29 27.758777
30 27.755105
31 27.721257
32 27.621694
33 27.561948
34 27.548450
35 27.541744
36 27.528045
37 27.525963
38 27.393154
39 27.391624
40 27.353388
41 27.340942
42 27.318868
43 27.305737
44 27.301502
45 27.244148
46 27.240772
47 27.173254
48 27.157661
49 27.116298
50 27.108733
51 27.094722
52 27.093676
53 27.056977
54 27.050030
55 27.044691
56 27.043757
57 27.029339
58 27.011801
59 26.981708
60 26.967073
61 26.962822
62 26.928960
63 26.814141
64 26.812265
65 26.810376
66 26.789834
67 26.779335
68 26.680255
69 26.520150
70 26.329488
71 26.327215
72 26.326775
73 26.307329
74 26.147700
75 26.143660
76 26.129705
77 26.076355
78 26.031914
79 26.015144
80 25.983579
81 25.974973
82 25.973182
83 25.961407
84 25.956263
85 25.913538
86 25.875363
87 25.737921
88 25.727879
89 25.712387
90 25.700679
91 25.698547
92 25.610001
93 25.555555
94 25.542457
95 25.522353
96 25.511892
97 25.510319
98 25.496622
99 25.485462
100 25.483291
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #40 of 75
0% 100%
|==| DONE
Top 119 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #40 of 75
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 62 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.477 0.390 0.192 +22.88 4.00 0 3 31.16/ 31.16
2 2 0.248 0.576 0.875 +22.08 3.96 12 1 30.98/ 30.98
3 9 0.938 0.226 0.060 +21.42 3.78 10 2 30.13/ 30.15
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.879670 3
2 22.082253 1
3 21.421703 2
$$
SET #13 of 32 TRIAL #41 of 75
-----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4402
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4307 (4.70)
Highest Score (Z-score): 37.2709 (5.28)
Lowest Score (Z-score): -9.51269 (-4.66)
Finding symmetry equivalents...
Done
1014 unique interpolated peaks in FTF
Storing points...
Done
1014 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 8 sites over 67.5% of top
8 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.307 0.097 0.020 37.6046 5.35
2 0.307 0.098 0.020 37.5722 5.34
3 0.125 0.658 0.896 32.7831 4.33
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.604555
2 37.572159
3 32.783127
4 32.757132
5 30.919137
6 30.137783
7 29.720400
8 29.683971
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #41 of 75
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #41 of 75
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.307 0.098 0.020 +28.08 5.34 0 2 37.57/ 37.60
2 4 0.127 0.658 0.896 +23.84 4.32 8 2 32.76/ 32.78
3 5 0.022 0.621 0.529 +21.34 3.93 13 1 30.92/ 30.92
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.084480 2
2 23.835568 2
3 21.336715 1
$$
SET #13 of 32 TRIAL #42 of 75
-----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5295
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9002 (4.65)
Highest Score (Z-score): 35.3557 (4.83)
Lowest Score (Z-score): -5.27686 (-3.91)
Finding symmetry equivalents...
Done
1041 unique interpolated peaks in FTF
Storing points...
Done
1041 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.772 0.558 0.871 35.4856 4.86
2 0.772 0.558 0.872 35.4853 4.86
3 0.145 0.473 0.985 33.8604 4.51
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.485631
2 35.485319
3 33.860359
4 33.852028
5 33.294971
6 32.960087
7 32.349190
8 30.384698
9 30.365168
10 29.980884
11 29.730128
12 29.495520
13 29.191608
14 29.164922
15 29.118961
16 28.763686
17 28.728218
18 28.726541
19 28.527790
20 28.510010
21 28.459459
22 28.377458
23 28.352405
24 28.343014
25 28.333608
26 28.331493
27 28.210694
28 28.197546
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #42 of 75
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #42 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.772 0.558 0.872 +25.98 4.86 0 2 35.49/ 35.49
2 3 0.145 0.473 0.985 +24.36 4.51 9 3 33.86/ 33.86
3 6 0.159 0.499 0.000 +23.55 4.31 9 2 32.96/ 32.96
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.982285 2
2 24.363859 3
3 23.552055 2
$$
SET #13 of 32 TRIAL #43 of 75
-----------------------------
Search Euler = 229.7 176.2 100.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2312
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7719 (4.71)
Highest Score (Z-score): 32.3597 (4.37)
Lowest Score (Z-score): -7.49411 (-4.09)
Finding symmetry equivalents...
Done
1046 unique interpolated peaks in FTF
Storing points...
Done
1046 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.780 0.556 0.857 32.4058 4.38
2 0.780 0.557 0.857 32.4045 4.38
3 0.792 0.571 0.867 31.5107 4.19
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.405846
2 32.404538
3 31.510680
4 31.286058
5 31.280973
6 30.198418
7 30.134294
8 30.129638
9 29.753573
10 28.927542
11 28.921066
12 28.866773
13 28.699366
14 28.636173
15 28.631257
16 28.596496
17 28.481243
18 28.322346
19 28.321242
20 28.307404
21 28.293573
22 28.273627
23 28.199879
24 28.120523
25 27.888036
26 27.625088
27 27.581355
28 27.569999
29 27.506343
30 27.483848
31 27.434753
32 27.412382
33 27.288371
34 27.187470
35 27.170067
36 27.065255
37 27.013007
38 26.980720
39 26.871285
40 26.858270
41 26.844559
42 26.798140
43 26.787337
44 26.787048
45 26.769333
46 26.658386
47 26.605142
48 26.598998
49 26.508584
50 26.410844
51 26.269546
52 26.217175
53 26.195480
54 26.128294
55 26.123337
56 26.114104
57 26.109258
58 26.044503
59 26.023506
60 25.963042
61 25.948311
62 25.944903
63 25.940190
64 25.937789
65 25.932091
66 25.929149
67 25.919484
68 25.885326
69 25.883933
70 25.795140
71 25.765188
72 25.729695
73 25.724675
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #43 of 75
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #43 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.780 0.556 0.857 +24.57 4.38 0 3 32.41/ 32.41
2 6 0.167 0.513 0.002 +21.51 3.91 9 1 30.20/ 30.20
3 4 0.257 0.299 0.179 +21.38 4.14 14 2 31.29/ 31.29
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.574629 3
2 21.505127 1
3 21.384935 2
$$
SET #13 of 32 TRIAL #44 of 75
-----------------------------
Search Euler = 95.7 38.4 134.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0341
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4822 (4.63)
Highest Score (Z-score): 31.9678 (4.21)
Lowest Score (Z-score): -9.47676 (-4.74)
Finding symmetry equivalents...
Done
918 unique interpolated peaks in FTF
Storing points...
Done
918 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.191 0.176 0.985 32.0919 4.23
2 0.033 0.165 0.129 30.5700 3.91
3 0.059 0.803 0.167 30.5071 3.89
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.091917
2 30.570032
3 30.507069
4 30.208257
5 30.208090
6 29.938101
7 29.588446
8 29.308611
9 29.230221
10 29.216199
11 29.056527
12 29.051770
13 28.717011
14 28.707579
15 28.606896
16 28.366097
17 28.323392
18 28.302668
19 28.216972
20 28.113610
21 28.086510
22 27.741430
23 27.733043
24 27.690551
25 27.518452
26 27.514661
27 27.402712
28 27.390870
29 27.369677
30 27.340276
31 27.312003
32 27.279941
33 27.269331
34 27.160608
35 27.133923
36 27.121913
37 27.062018
38 27.029441
39 27.008867
40 26.988342
41 26.977026
42 26.971206
43 26.907488
44 26.904548
45 26.831902
46 26.725061
47 26.721627
48 26.694600
49 26.676760
50 26.654616
51 26.630151
52 26.615162
53 26.607821
54 26.607318
55 26.574181
56 26.560055
57 26.518843
58 26.464641
59 26.353518
60 26.258721
61 26.197497
62 26.196760
63 26.183630
64 26.167396
65 26.140425
66 26.122421
67 26.108124
68 26.103722
69 26.041530
70 26.035554
71 26.006983
72 25.796854
73 25.784325
74 25.771308
75 25.764157
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #44 of 75
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #44 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.191 0.176 0.985 +23.12 4.23 0 1 32.09/ 32.09
2 6 0.975 0.446 0.813 +22.18 3.77 10 2 29.94/ 30.21
3 2 0.033 0.165 0.129 +21.26 3.91 5 1 30.57/ 30.57
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.121609 1
2 22.182355 2
3 21.255740 1
$$
SET #13 of 32 TRIAL #45 of 75
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6897
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8161 (4.70)
Highest Score (Z-score): 34.2396 (4.56)
Lowest Score (Z-score): -6.02818 (-4.01)
Finding symmetry equivalents...
Done
970 unique interpolated peaks in FTF
Storing points...
Done
970 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.289 0.575 0.019 34.4040 4.59
2 0.581 0.397 0.061 34.1636 4.54
3 0.579 0.396 0.061 34.1169 4.53
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.403980
2 34.163595
3 34.116867
4 33.510035
5 32.298265
6 31.148909
7 31.147588
8 30.605957
9 30.393958
10 30.385385
11 30.038414
12 29.904491
13 29.874798
14 29.857178
15 29.801932
16 29.801158
17 29.697176
18 29.694178
19 29.330587
20 29.191930
21 29.184335
22 29.099056
23 28.922719
24 28.570803
25 28.558546
26 28.333649
27 28.331046
28 28.213013
29 28.211937
30 27.992848
31 27.969512
32 27.942939
33 27.864575
34 27.777231
35 27.575118
36 27.558896
37 27.526863
38 27.405092
39 27.395804
40 27.393654
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #45 of 75
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #45 of 75
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.579 0.396 0.061 +24.92 4.53 0 3 34.12/ 34.16
2 1 0.289 0.575 0.019 +24.07 4.59 9 1 34.40/ 34.40
3 5 0.328 0.236 0.084 +22.42 4.14 5 1 32.30/ 32.30
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.919474 3
2 24.066582 1
3 22.420717 1
$$
SET #13 of 32 TRIAL #46 of 75
-----------------------------
Search Euler = 108.4 19.2 119.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0532
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6866 (4.53)
Highest Score (Z-score): 34.1085 (4.72)
Lowest Score (Z-score): -4.75268 (-3.85)
Finding symmetry equivalents...
Done
884 unique interpolated peaks in FTF
Storing points...
Done
884 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.471 0.578 0.909 34.2302 4.75
2 0.472 0.578 0.909 34.2256 4.75
3 0.440 0.028 0.019 29.9272 3.80
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.230244
2 34.225553
3 29.927197
4 29.888727
5 29.756825
6 29.722603
7 29.509265
8 29.406360
9 29.400062
10 29.368526
11 29.256591
12 28.910301
13 28.870609
14 28.483221
15 28.345011
16 28.322645
17 28.115312
18 28.101292
19 27.963117
20 27.754649
21 27.626161
22 27.312939
23 27.281223
24 27.272988
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #46 of 75
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #46 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.471 0.578 0.909 +25.82 4.75 0 2 34.23/ 34.23
2 5 0.434 0.009 0.830 +21.55 3.76 10 1 29.76/ 29.76
3 4 0.438 0.026 0.018 +21.47 3.79 10 3 29.89/ 29.93
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.819910 2
2 21.554768 1
3 21.472970 3
$$
SET #13 of 32 TRIAL #47 of 75
-----------------------------
Search Euler = 259.1 74.4 323.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.45
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8688 (4.45)
Highest Score (Z-score): 30.9779 (4.07)
Lowest Score (Z-score): -6.72252 (-4.40)
Finding symmetry equivalents...
Done
1065 unique interpolated peaks in FTF
Storing points...
Done
1065 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 102 sites over 67.5% of top
102 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.403 0.689 0.076 31.0172 4.07
2 0.404 0.690 0.077 30.9679 4.06
3 0.423 0.707 0.067 30.2110 3.89
#SITES = 102: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.017173
2 30.967856
3 30.210989
4 30.173900
5 30.137292
6 30.118922
7 30.099029
8 29.946076
9 29.707671
10 29.700388
11 29.680078
12 29.667966
13 29.666103
14 29.584392
15 29.434436
16 29.244523
17 29.146223
18 29.136803
19 28.649151
20 28.630889
21 28.621468
22 28.525087
23 28.285579
24 28.271433
25 28.208422
26 28.004832
27 27.968373
28 27.869317
29 27.850155
30 27.836859
31 27.744637
32 27.695502
33 27.695305
34 27.666569
35 27.659866
36 27.626082
37 27.621297
38 27.620552
39 27.582409
40 27.555089
41 27.553366
42 27.529219
43 27.372727
44 27.368563
45 27.299896
46 27.228278
47 27.070114
48 27.011580
49 26.997361
50 26.975668
51 26.974302
52 26.943844
53 26.919576
54 26.837335
55 26.837032
56 26.773894
57 26.749191
58 26.640476
59 26.500384
60 26.492594
61 26.465735
62 26.293668
63 26.130328
64 26.061072
65 26.042016
66 26.009311
67 26.004053
68 25.990771
69 25.944500
70 25.942957
71 25.906899
72 25.781393
73 25.780159
74 25.681935
75 25.666265
76 25.626793
77 25.625399
78 25.606403
79 25.571084
80 25.568596
81 25.544539
82 25.517483
83 25.506837
84 25.504151
85 25.497304
86 25.495609
87 25.485093
88 25.454734
89 25.430236
90 25.357664
91 25.340292
92 25.320129
93 25.262856
94 25.243403
95 25.190809
96 25.172560
97 25.164815
98 25.148933
99 25.148067
100 25.146472
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #47 of 75
0% 100%
|==| DONE
Top 102 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #47 of 75
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.403 0.689 0.076 +21.87 4.07 0 2 31.02/ 31.02
2 5 0.728 0.268 0.119 +21.85 3.88 10 7 30.14/ 30.17
3 3 0.423 0.707 0.067 +21.81 3.89 1 1 30.21/ 30.21
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.868245 2
2 21.853309 7
3 21.806728 1
$$
SET #13 of 32 TRIAL #48 of 75
-----------------------------
Search Euler = 85.9 18.7 134.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1946
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5642 (4.57)
Highest Score (Z-score): 32.5367 (4.37)
Lowest Score (Z-score): -8.46704 (-4.61)
Finding symmetry equivalents...
Done
850 unique interpolated peaks in FTF
Storing points...
Done
850 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.204 0.752 0.841 32.6381 4.40
2 0.478 0.574 0.903 32.3772 4.34
3 0.476 0.572 0.903 32.3473 4.33
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.638088
2 32.377180
3 32.347303
4 32.069130
5 30.323236
6 30.320455
7 29.698233
8 29.673942
9 29.665914
10 29.349913
11 28.336350
12 28.327299
13 28.310523
14 28.291771
15 28.274827
16 28.240360
17 28.240007
18 28.239803
19 28.101436
20 28.052531
21 28.050456
22 28.016539
23 27.999943
24 27.931742
25 27.897454
26 27.863779
27 27.849785
28 27.804955
29 27.714128
30 27.705496
31 27.701082
32 27.662219
33 27.646278
34 27.622667
35 27.621127
36 27.548365
37 27.536102
38 27.534738
39 27.496237
40 27.415275
41 27.404282
42 27.403148
43 27.362592
44 27.282468
45 27.280227
46 27.269885
47 27.269444
48 27.099037
49 27.094287
50 26.870225
51 26.862230
52 26.861096
53 26.694547
54 26.665662
55 26.626471
56 26.622229
57 26.607876
58 26.583802
59 26.543215
60 26.343035
61 26.338567
62 26.251274
63 26.170692
64 26.163988
65 26.150199
66 26.136194
67 26.127656
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #48 of 75
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #48 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.476 0.572 0.903 +23.62 4.33 0 3 32.35/ 32.38
2 1 0.204 0.752 0.841 +23.27 4.40 8 1 32.64/ 32.64
3 6 0.234 0.261 0.200 +21.50 3.89 11 2 30.32/ 30.32
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.622083 3
2 23.270310 1
3 21.495370 2
$$
SET #13 of 32 TRIAL #49 of 75
-----------------------------
Search Euler = 193.5 7.3 216.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0476
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0729 (4.64)
Highest Score (Z-score): 32.4309 (4.38)
Lowest Score (Z-score): -7.16386 (-4.14)
Finding symmetry equivalents...
Done
874 unique interpolated peaks in FTF
Storing points...
Done
874 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.871 0.107 0.108 32.4847 4.40
2 0.871 0.108 0.109 32.4576 4.39
3 0.867 0.095 0.099 32.2861 4.35
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.484653
2 32.457555
3 32.286067
4 29.809788
5 29.695122
6 29.686994
7 29.607706
8 29.513641
9 29.465992
10 29.235439
11 29.206105
12 28.876524
13 28.837513
14 28.445254
15 28.070435
16 28.069204
17 28.064170
18 27.929707
19 27.910076
20 27.812004
21 27.667637
22 27.558978
23 27.557648
24 27.548048
25 27.419938
26 27.416520
27 27.347757
28 27.280690
29 27.279709
30 27.055769
31 26.902461
32 26.877798
33 26.827593
34 26.820036
35 26.746977
36 26.742551
37 26.731422
38 26.667658
39 26.628444
40 26.379400
41 26.371440
42 26.340449
43 26.331292
44 26.301123
45 26.300754
46 26.251214
47 26.249643
48 26.224150
49 26.221079
50 26.208560
51 26.185394
52 26.168204
53 26.158971
54 26.143843
55 26.041925
56 26.039621
57 26.026603
58 25.950572
59 25.906846
60 25.852247
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #49 of 75
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #49 of 75
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.871 0.108 0.109 +24.05 4.39 0 3 32.46/ 32.48
2 6 0.831 0.453 0.302 +20.99 3.79 8 2 29.69/ 29.70
3 7 0.617 0.756 0.823 +20.74 3.78 8 1 29.61/ 29.61
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.053339 3
2 20.992502 2
3 20.737619 1
$$
SET #13 of 32 TRIAL #50 of 75
-----------------------------
Search Euler = 42.9 170.2 270.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4335
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8387 (4.62)
Highest Score (Z-score): 32.8702 (4.33)
Lowest Score (Z-score): -4.83788 (-3.82)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.772 0.565 0.872 32.9650 4.35
2 0.761 0.553 0.866 32.4829 4.25
3 0.137 0.469 0.979 31.4582 4.03
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.964994
2 32.482948
3 31.458200
4 31.450840
5 31.374220
6 31.371369
7 31.162790
8 30.862034
9 30.706939
10 30.421239
11 30.400156
12 30.399615
13 30.394153
14 30.343437
15 30.326732
16 29.993672
17 29.908148
18 29.775310
19 29.714786
20 29.545160
21 28.998359
22 28.979624
23 28.965857
24 28.929667
25 28.923644
26 28.703165
27 28.651309
28 28.518399
29 28.446323
30 28.282657
31 28.257460
32 28.039767
33 27.940017
34 27.745234
35 27.743636
36 27.691090
37 27.439677
38 27.432173
39 27.427460
40 27.398684
41 27.345378
42 27.279238
43 27.277167
44 27.235636
45 27.233257
46 27.216922
47 27.202995
48 27.201534
49 27.193887
50 27.179486
51 27.145396
52 27.103746
53 27.042960
54 26.975467
55 26.965743
56 26.922788
57 26.857002
58 26.848530
59 26.818356
60 26.805614
61 26.800395
62 26.780869
63 26.762264
64 26.759703
65 26.746918
66 26.719809
67 26.706742
68 26.692190
69 26.679348
70 26.658712
71 26.637111
72 26.604787
73 26.573306
74 26.554012
75 26.474932
76 26.466414
77 26.446223
78 26.441160
79 26.440267
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #50 of 75
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #50 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.772 0.565 0.872 +23.36 4.35 0 2 32.96/ 32.96
2 6 0.755 0.373 0.234 +22.44 4.01 11 2 31.37/ 31.37
3 3 0.137 0.469 0.979 +22.33 4.03 9 10 31.46/ 31.46
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.358893 2
2 22.443014 2
3 22.325159 10
$$
SET #13 of 32 TRIAL #51 of 75
-----------------------------
Search Euler = 141.6 18.6 104.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3271
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8873 (4.75)
Highest Score (Z-score): 33.7471 (4.60)
Lowest Score (Z-score): -9.2741 (-4.45)
Finding symmetry equivalents...
Done
945 unique interpolated peaks in FTF
Storing points...
Done
945 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.451 0.350 0.966 34.0564 4.67
2 0.451 0.350 0.966 34.0344 4.66
3 0.270 0.942 0.510 31.1481 4.05
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.056407
2 34.034354
3 31.148131
4 31.122521
5 30.687316
6 30.137333
7 29.891062
8 29.609474
9 29.112740
10 29.063811
11 29.054834
12 28.621781
13 28.613498
14 28.610898
15 28.502552
16 28.269325
17 28.221428
18 27.735993
19 27.600234
20 27.587371
21 27.555603
22 27.549994
23 27.341012
24 27.324654
25 27.301942
26 27.295266
27 27.271709
28 27.155762
29 27.118316
30 26.968895
31 26.932835
32 26.922507
33 26.920714
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #51 of 75
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #51 of 75
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.451 0.350 0.966 +25.24 4.66 0 2 34.03/ 34.06
2 4 0.267 0.938 0.508 +22.07 4.05 12 7 31.12/ 31.15
3 16 0.240 0.881 0.880 +19.66 3.45 8 1 28.27/ 28.27
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.240050 2
2 22.065391 7
3 19.664467 1
$$
SET #13 of 32 TRIAL #52 of 75
-----------------------------
Search Euler = 131.1 23.1 117.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3809
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9377 (4.70)
Highest Score (Z-score): 33.1041 (4.50)
Lowest Score (Z-score): -8.19422 (-4.28)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.455 0.350 0.969 33.1488 4.51
2 0.468 0.362 0.976 32.2742 4.33
3 0.281 0.956 0.518 30.2179 3.89
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.148781
2 32.274198
3 30.217912
4 30.153408
5 29.870277
6 29.631961
7 29.492722
8 29.439028
9 28.817360
10 28.317951
11 28.081921
12 28.071615
13 28.060507
14 27.927488
15 27.920703
16 27.891678
17 27.771431
18 27.755173
19 27.442281
20 27.425554
21 27.264478
22 26.980955
23 26.920021
24 26.886678
25 26.796196
26 26.725718
27 26.654722
28 26.626150
29 26.561024
30 26.531516
31 26.441044
32 26.440584
33 26.417759
34 26.401709
35 26.399540
36 26.391210
37 26.375228
38 26.358021
39 26.322319
40 26.266736
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #52 of 75
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #52 of 75
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.455 0.350 0.969 +24.42 4.51 0 2 33.15/ 33.15
2 3 0.281 0.956 0.518 +21.01 3.89 12 7 30.22/ 30.22
3 6 0.865 0.068 0.310 +20.91 3.76 14 1 29.63/ 29.63
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.422544 2
2 21.013318 7
3 20.910756 1
$$
SET #13 of 32 TRIAL #53 of 75
-----------------------------
Search Euler = 108.0 13.8 120.9, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.9763
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3229 (4.58)
Highest Score (Z-score): 34.3153 (4.80)
Lowest Score (Z-score): -7.79274 (-4.39)
Finding symmetry equivalents...
Done
933 unique interpolated peaks in FTF
Storing points...
Done
933 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.475 0.581 0.911 34.5051 4.84
2 0.475 0.581 0.911 34.4883 4.83
3 0.430 0.007 0.837 32.1456 4.32
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.505136
2 34.488265
3 32.145558
4 29.940476
5 29.897861
6 29.125716
7 29.115809
8 29.029901
9 28.420410
10 28.413152
11 28.346724
12 28.335653
13 27.959717
14 27.883673
15 27.764488
16 27.761796
17 27.750864
18 27.689042
19 27.629509
20 27.595167
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #53 of 75
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #53 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.475 0.581 0.911 +25.82 4.84 0 2 34.51/ 34.51
2 3 0.430 0.007 0.837 +23.80 4.32 10 1 32.15/ 32.15
3 4 0.687 0.925 0.003 +21.70 3.84 6 2 29.94/ 29.94
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.824862 2
2 23.803202 1
3 21.699403 2
$$
SET #13 of 32 TRIAL #54 of 75
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0301
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9151 (4.55)
Highest Score (Z-score): 32.3007 (4.26)
Lowest Score (Z-score): -5.67586 (-4.09)
Finding symmetry equivalents...
Done
1055 unique interpolated peaks in FTF
Storing points...
Done
1055 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.287 0.582 0.021 32.5096 4.31
2 0.288 0.582 0.021 32.4993 4.31
3 0.572 0.394 0.066 31.5699 4.10
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.509576
2 32.499345
3 31.569920
4 31.366639
5 30.829374
6 30.425835
7 29.150978
8 28.927224
9 28.796060
10 28.759486
11 28.610344
12 28.599141
13 28.475033
14 28.189332
15 28.029374
16 27.918589
17 27.908370
18 27.676134
19 27.446757
20 27.419135
21 27.243745
22 27.212466
23 27.138317
24 27.134856
25 27.121827
26 26.969531
27 26.953304
28 26.951199
29 26.938196
30 26.933596
31 26.858671
32 26.682176
33 26.395238
34 26.387033
35 26.386549
36 26.384549
37 26.383541
38 26.377638
39 26.369176
40 26.359821
41 26.359681
42 26.172800
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #54 of 75
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #54 of 75
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.572 0.394 0.066 +23.37 4.10 0 1 31.57/ 31.57
2 1 0.287 0.582 0.021 +22.55 4.31 9 2 32.51/ 32.51
3 4 0.327 0.250 0.094 +21.86 4.06 5 1 31.37/ 31.37
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.374175 1
2 22.554143 2
3 21.863929 1
$$
SET #13 of 32 TRIAL #55 of 75
-----------------------------
Search Euler = 207.7 8.6 192.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4887
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1073 (4.67)
Highest Score (Z-score): 30.9052 (4.03)
Lowest Score (Z-score): -6.68163 (-4.02)
Finding symmetry equivalents...
Done
900 unique interpolated peaks in FTF
Storing points...
Done
900 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.626 0.882 0.956 30.9851 4.04
2 0.625 0.881 0.956 30.9649 4.04
3 0.864 0.091 0.118 30.5447 3.95
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.985060
2 30.964870
3 30.544668
4 29.593473
5 29.592283
6 29.189058
7 29.109910
8 29.107567
9 29.101745
10 29.003211
11 28.792550
12 28.460080
13 28.428525
14 27.924819
15 27.731231
16 27.717383
17 27.430346
18 27.373532
19 27.329764
20 27.325592
21 26.708932
22 26.708485
23 26.694996
24 26.694904
25 26.645117
26 26.590051
27 26.534095
28 26.362010
29 26.346435
30 26.344708
31 26.334470
32 26.264970
33 26.232835
34 26.224037
35 26.118583
36 26.058255
37 26.037552
38 26.015734
39 25.974205
40 25.872630
41 25.862590
42 25.853638
43 25.848278
44 25.826085
45 25.808507
46 25.806925
47 25.707187
48 25.703306
49 25.689776
50 25.686457
51 25.663740
52 25.658845
53 25.533237
54 25.460236
55 25.448684
56 25.438163
57 25.356055
58 25.334547
59 25.334358
60 25.322917
61 25.254216
62 25.229046
63 25.212383
64 25.205413
65 25.197876
66 25.182730
67 25.149831
68 25.131266
69 25.121320
70 25.082009
71 25.059899
72 25.018884
73 24.991325
74 24.990664
75 24.989061
76 24.986623
77 24.934844
78 24.926575
79 24.910458
80 24.881258
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #55 of 75
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #55 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.626 0.882 0.956 +22.57 4.04 0 2 30.99/ 30.99
2 3 0.864 0.091 0.118 +21.75 3.95 5 1 30.54/ 30.54
3 7 0.661 0.375 0.825 +20.69 3.64 11 2 29.11/ 29.11
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.574301 2
2 21.750266 1
3 20.694702 2
$$
SET #13 of 32 TRIAL #56 of 75
-----------------------------
Search Euler = 287.1 92.8 152.8, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6866
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7831 (4.71)
Highest Score (Z-score): 30.6894 (4.01)
Lowest Score (Z-score): -7.10779 (-4.01)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.140 0.277 0.059 30.7091 4.02
2 0.698 0.106 0.068 30.6413 4.00
3 0.696 0.104 0.067 30.6192 4.00
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.709107
2 30.641309
3 30.619198
4 30.291733
5 30.259374
6 30.235986
7 29.352211
8 29.090692
9 29.074936
10 28.234878
11 27.968138
12 27.908529
13 27.626080
14 27.619329
15 27.463535
16 27.431288
17 27.431045
18 27.362296
19 27.281006
20 27.272553
21 27.221846
22 27.148951
23 27.092931
24 27.091695
25 27.087649
26 27.083134
27 27.003468
28 26.996305
29 26.990364
30 26.961558
31 26.894812
32 26.843721
33 26.738197
34 26.735631
35 26.732655
36 26.730582
37 26.640583
38 26.629911
39 26.620959
40 26.597991
41 26.597173
42 26.382542
43 26.381063
44 26.340798
45 26.332613
46 26.327605
47 26.322847
48 26.287691
49 26.266096
50 26.171876
51 26.100979
52 26.099603
53 26.015874
54 25.999863
55 25.784986
56 25.695973
57 25.672832
58 25.581396
59 25.558364
60 25.550242
61 25.526482
62 25.513165
63 25.501809
64 25.456512
65 25.452115
66 25.259430
67 25.216052
68 25.187415
69 25.186163
70 25.162841
71 25.076514
72 25.019558
73 25.006123
74 24.946763
75 24.923462
76 24.916799
77 24.902616
78 24.893505
79 24.836832
80 24.724416
81 24.651117
82 24.648447
83 24.572631
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #56 of 75
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #56 of 75
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.698 0.106 0.068 +23.35 4.00 0 3 30.64/ 30.64
2 1 0.140 0.277 0.059 +22.30 4.02 8 1 30.71/ 30.71
3 5 0.772 0.470 0.343 +20.91 3.92 9 3 30.26/ 30.26
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.346637 3
2 22.299653 1
3 20.913173 3
$$
SET #13 of 32 TRIAL #57 of 75
-----------------------------
Search Euler = 323.3 23.0 105.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7423
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3968 (4.68)
Highest Score (Z-score): 32.9731 (4.40)
Lowest Score (Z-score): -8.48646 (-4.46)
Finding symmetry equivalents...
Done
922 unique interpolated peaks in FTF
Storing points...
Done
922 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.758 0.453 0.947 33.2009 4.45
2 0.757 0.453 0.947 33.1953 4.44
3 0.617 0.941 0.410 32.4975 4.30
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.200907
2 33.195280
3 32.497491
4 32.490667
5 31.609768
6 30.757611
7 30.753652
8 30.750268
9 30.651355
10 30.402100
11 30.389909
12 30.201081
13 29.975932
14 29.913558
15 29.903386
16 29.721701
17 29.684368
18 29.592574
19 29.564962
20 29.459469
21 29.372789
22 29.331376
23 29.139142
24 28.885612
25 28.722934
26 28.714047
27 28.671922
28 28.616659
29 28.546797
30 28.373487
31 28.340422
32 28.338626
33 28.333466
34 28.314322
35 28.045992
36 27.601351
37 27.577369
38 27.529135
39 27.497372
40 27.442967
41 27.442438
42 27.369186
43 27.339859
44 27.299919
45 27.248124
46 27.103561
47 27.057631
48 27.040768
49 27.036789
50 27.030420
51 27.013054
52 27.005889
53 26.966228
54 26.843954
55 26.820278
56 26.812334
57 26.774929
58 26.774527
59 26.756599
60 26.719303
61 26.718916
62 26.648140
63 26.633362
64 26.621028
65 26.534268
66 26.511634
67 26.472994
68 26.462213
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #57 of 75
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #57 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.757 0.453 0.947 +23.95 4.44 0 2 33.20/ 33.20
2 3 0.617 0.941 0.410 +23.35 4.30 15 3 32.50/ 32.50
3 17 0.049 0.912 0.306 +20.81 3.69 11 5 29.68/ 29.68
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.948025 2
2 23.347590 3
3 20.812416 5
$$
SET #13 of 32 TRIAL #58 of 75
-----------------------------
Search Euler = 21.7 165.1 262.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7655
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9642 (4.74)
Highest Score (Z-score): 30.0216 (3.81)
Lowest Score (Z-score): -8.34622 (-4.29)
Finding symmetry equivalents...
Done
1000 unique interpolated peaks in FTF
Storing points...
Done
1000 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 141 sites over 67.5% of top
141 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.771 0.550 0.870 30.1800 3.85
2 0.169 0.496 0.998 29.9382 3.80
3 0.169 0.495 0.997 29.9133 3.79
#SITES = 141: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.180024
2 29.938197
3 29.913250
4 29.747508
5 29.324765
6 29.119317
7 28.954026
8 28.887858
9 28.874209
10 28.852565
11 28.826684
12 28.739966
13 28.703495
14 28.660186
15 28.647585
16 28.442097
17 28.435066
18 28.037132
19 27.877224
20 27.824099
21 27.721169
22 27.717723
23 27.479554
24 27.441750
25 27.339710
26 27.138090
27 27.072089
28 27.052383
29 27.005685
30 26.945974
31 26.677856
32 26.677488
33 26.463252
34 26.461753
35 26.416626
36 26.398070
37 26.347388
38 26.319448
39 26.297218
40 25.960273
41 25.955804
42 25.953267
43 25.927067
44 25.926381
45 25.923388
46 25.827155
47 25.823374
48 25.806718
49 25.800187
50 25.789924
51 25.777858
52 25.766593
53 25.756391
54 25.694620
55 25.661742
56 25.655445
57 25.596077
58 25.507874
59 25.493750
60 25.490085
61 25.469255
62 25.458547
63 25.448891
64 25.442600
65 25.424128
66 25.412153
67 25.402732
68 25.399901
69 25.389973
70 25.383896
71 25.378452
72 25.353210
73 25.346103
74 25.329894
75 25.299277
76 25.294651
77 25.267231
78 25.245416
79 25.244955
80 25.242285
81 25.231747
82 25.213623
83 25.186411
84 25.182249
85 25.158067
86 25.147868
87 25.107525
88 25.092939
89 25.065481
90 25.039502
91 25.034164
92 25.016300
93 24.993794
94 24.968965
95 24.944512
96 24.943911
97 24.930096
98 24.896286
99 24.879997
100 24.879178
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #58 of 75
0% 100%
|==| DONE
Top 141 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #58 of 75
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 68 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.169 0.495 0.997 +21.58 3.79 0 5 29.91/ 29.94
2 1 0.771 0.550 0.870 +20.94 3.85 9 1 30.18/ 30.18
3 8 0.317 0.062 0.424 +20.19 3.57 13 3 28.89/ 28.89
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.576167 5
2 20.940027 1
3 20.187189 3
$$
SET #13 of 32 TRIAL #59 of 75
-----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5822
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.617 (4.85)
Highest Score (Z-score): 31.1542 (4.03)
Lowest Score (Z-score): -8.27291 (-4.10)
Finding symmetry equivalents...
Done
880 unique interpolated peaks in FTF
Storing points...
Done
880 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 97 sites over 67.5% of top
97 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.451 0.788 0.848 31.2793 4.05
2 0.684 0.637 0.012 30.8286 3.96
3 0.644 0.945 0.430 30.8096 3.96
#SITES = 97: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.279314
2 30.828551
3 30.809641
4 30.778465
5 30.538498
6 30.536196
7 30.359586
8 30.321382
9 30.271103
10 30.183340
11 30.178770
12 29.809225
13 29.790524
14 29.244113
15 28.624984
16 28.618573
17 28.600118
18 28.322507
19 28.319274
20 28.186034
21 28.106714
22 28.102520
23 28.041535
24 27.898720
25 27.805010
26 27.536304
27 27.500352
28 27.495753
29 27.423802
30 27.419265
31 27.404167
32 27.185994
33 27.178798
34 27.119460
35 26.988014
36 26.979340
37 26.964399
38 26.959669
39 26.954852
40 26.943123
41 26.931478
42 26.782937
43 26.779713
44 26.770098
45 26.674365
46 26.642217
47 26.437299
48 26.434561
49 26.272871
50 26.253631
51 26.017408
52 26.012796
53 25.998856
54 25.976061
55 25.955577
56 25.954082
57 25.942475
58 25.911324
59 25.873935
60 25.782483
61 25.773233
62 25.678123
63 25.665905
64 25.658328
65 25.650092
66 25.636269
67 25.606978
68 25.585786
69 25.585253
70 25.516131
71 25.510777
72 25.509211
73 25.476976
74 25.437122
75 25.357063
76 25.352724
77 25.334413
78 25.231941
79 25.211359
80 25.202425
81 25.184014
82 25.174356
83 25.156094
84 25.142850
85 25.099360
86 25.062643
87 25.057719
88 25.056647
89 25.053878
90 25.050489
91 25.025301
92 25.023128
93 25.023100
94 24.983968
95 24.975544
96 24.957067
97 24.929689
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #59 of 75
0% 100%
|==| DONE
Top 97 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #59 of 75
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.451 0.788 0.848 +22.20 4.05 0 1 31.28/ 31.28
2 4 0.644 0.945 0.430 +21.70 3.95 13 2 30.78/ 30.81
3 8 0.239 0.014 0.254 +21.49 3.86 13 1 30.32/ 30.32
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.195068 1
2 21.702501 2
3 21.486189 1
$$
SET #13 of 32 TRIAL #60 of 75
-----------------------------
Search Euler = 264.7 65.3 327.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4932
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.022 (4.54)
Highest Score (Z-score): 31.7936 (4.36)
Lowest Score (Z-score): -8.47879 (-4.52)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.530 0.502 0.863 31.9269 4.39
2 0.050 0.872 0.131 31.6592 4.33
3 0.051 0.872 0.131 31.6549 4.33
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.926928
2 31.659239
3 31.654904
4 31.394283
5 31.352744
6 30.598801
7 30.545603
8 30.471019
9 29.935835
10 29.921282
11 29.480249
12 28.998180
13 28.995305
14 28.663164
15 28.645243
16 28.642775
17 28.625063
18 28.248213
19 28.019707
20 27.992847
21 27.967720
22 27.657707
23 27.656526
24 27.589331
25 27.586166
26 27.467220
27 27.450239
28 27.421394
29 27.265343
30 26.908231
31 26.850365
32 26.833799
33 26.791870
34 26.669873
35 26.650004
36 26.609898
37 26.596854
38 26.594163
39 26.521905
40 26.487813
41 26.479659
42 26.464225
43 26.460852
44 26.460559
45 26.454737
46 26.453251
47 26.443319
48 26.361138
49 26.289192
50 26.280070
51 26.260831
52 26.242893
53 26.171011
54 26.169819
55 26.067474
56 26.049956
57 25.930047
58 25.925708
59 25.833421
60 25.818882
61 25.779045
62 25.768382
63 25.767543
64 25.754835
65 25.738891
66 25.736322
67 25.699594
68 25.617117
69 25.576441
70 25.556250
71 25.463990
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #60 of 75
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #60 of 75
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.051 0.872 0.131 +23.59 4.33 0 2 31.65/ 31.66
2 6 0.598 0.138 0.008 +23.46 4.10 11 2 30.60/ 30.60
3 1 0.530 0.502 0.863 +23.36 4.39 10 1 31.93/ 31.93
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.593284 2
2 23.459068 2
3 23.357361 1
$$
SET #13 of 32 TRIAL #61 of 75
-----------------------------
Search Euler = 39.0 168.2 277.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8024
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.269 (4.69)
Highest Score (Z-score): 34.3232 (4.70)
Lowest Score (Z-score): -6.54475 (-4.01)
Finding symmetry equivalents...
Done
1072 unique interpolated peaks in FTF
Storing points...
Done
1072 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.767 0.549 0.870 34.3921 4.71
2 0.767 0.550 0.870 34.3631 4.71
3 0.157 0.486 0.992 33.4498 4.51
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.392130
2 34.363133
3 33.449848
4 33.404077
5 32.706837
6 32.700284
7 28.769044
8 28.673185
9 28.579741
10 28.546272
11 28.437654
12 28.274338
13 28.249334
14 27.988844
15 27.985569
16 27.963473
17 27.946160
18 27.781513
19 27.742209
20 27.633453
21 27.578743
22 27.572022
23 27.559512
24 27.462446
25 27.407454
26 27.404401
27 27.315214
28 27.249257
29 27.240311
30 27.221588
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #61 of 75
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #61 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.767 0.550 0.870 +24.93 4.71 0 2 34.36/ 34.39
2 3 0.157 0.486 0.992 +24.21 4.51 9 4 33.45/ 33.45
3 9 0.267 0.121 0.912 +19.13 3.48 10 1 28.58/ 28.58
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.928349 2
2 24.211879 4
3 19.132747 1
$$
SET #13 of 32 TRIAL #62 of 75
-----------------------------
Search Euler = 273.1 60.3 320.5, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.7882
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7091 (4.58)
Highest Score (Z-score): 32.8798 (4.62)
Lowest Score (Z-score): -7.93661 (-4.29)
Finding symmetry equivalents...
Done
1088 unique interpolated peaks in FTF
Storing points...
Done
1088 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.046 0.873 0.134 33.0824 4.67
2 0.046 0.873 0.134 33.0354 4.66
3 0.057 0.886 0.139 32.4700 4.53
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.082361
2 33.035358
3 32.470028
4 31.009462
5 30.986939
6 30.616860
7 30.496612
8 30.131039
9 30.123845
10 30.016203
11 29.739132
12 29.291061
13 29.238338
14 28.773702
15 28.767424
16 28.458242
17 28.447322
18 28.171308
19 27.896309
20 27.870684
21 27.610683
22 27.589001
23 27.575947
24 27.413882
25 27.389153
26 27.294642
27 27.104635
28 27.045006
29 27.030750
30 26.913430
31 26.723542
32 26.597763
33 26.474131
34 26.459074
35 26.440380
36 26.435781
37 26.417371
38 26.398606
39 26.295083
40 26.222111
41 26.186948
42 26.178750
43 26.162417
44 26.140056
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #62 of 75
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #62 of 75
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.046 0.873 0.134 +24.40 4.66 0 3 33.04/ 33.08
2 7 0.484 0.740 0.081 +22.83 4.10 10 1 30.50/ 30.50
3 5 0.461 0.724 0.068 +22.32 4.21 11 4 30.99/ 31.01
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.397238 3
2 22.832579 1
3 22.318364 4
$$
SET #13 of 32 TRIAL #63 of 75
-----------------------------
Search Euler = 317.0 177.1 190.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5076
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.442 (4.74)
Highest Score (Z-score): 34.105 (4.78)
Lowest Score (Z-score): -7.63361 (-4.03)
Finding symmetry equivalents...
Done
1062 unique interpolated peaks in FTF
Storing points...
Done
1062 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.767 0.550 0.858 34.3232 4.83
2 0.266 0.295 0.182 32.2727 4.40
3 0.266 0.296 0.182 32.2586 4.39
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.323208
2 32.272748
3 32.258585
4 31.073538
5 31.018450
6 29.550868
7 29.521828
8 29.235486
9 28.847446
10 28.838524
11 28.240697
12 28.209572
13 28.172791
14 28.089262
15 27.988237
16 27.757666
17 27.725702
18 27.663633
19 27.631157
20 27.572434
21 27.168993
22 27.168411
23 27.125616
24 27.116911
25 27.115408
26 27.060293
27 27.051322
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #63 of 75
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #63 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.767 0.550 0.858 +25.64 4.83 0 1 34.32/ 34.32
2 3 0.266 0.296 0.182 +22.39 4.39 14 2 32.26/ 32.27
3 4 0.166 0.507 0.000 +22.37 4.14 9 2 31.07/ 31.07
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.641822 1
2 22.386508 2
3 22.365448 2
$$
SET #13 of 32 TRIAL #64 of 75
-----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0461
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.278 (4.84)
Highest Score (Z-score): 34.4598 (4.79)
Lowest Score (Z-score): -9.59725 (-4.32)
Finding symmetry equivalents...
Done
772 unique interpolated peaks in FTF
Storing points...
Done
772 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.495 0.028 0.019 34.4927 4.80
2 0.492 0.014 0.014 34.4598 4.79
3 0.492 0.003 0.006 34.2048 4.74
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.492713
2 34.459801
3 34.204845
4 33.907989
5 33.557899
6 33.424057
7 33.422538
8 33.396832
9 32.400538
10 29.850873
11 29.846138
12 29.569468
13 29.560954
14 29.134161
15 28.871836
16 28.852769
17 28.242855
18 27.778786
19 27.759620
20 27.627962
21 27.616449
22 27.596154
23 27.386794
24 27.343495
25 27.218770
26 27.169009
27 27.061148
28 27.000967
29 26.977477
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #64 of 75
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #64 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.492 0.014 0.014 +25.34 4.79 0 5 34.46/ 34.49
2 8 0.471 0.951 0.981 +24.06 4.57 1 1 33.40/ 33.40
3 9 0.470 0.812 0.746 +23.56 4.37 7 1 32.40/ 32.40
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.338302 5
2 24.059356 1
3 23.556505 1
$$
SET #13 of 32 TRIAL #65 of 75
-----------------------------
Search Euler = 43.0 171.8 260.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.7244
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3317 (4.57)
Highest Score (Z-score): 31.3335 (4.16)
Lowest Score (Z-score): -5.33485 (-3.87)
Finding symmetry equivalents...
Done
976 unique interpolated peaks in FTF
Storing points...
Done
976 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.747 0.386 0.229 31.4352 4.18
2 0.828 0.144 0.411 30.9972 4.09
3 0.462 0.384 0.199 30.9681 4.08
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.435233
2 30.997159
3 30.968053
4 30.966961
5 30.797718
6 30.543939
7 30.264944
8 30.202675
9 29.911913
10 29.877835
11 29.853863
12 29.809087
13 29.787910
14 29.272782
15 29.261907
16 29.258373
17 29.252590
18 29.162836
19 29.105594
20 28.895572
21 28.806820
22 28.769666
23 28.705062
24 28.568824
25 28.564786
26 28.476956
27 28.465408
28 28.416133
29 28.399753
30 28.390453
31 28.383101
32 28.132214
33 27.991999
34 27.971538
35 27.943715
36 27.831796
37 27.766809
38 27.719890
39 27.671419
40 27.667830
41 27.604683
42 27.522213
43 27.507446
44 27.464620
45 27.119972
46 27.099062
47 27.065139
48 27.064349
49 26.855654
50 26.841211
51 26.825701
52 26.714381
53 26.638695
54 26.598110
55 26.501117
56 26.497288
57 26.449147
58 26.406060
59 26.264889
60 26.254620
61 26.062544
62 26.060079
63 26.006179
64 25.975091
65 25.825839
66 25.819678
67 25.812206
68 25.754108
69 25.748944
70 25.727837
71 25.719561
72 25.711086
73 25.592101
74 25.568674
75 25.564272
76 25.555396
77 25.497154
78 25.494543
79 25.482758
80 25.463182
81 25.405554
82 25.371168
83 25.369678
84 25.313062
85 25.308868
86 25.307348
87 25.267427
88 25.243665
89 25.242855
90 25.238250
91 25.228027
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #65 of 75
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #65 of 75
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.747 0.386 0.229 +22.49 4.18 0 1 31.44/ 31.44
2 3 0.462 0.384 0.199 +22.38 4.08 6 4 30.97/ 30.97
3 5 0.694 0.018 0.947 +22.22 4.04 9 1 30.80/ 30.80
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.493493 1
2 22.376646 4
3 22.215502 1
$$
SET #13 of 32 TRIAL #66 of 75
-----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2636
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3443 (4.65)
Highest Score (Z-score): 36.2536 (5.14)
Lowest Score (Z-score): -7.41684 (-4.25)
Finding symmetry equivalents...
Done
913 unique interpolated peaks in FTF
Storing points...
Done
913 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.626 0.231 0.018 36.3720 5.17
2 0.626 0.231 0.018 36.3638 5.16
3 0.119 0.563 0.774 33.3726 4.52
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.372017
2 36.363831
3 33.372588
4 32.047886
5 31.752255
6 31.447978
7 31.242429
8 30.713897
9 30.702584
10 30.061675
11 30.058247
12 29.929018
13 29.924189
14 29.644310
15 29.626788
16 29.532566
17 29.499479
18 29.315424
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #66 of 75
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #66 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.626 0.231 0.018 +26.76 5.17 0 2 36.37/ 36.37
2 3 0.119 0.563 0.774 +24.77 4.52 12 1 33.37/ 33.37
3 4 0.380 0.859 0.757 +23.32 4.24 8 2 32.05/ 32.05
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.757378 2
2 24.770217 1
3 23.318503 2
$$
SET #13 of 32 TRIAL #67 of 75
-----------------------------
Search Euler = 85.2 37.2 146.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0401
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4799 (4.67)
Highest Score (Z-score): 33.6723 (4.75)
Lowest Score (Z-score): -8.72127 (-4.32)
Finding symmetry equivalents...
Done
912 unique interpolated peaks in FTF
Storing points...
Done
912 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.198 0.172 0.984 33.8709 4.79
2 0.045 0.795 0.164 30.2080 4.01
3 0.203 0.995 0.845 30.2026 4.01
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.870915
2 30.208006
3 30.202580
4 30.174000
5 29.683043
6 29.047714
7 29.042605
8 28.954034
9 28.894225
10 28.671090
11 28.652034
12 28.527627
13 28.473629
14 28.470186
15 28.356827
16 28.088317
17 28.065934
18 28.040219
19 27.823378
20 27.792701
21 27.514782
22 27.509066
23 27.473346
24 27.325002
25 27.233562
26 27.230397
27 27.141343
28 27.037536
29 26.872650
30 26.687820
31 26.683706
32 26.663528
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #67 of 75
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #67 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.198 0.172 0.984 +24.25 4.79 0 1 33.87/ 33.87
2 3 0.203 0.995 0.845 +20.99 4.01 5 2 30.20/ 30.20
3 7 0.970 0.445 0.806 +20.88 3.76 11 2 29.04/ 29.05
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.248905 1
2 20.988577 2
3 20.883073 2
$$
SET #13 of 32 TRIAL #68 of 75
-----------------------------
Search Euler = 134.0 3.0 269.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2781
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3017 (4.80)
Highest Score (Z-score): 29.9045 (3.88)
Lowest Score (Z-score): -11.8324 (-4.82)
Finding symmetry equivalents...
Done
920 unique interpolated peaks in FTF
Storing points...
Done
920 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 102 sites over 67.5% of top
102 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.871 0.102 0.103 29.9717 3.89
2 0.861 0.082 0.091 29.2859 3.75
3 0.374 0.191 0.145 28.4228 3.57
#SITES = 102: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.971722
2 29.285912
3 28.422776
4 28.406575
5 28.151453
6 28.121654
7 28.084212
8 28.049661
9 27.842183
10 27.825383
11 27.785916
12 27.737150
13 27.712799
14 27.493742
15 27.485496
16 27.416188
17 27.410869
18 27.185491
19 27.151974
20 27.121214
21 27.053261
22 26.855567
23 26.848945
24 26.703120
25 26.669351
26 26.529894
27 26.509040
28 26.307022
29 26.227122
30 26.184418
31 26.159008
32 26.141036
33 26.089452
34 25.942876
35 25.922989
36 25.890960
37 25.819263
38 25.722593
39 25.674023
40 25.584601
41 25.563383
42 25.529740
43 25.462174
44 25.431668
45 25.431318
46 25.429619
47 25.427154
48 25.415682
49 25.408527
50 25.392090
51 25.391716
52 25.379072
53 25.296450
54 25.293534
55 25.290474
56 25.287143
57 25.275926
58 25.215249
59 25.204142
60 25.180509
61 25.165987
62 25.091938
63 25.086208
64 25.075743
65 25.048245
66 24.973820
67 24.958981
68 24.943820
69 24.933739
70 24.900054
71 24.895320
72 24.887233
73 24.748526
74 24.720816
75 24.717960
76 24.608686
77 24.595771
78 24.587522
79 24.581571
80 24.520550
81 24.507756
82 24.504678
83 24.501076
84 24.475033
85 24.457357
86 24.449779
87 24.445353
88 24.434293
89 24.330374
90 24.330061
91 24.307375
92 24.294007
93 24.241878
94 24.214635
95 24.209968
96 24.177596
97 24.153726
98 24.072266
99 24.042655
100 24.024218
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #68 of 75
0% 100%
|==| DONE
Top 102 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #68 of 75
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 62 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.871 0.102 0.103 +20.89 3.89 0 2 29.97/ 29.97
2 6 0.829 0.051 0.026 +19.77 3.51 2 2 28.12/ 28.12
3 9 0.278 0.761 0.724 +19.15 3.45 13 2 27.84/ 27.84
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.893298 2
2 19.774098 2
3 19.148945 2
$$
SET #13 of 32 TRIAL #69 of 75
-----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9745
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4885 (4.72)
Highest Score (Z-score): 35.1334 (5.01)
Lowest Score (Z-score): -10.4493 (-4.65)
Finding symmetry equivalents...
Done
877 unique interpolated peaks in FTF
Storing points...
Done
877 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 19 sites over 67.5% of top
19 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.500 0.054 0.025 35.1878 5.02
2 0.292 0.142 0.030 33.8365 4.74
3 0.464 0.808 0.746 31.9417 4.33
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.187759
2 33.836451
3 31.941682
4 31.941079
5 30.265948
6 30.203587
7 29.990815
8 28.991735
9 28.462514
10 28.420982
11 28.326589
12 28.306723
13 28.274967
14 27.982734
15 27.942022
16 27.930158
17 27.725321
18 27.518143
19 27.510368
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #69 of 75
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #69 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.500 0.054 0.025 +24.48 5.02 0 1 35.19/ 35.19
2 2 0.292 0.142 0.030 +24.32 4.74 5 1 33.84/ 33.84
3 4 0.465 0.808 0.746 +23.09 4.33 8 2 31.94/ 31.94
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.483684 1
2 24.315589 1
3 23.093937 2
$$
SET #13 of 32 TRIAL #70 of 75
-----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0077
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4386 (4.96)
Highest Score (Z-score): 34.9686 (4.95)
Lowest Score (Z-score): -10.2853 (-4.18)
Finding symmetry equivalents...
Done
768 unique interpolated peaks in FTF
Storing points...
Done
768 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.486 0.990 0.003 35.1406 4.98
2 0.480 0.979 0.997 34.9262 4.94
3 0.469 0.958 0.989 34.0093 4.76
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.140554
2 34.926199
3 34.009343
4 31.885801
5 31.882049
6 30.416479
7 30.391567
8 30.161431
9 29.572099
10 29.444504
11 28.866068
12 28.824940
13 28.451550
14 28.446539
15 28.175518
16 28.155174
17 27.878994
18 27.427567
19 27.418908
20 27.368605
21 27.163515
22 27.151234
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #70 of 75
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #70 of 75
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.486 0.990 0.003 +24.99 4.98 0 3 35.14/ 35.14
2 7 0.706 0.432 0.958 +22.89 4.03 8 2 30.39/ 30.42
3 5 0.280 0.130 0.032 +22.15 4.33 6 2 31.88/ 31.89
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.985505 3
2 22.886169 2
3 22.150780 2
$$
SET #13 of 32 TRIAL #71 of 75
-----------------------------
Search Euler = 103.1 167.1 323.4, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3708
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0434 (4.61)
Highest Score (Z-score): 32.1278 (4.35)
Lowest Score (Z-score): -5.80166 (-3.87)
Finding symmetry equivalents...
Done
889 unique interpolated peaks in FTF
Storing points...
Done
889 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.229 0.193 0.926 32.1427 4.36
2 0.932 0.221 0.063 31.7213 4.27
3 0.460 0.386 0.193 31.3554 4.19
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.142677
2 31.721269
3 31.355421
4 31.022441
5 30.795279
6 30.776348
7 30.704043
8 29.499387
9 29.471161
10 29.135837
11 29.086965
12 29.034643
13 28.721383
14 28.441643
15 28.157944
16 28.090203
17 27.996021
18 27.924226
19 27.803564
20 27.796553
21 27.785793
22 27.718668
23 27.663891
24 27.640069
25 27.621777
26 27.500397
27 27.471879
28 27.327271
29 27.322025
30 27.307618
31 27.246830
32 27.096632
33 27.077171
34 27.065214
35 27.060934
36 27.055791
37 27.041908
38 27.029691
39 27.007941
40 26.915230
41 26.879280
42 26.850586
43 26.824791
44 26.783593
45 26.758051
46 26.750885
47 26.681473
48 26.680994
49 26.634774
50 26.475325
51 26.464388
52 26.404017
53 26.328135
54 26.319797
55 26.264855
56 26.226880
57 26.220636
58 26.210729
59 26.200236
60 26.183450
61 26.172573
62 26.171466
63 26.156016
64 26.120304
65 26.093193
66 26.089486
67 26.066799
68 26.062977
69 26.061761
70 26.061409
71 26.060749
72 26.030855
73 26.018926
74 26.014461
75 26.004770
76 25.977156
77 25.971221
78 25.852301
79 25.800863
80 25.773580
81 25.641347
82 25.639982
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #71 of 75
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #71 of 75
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.460 0.386 0.193 +22.63 4.19 0 1 31.36/ 31.36
2 2 0.932 0.221 0.063 +22.62 4.27 10 2 31.72/ 31.72
3 1 0.229 0.193 0.926 +22.57 4.36 7 1 32.14/ 32.14
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.629614 1
2 22.624976 2
3 22.574459 1
$$
SET #13 of 32 TRIAL #72 of 75
-----------------------------
Search Euler = 289.6 97.6 154.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5693
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0692 (4.72)
Highest Score (Z-score): 30.7172 (4.16)
Lowest Score (Z-score): -8.25475 (-4.09)
Finding symmetry equivalents...
Done
998 unique interpolated peaks in FTF
Storing points...
Done
998 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 95 sites over 67.5% of top
95 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.778 0.479 0.345 30.7250 4.16
2 0.384 0.966 0.367 29.3658 3.88
3 0.381 0.964 0.366 29.3450 3.87
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.724990
2 29.365785
3 29.345044
4 29.274412
5 28.630946
6 28.531506
7 28.504500
8 28.182577
9 28.070194
10 27.728595
11 27.700835
12 27.678010
13 27.666489
14 27.665627
15 27.637570
16 27.597363
17 27.595791
18 27.391626
19 27.366085
20 27.317494
21 27.296615
22 27.227026
23 27.216931
24 27.210535
25 27.160490
26 27.100722
27 27.034723
28 26.946757
29 26.897285
30 26.888474
31 26.609315
32 26.409978
33 26.399101
34 26.355820
35 26.319751
36 26.240122
37 26.236293
38 25.983490
39 25.982752
40 25.891370
41 25.876934
42 25.841559
43 25.806274
44 25.739476
45 25.736733
46 25.689205
47 25.661293
48 25.643356
49 25.605287
50 25.583577
51 25.583480
52 25.569272
53 25.539781
54 25.528038
55 25.467187
56 25.425087
57 25.414739
58 25.398397
59 25.391097
60 25.374394
61 25.361606
62 25.359135
63 25.327620
64 25.302850
65 25.114566
66 25.063169
67 24.869799
68 24.868772
69 24.855504
70 24.843513
71 24.831225
72 24.829579
73 24.828239
74 24.802026
75 24.789298
76 24.787479
77 24.784665
78 24.784336
79 24.776161
80 24.760632
81 24.723340
82 24.687175
83 24.686961
84 24.630999
85 24.618335
86 24.608275
87 24.539106
88 24.534144
89 24.529853
90 24.483879
91 24.460556
92 24.438976
93 24.426448
94 24.417868
95 24.401341
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #72 of 75
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #72 of 75
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.778 0.479 0.345 +21.57 4.16 0 1 30.72/ 30.72
2 4 0.695 0.318 0.080 +20.92 3.86 7 1 29.27/ 29.27
3 6 0.143 0.283 0.059 +20.23 3.70 13 2 28.53/ 28.53
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.570787 1
2 20.923653 1
3 20.226803 2
$$
SET #13 of 32 TRIAL #73 of 75
-----------------------------
Search Euler = 243.2 12.3 169.2, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1229
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5807 (4.62)
Highest Score (Z-score): 31.9433 (4.41)
Lowest Score (Z-score): -7.06715 (-4.04)
Finding symmetry equivalents...
Done
911 unique interpolated peaks in FTF
Storing points...
Done
911 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.872 0.130 0.123 32.0416 4.43
2 0.872 0.130 0.123 32.0096 4.42
3 0.836 0.525 0.058 29.8440 3.96
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.041601
2 32.009635
3 29.843998
4 29.813372
5 29.205823
6 29.195418
7 28.841669
8 28.832476
9 28.793278
10 28.488643
11 27.670819
12 27.594225
13 27.564649
14 27.423999
15 27.403667
16 27.357846
17 27.340714
18 27.243414
19 27.231034
20 27.152676
21 27.144779
22 27.128704
23 26.911264
24 26.892185
25 26.787414
26 26.730113
27 26.571232
28 26.564332
29 26.433104
30 26.427685
31 26.410086
32 26.388537
33 26.291058
34 26.289895
35 26.207031
36 26.178022
37 26.131407
38 26.086621
39 25.966175
40 25.822800
41 25.814035
42 25.799086
43 25.770621
44 25.753939
45 25.707325
46 25.704891
47 25.702295
48 25.670498
49 25.590375
50 25.577689
51 25.393607
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #73 of 75
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #73 of 75
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.872 0.130 0.123 +23.19 4.43 0 2 32.04/ 32.04
2 4 0.837 0.525 0.059 +19.77 3.95 9 2 29.81/ 29.84
3 12 0.597 0.779 0.844 +19.52 3.47 8 2 27.59/ 27.59
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.192769 2
2 19.771099 2
3 19.520731 2
$$
SET #13 of 32 TRIAL #74 of 75
-----------------------------
Search Euler = 256.9 70.4 334.3, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.43
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1475 (4.60)
Highest Score (Z-score): 34.1994 (5.02)
Lowest Score (Z-score): -9.28729 (-4.45)
Finding symmetry equivalents...
Done
915 unique interpolated peaks in FTF
Storing points...
Done
915 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.520 0.089 0.021 34.2857 5.03
2 0.519 0.089 0.021 34.2848 5.03
3 0.253 0.152 0.082 29.8424 4.07
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.285653
2 34.284780
3 29.842406
4 29.830107
5 29.121525
6 29.120681
7 28.565915
8 28.549784
9 28.023705
10 27.379661
11 27.310036
12 26.816741
13 26.794265
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #74 of 75
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #74 of 75
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.519 0.089 0.021 +25.15 5.03 0 2 34.28/ 34.29
2 3 0.253 0.152 0.082 +21.34 4.07 7 2 29.84/ 29.84
3 7 0.698 0.069 0.508 +20.94 3.79 14 2 28.57/ 28.57
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.154787 2
2 21.339329 2
3 20.941821 2
$$
SET #13 of 32 TRIAL #75 of 75
-----------------------------
Search Euler = 8.6 159.9 256.0, Ensemble = autoMR
ANNOTATION: RFZ=3.4 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 259.6 111.9 316.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 8.2238
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.137
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3128 (4.69)
Highest Score (Z-score): 31.5735 (4.32)
Lowest Score (Z-score): -9.90364 (-4.52)
Finding symmetry equivalents...
Done
910 unique interpolated peaks in FTF
Storing points...
Done
910 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.477 0.100 0.084 31.7104 4.35
2 0.474 0.097 0.083 31.6824 4.34
3 0.477 0.100 0.085 31.6614 4.34
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.710406
2 31.682432
3 31.661430
4 30.639765
5 29.795341
6 29.378862
7 29.040030
8 28.980932
9 28.735615
10 28.723763
11 28.416646
12 28.394021
13 27.886019
14 27.845972
15 27.843864
16 27.843608
17 27.836388
18 27.374252
19 27.360611
20 27.307830
21 27.307643
22 27.287680
23 27.133123
24 27.104319
25 26.986002
26 26.971507
27 26.960897
28 26.862077
29 26.846693
30 26.483128
31 26.476420
32 26.460313
33 26.437772
34 26.421149
35 26.191126
36 26.148753
37 26.047254
38 25.882849
39 25.851732
40 25.833402
41 25.827465
42 25.730380
43 25.704975
44 25.661943
45 25.661600
46 25.651933
47 25.537549
48 25.449296
49 25.315886
50 25.300223
51 25.294626
52 25.237632
53 25.237418
54 25.217448
55 25.205111
56 25.160288
57 25.127384
58 25.118424
59 25.093551
60 25.087924
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #13 of 32 TRIAL #75 of 75
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #13 of 32 TRIAL #75 of 75
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.477 0.100 0.085 +22.09 4.34 0 3 31.66/ 31.71
2 4 0.505 0.129 0.096 +21.80 4.12 1 2 30.64/ 30.64
3 9 0.916 0.833 0.414 +20.25 3.71 14 2 28.74/ 28.74
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.093899 3
2 21.804170 2
3 20.249679 2
$$
------------------------------
TRANSLATION FUNCTION #14 OF 32
------------------------------
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Set #14: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
This TF set has 48 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 276.4 112.6 149.9 autoMR
2 272.3 113.4 140.5 autoMR
3 91.9 110.2 136.6 autoMR
4 267.4 74.6 315.5 autoMR
5 272.3 79.7 138.5 autoMR
6 90.8 112.6 141.7 autoMR
7 90.9 107.3 140.7 autoMR
8 272.5 83.6 133.1 autoMR
9 275.2 74.5 129.5 autoMR
10 269.9 71.6 319.6 autoMR
11 100.4 66.8 131.8 autoMR
12 280.4 97.0 146.9 autoMR
13 273.3 88.9 142.0 autoMR
14 99.2 72.4 132.3 autoMR
15 89.0 67.2 321.7 autoMR
16 275.0 91.9 137.8 autoMR
17 260.8 111.9 318.6 autoMR
18 202.1 172.1 256.5 autoMR
19 271.3 112.3 150.4 autoMR
20 273.0 114.5 130.3 autoMR
21 95.0 115.3 146.2 autoMR
22 87.3 80.5 137.5 autoMR
23 275.7 92.4 145.2 autoMR
24 93.9 112.4 150.1 autoMR
25 268.2 66.7 321.1 autoMR
26 93.9 69.4 316.4 autoMR
27 272.9 68.3 129.7 autoMR
28 89.5 73.6 138.8 autoMR
29 97.8 63.4 136.4 autoMR
30 82.8 32.2 142.7 autoMR
31 91.7 61.9 322.9 autoMR
32 94.5 64.6 126.5 autoMR
33 291.4 10.5 120.2 autoMR
34 55.6 115.3 332.2 autoMR
35 60.4 114.7 331.2 autoMR
36 92.7 113.1 132.4 autoMR
37 271.0 16.2 137.9 autoMR
38 61.3 109.5 332.1 autoMR
39 58.8 106.4 336.1 autoMR
40 12.8 164.8 263.0 autoMR
41 203.3 171.5 263.0 autoMR
42 292.9 6.5 115.0 autoMR
43 92.1 28.0 137.0 autoMR
44 252.1 7.5 154.0 autoMR
45 199.7 172.7 248.8 autoMR
46 90.0 144.1 318.0 autoMR
47 279.5 9.2 119.3 autoMR
48 86.0 73.9 322.8 autoMR
SET #14 of 32 TRIAL #1 of 48
----------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9045
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8334 (4.71)
Highest Score (Z-score): 36.7799 (4.66)
Lowest Score (Z-score): -7.38737 (-4.72)
Finding symmetry equivalents...
Done
1177 unique interpolated peaks in FTF
Storing points...
Done
1177 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.406 0.942 0.056 36.8695 4.68
2 0.408 0.944 0.056 36.8162 4.67
3 0.393 0.927 0.054 36.1339 4.52
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.869501
2 36.816219
3 36.133894
4 33.945789
5 33.909829
6 33.758626
7 33.702976
8 33.615983
9 33.603616
10 33.419717
11 33.109921
12 33.108404
13 33.093413
14 33.033826
15 32.627165
16 32.590738
17 32.493288
18 32.431543
19 32.125486
20 31.477248
21 31.442939
22 31.363101
23 31.185061
24 31.148660
25 31.114133
26 30.793589
27 30.745422
28 30.710883
29 30.515037
30 30.464771
31 30.458387
32 30.435420
33 30.400799
34 30.355476
35 30.235752
36 30.143839
37 30.080509
38 29.897262
39 29.886333
40 29.884305
41 29.843408
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #1 of 48
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #1 of 48
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.406 0.942 0.056 +27.69 4.68 0 3 36.87/ 36.87
2 6 0.114 0.375 0.058 +26.13 4.02 10 1 33.76/ 33.76
3 4 0.722 0.304 0.800 +25.55 4.06 11 2 33.95/ 33.95
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.688617 3
2 26.126024 1
3 25.549039 2
$$
SET #14 of 32 TRIAL #2 of 48
----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3125
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.2824 (4.65)
Highest Score (Z-score): 40.396 (5.40)
Lowest Score (Z-score): -5.4231 (-4.45)
Finding symmetry equivalents...
Done
1151 unique interpolated peaks in FTF
Storing points...
Done
1151 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.409 0.933 0.044 40.5427 5.43
2 0.407 0.931 0.043 40.5415 5.43
3 0.419 0.947 0.051 39.8012 5.27
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.542661
2 40.541493
3 39.801161
4 39.435855
5 35.718347
6 35.204304
7 35.179451
8 34.880281
9 33.619294
10 33.490358
11 33.451296
12 33.320173
13 33.245776
14 33.214624
15 33.113225
16 33.056779
17 33.047550
18 32.951254
19 32.688005
20 32.581452
21 32.533908
22 32.445807
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #2 of 48
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #2 of 48
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.407 0.931 0.043 +30.31 5.43 0 4 40.54/ 40.54
2 5 0.377 0.456 0.028 +27.53 4.39 10 1 35.72/ 35.72
3 8 0.115 0.381 0.056 +27.08 4.21 10 1 34.88/ 34.88
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 30.306877 4
2 27.529442 1
3 27.080818 1
$$
SET #14 of 32 TRIAL #3 of 48
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4152
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5938 (5.14)
Highest Score (Z-score): 34.6794 (4.10)
Lowest Score (Z-score): -12.2779 (-5.03)
Finding symmetry equivalents...
Done
931 unique interpolated peaks in FTF
Storing points...
Done
931 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.885 0.194 0.880 34.7759 4.12
2 0.884 0.193 0.880 34.7594 4.11
3 0.160 0.820 0.482 34.7530 4.11
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.775909
2 34.759443
3 34.752965
4 34.124333
5 34.107964
6 33.836687
7 33.585798
8 33.384866
9 33.361903
10 33.243049
11 33.180200
12 32.384576
13 32.336786
14 32.247369
15 32.155127
16 31.899036
17 31.897592
18 31.888728
19 31.708689
20 31.690165
21 31.504728
22 31.483554
23 31.373388
24 31.304361
25 31.210432
26 30.919282
27 30.821145
28 30.613536
29 30.607177
30 30.599790
31 30.494019
32 30.435897
33 30.334450
34 30.234614
35 30.233181
36 30.067578
37 30.020826
38 30.016843
39 29.999684
40 29.889979
41 29.707240
42 29.673242
43 29.656366
44 29.648862
45 29.521424
46 29.322912
47 29.271154
48 29.250143
49 29.128581
50 28.956783
51 28.908610
52 28.839776
53 28.772485
54 28.755504
55 28.674556
56 28.635054
57 28.602414
58 28.595837
59 28.540348
60 28.539260
61 28.523606
62 28.479624
63 28.392543
64 28.390132
65 28.388898
66 28.387804
67 28.123969
68 28.123023
69 28.102637
70 28.035267
71 28.009068
72 27.994570
73 27.994481
74 27.993881
75 27.983909
76 27.983691
77 27.976292
78 27.973923
79 27.968981
80 27.959280
81 27.944902
82 27.941648
83 27.894113
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #3 of 48
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #3 of 48
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.160 0.820 0.482 +25.22 4.11 0 1 34.75/ 34.75
2 2 0.884 0.193 0.880 +23.75 4.11 15 3 34.76/ 34.78
3 8 0.653 0.577 0.529 +23.57 3.85 10 2 33.38/ 33.38
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.222624 1
2 23.749581 3
3 23.571980 2
$$
SET #14 of 32 TRIAL #4 of 48
----------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1185
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3677 (5.09)
Highest Score (Z-score): 36.7834 (4.60)
Lowest Score (Z-score): -9.09843 (-4.42)
Finding symmetry equivalents...
Done
1087 unique interpolated peaks in FTF
Storing points...
Done
1087 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.233 0.950 0.555 36.9472 4.64
2 0.233 0.950 0.555 36.9306 4.63
3 0.964 0.948 0.570 36.3137 4.51
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.947207
2 36.930620
3 36.313662
4 33.572262
5 33.558154
6 33.332233
7 32.994651
8 32.629850
9 32.484841
10 32.482001
11 32.340847
12 32.301392
13 32.277356
14 31.320477
15 30.815781
16 30.659911
17 30.609501
18 30.581940
19 30.380244
20 29.976609
21 29.970303
22 29.891335
23 29.874055
24 29.838359
25 29.449720
26 29.386783
27 29.370777
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #4 of 48
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #4 of 48
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.233 0.950 0.555 +25.88 4.63 0 2 36.93/ 36.95
2 3 0.964 0.948 0.570 +24.31 4.51 6 1 36.31/ 36.31
3 4 0.033 0.470 0.051 +23.45 3.97 14 2 33.57/ 33.57
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.875425 2
2 24.312238 1
3 23.447360 2
$$
SET #14 of 32 TRIAL #5 of 48
----------------------------
Search Euler = 272.3 79.7 138.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5389
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.78 (4.71)
Highest Score (Z-score): 35.2638 (4.56)
Lowest Score (Z-score): -6.82726 (-4.38)
Finding symmetry equivalents...
Done
1115 unique interpolated peaks in FTF
Storing points...
Done
1115 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.408 0.959 0.005 35.3554 4.58
2 0.417 0.964 0.013 34.7900 4.46
3 0.996 0.064 0.474 33.7818 4.25
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.355429
2 34.790040
3 33.781812
4 33.768188
5 32.747161
6 32.266959
7 32.052261
8 32.048593
9 31.757072
10 31.716152
11 31.472103
12 31.403248
13 31.401420
14 31.395303
15 31.292386
16 31.218664
17 31.197667
18 31.018119
19 30.947308
20 30.921952
21 30.820852
22 30.813145
23 30.490932
24 30.465619
25 30.446823
26 30.396946
27 30.392473
28 30.294402
29 30.098373
30 30.082175
31 29.984525
32 29.969133
33 29.930582
34 29.888499
35 29.862205
36 29.852550
37 29.839227
38 29.834221
39 29.801616
40 29.681877
41 29.676537
42 29.606923
43 29.553613
44 29.533578
45 29.525098
46 29.515840
47 29.332995
48 29.307099
49 29.300677
50 29.222083
51 29.211497
52 29.184906
53 29.085920
54 29.084857
55 29.025070
56 28.898210
57 28.850517
58 28.754673
59 28.728753
60 28.544521
61 28.522182
62 28.443078
63 28.429420
64 28.422998
65 28.345903
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #5 of 48
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #5 of 48
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.408 0.959 0.005 +25.93 4.58 0 2 35.36/ 35.36
2 5 0.475 0.563 0.979 +24.59 4.03 9 1 32.75/ 32.75
3 4 0.995 0.063 0.474 +24.47 4.24 16 2 33.77/ 33.78
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.926678 2
2 24.587701 1
3 24.467952 2
$$
SET #14 of 32 TRIAL #6 of 48
----------------------------
Search Euler = 90.8 112.6 141.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8074
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2147 (5.03)
Highest Score (Z-score): 36.7842 (4.69)
Lowest Score (Z-score): -8.55993 (-4.33)
Finding symmetry equivalents...
Done
933 unique interpolated peaks in FTF
Storing points...
Done
933 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.878 0.192 0.879 36.8897 4.71
2 0.878 0.192 0.879 36.8783 4.71
3 0.158 0.823 0.483 33.5333 4.04
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.889688
2 36.878335
3 33.533324
4 33.253453
5 32.494025
6 32.465565
7 32.129685
8 31.959784
9 31.654229
10 31.604155
11 31.493356
12 31.414738
13 31.354412
14 31.309273
15 31.251653
16 31.202492
17 30.944169
18 30.831568
19 30.405043
20 30.394279
21 30.388903
22 30.162725
23 30.107793
24 30.040772
25 30.015922
26 29.915460
27 29.896056
28 29.882528
29 29.880758
30 29.879874
31 29.876757
32 29.808926
33 29.783914
34 29.769865
35 29.728178
36 29.724156
37 29.710817
38 29.698679
39 29.693207
40 29.684737
41 29.645178
42 29.624531
43 29.581198
44 29.430084
45 29.251950
46 29.233630
47 29.205618
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #6 of 48
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #6 of 48
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.878 0.192 0.879 +26.34 4.71 0 2 36.88/ 36.89
2 3 0.158 0.823 0.483 +24.86 4.04 15 1 33.53/ 33.53
3 4 0.427 0.718 0.811 +23.48 3.99 9 1 33.25/ 33.25
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.342338 2
2 24.860887 1
3 23.475931 1
$$
SET #14 of 32 TRIAL #7 of 48
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1472
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2208 (5.05)
Highest Score (Z-score): 36.1345 (4.53)
Lowest Score (Z-score): -12.2819 (-5.05)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.877 0.191 0.877 36.2314 4.55
2 0.876 0.190 0.876 36.2207 4.55
3 0.888 0.202 0.883 35.5547 4.42
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.231359
2 36.220747
3 35.554710
4 33.513807
5 32.738033
6 32.527873
7 32.510783
8 32.067704
9 31.598647
10 31.582837
11 31.496218
12 31.427265
13 31.403322
14 31.359808
15 31.144016
16 31.003906
17 30.971935
18 30.956574
19 30.705332
20 30.684027
21 30.666764
22 30.640352
23 30.630887
24 30.493332
25 30.471405
26 30.451460
27 30.437819
28 30.411134
29 30.345424
30 30.328442
31 30.297968
32 30.242826
33 30.226249
34 30.197594
35 30.110310
36 30.095046
37 30.088814
38 30.070229
39 29.982450
40 29.968729
41 29.955336
42 29.864955
43 29.853335
44 29.460065
45 29.432083
46 29.285086
47 29.272437
48 29.232481
49 29.207848
50 29.104723
51 29.067406
52 29.036155
53 28.981425
54 28.886211
55 28.853940
56 28.827161
57 28.800271
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #7 of 48
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #7 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.876 0.190 0.876 +25.57 4.55 0 3 36.22/ 36.23
2 4 0.159 0.826 0.483 +24.75 4.01 15 1 33.51/ 33.51
3 5 0.429 0.721 0.813 +22.43 3.86 9 1 32.74/ 32.74
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.571103 3
2 24.752578 1
3 22.434334 1
$$
SET #14 of 32 TRIAL #8 of 48
----------------------------
Search Euler = 272.5 83.6 133.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5374
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7619 (4.74)
Highest Score (Z-score): 35.2309 (4.53)
Lowest Score (Z-score): -5.72234 (-4.11)
Finding symmetry equivalents...
Done
1059 unique interpolated peaks in FTF
Storing points...
Done
1059 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.405 0.956 0.002 35.2758 4.54
2 0.414 0.955 0.012 34.7961 4.44
3 0.426 0.945 0.034 34.0344 4.28
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.275754
2 34.796146
3 34.034433
4 33.955544
5 33.197799
6 33.005847
7 32.308118
8 32.227971
9 32.068758
10 31.646312
11 31.642945
12 30.542210
13 30.501584
14 30.369943
15 30.359642
16 30.351798
17 30.346907
18 30.338078
19 30.293902
20 30.089886
21 29.953378
22 29.950439
23 29.637220
24 29.620237
25 29.578116
26 29.535032
27 29.530395
28 29.518372
29 29.513774
30 29.408865
31 29.387020
32 29.355434
33 29.157766
34 29.156567
35 29.154761
36 29.094226
37 29.031025
38 28.994398
39 28.929978
40 28.852660
41 28.846410
42 28.659146
43 28.642950
44 28.626557
45 28.584064
46 28.573777
47 28.555842
48 28.484244
49 28.361687
50 28.331369
51 28.312639
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #8 of 48
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #8 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.405 0.956 0.002 +25.49 4.54 0 2 35.28/ 35.28
2 4 0.429 0.944 0.039 +23.97 4.26 1 2 33.96/ 34.03
3 6 0.991 0.058 0.465 +23.36 4.06 16 1 33.01/ 33.01
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.485131 2
2 23.965789 2
3 23.362826 1
$$
SET #14 of 32 TRIAL #9 of 48
----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7159
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0225 (4.67)
Highest Score (Z-score): 33.527 (4.18)
Lowest Score (Z-score): -6.40772 (-4.38)
Finding symmetry equivalents...
Done
992 unique interpolated peaks in FTF
Storing points...
Done
992 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.409 0.944 0.968 33.6134 4.20
2 0.405 0.999 0.106 33.2030 4.11
3 0.405 0.998 0.105 33.1931 4.11
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.613378
2 33.202968
3 33.193135
4 33.189260
5 33.187024
6 32.475281
7 32.395581
8 32.341462
9 32.138529
10 32.137487
11 32.094995
12 32.017458
13 31.985713
14 31.943235
15 31.568751
16 31.563878
17 31.361015
18 31.322295
19 31.031524
20 30.845894
21 30.802567
22 30.686001
23 30.582441
24 30.581247
25 30.375213
26 30.351521
27 30.334108
28 30.035669
29 29.873742
30 29.682760
31 29.663621
32 29.654274
33 29.629929
34 29.603581
35 29.540159
36 29.494077
37 29.450562
38 29.368666
39 29.366989
40 29.321275
41 29.244798
42 29.225586
43 29.194800
44 29.180175
45 28.883831
46 28.866612
47 28.855811
48 28.836724
49 28.769080
50 28.768021
51 28.714575
52 28.686785
53 28.560772
54 28.457665
55 28.436214
56 28.424496
57 28.409892
58 28.298187
59 28.297988
60 28.253451
61 28.227092
62 28.135785
63 28.121050
64 28.119533
65 28.119016
66 28.092540
67 28.019520
68 27.850141
69 27.834256
70 27.752439
71 27.731618
72 27.653179
73 27.648624
74 27.633347
75 27.590098
76 27.514139
77 27.458036
78 27.452451
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #9 of 48
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #9 of 48
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.409 0.944 0.968 +24.35 4.20 0 1 33.61/ 33.61
2 18 0.717 0.467 0.967 +23.49 3.71 10 2 31.32/ 31.36
3 3 0.405 0.998 0.105 +23.45 4.11 4 2 33.19/ 33.20
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.348672 1
2 23.494156 2
3 23.448984 2
$$
SET #14 of 32 TRIAL #10 of 48
-----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.203
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8232 (5.14)
Highest Score (Z-score): 35.4196 (4.39)
Lowest Score (Z-score): -8.89681 (-4.22)
Finding symmetry equivalents...
Done
1045 unique interpolated peaks in FTF
Storing points...
Done
1045 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.232 0.952 0.559 35.4533 4.40
2 0.233 0.953 0.559 35.4357 4.40
3 0.955 0.950 0.569 35.1200 4.33
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.453349
2 35.435698
3 35.120000
4 32.708296
5 32.702260
6 32.584981
7 32.580395
8 32.140097
9 31.910415
10 31.474050
11 30.917414
12 30.892901
13 30.787434
14 30.684726
15 30.636248
16 30.332951
17 30.274324
18 30.251853
19 30.239470
20 30.217314
21 30.111549
22 29.996815
23 29.996276
24 29.897500
25 29.831740
26 29.827056
27 29.825814
28 29.694323
29 29.482982
30 29.480692
31 29.328683
32 29.318867
33 29.061430
34 28.783054
35 28.553325
36 28.499759
37 28.475330
38 28.457006
39 28.446590
40 28.432361
41 28.426985
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #10 of 48
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #10 of 48
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.233 0.953 0.559 +24.30 4.40 0 2 35.44/ 35.45
2 3 0.955 0.950 0.569 +22.74 4.33 6 1 35.12/ 35.12
3 5 0.821 0.362 0.788 +21.81 3.86 11 2 32.70/ 32.71
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.304850 2
2 22.735830 1
3 21.808666 2
$$
SET #14 of 32 TRIAL #11 of 48
-----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7792
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1973 (4.65)
Highest Score (Z-score): 34.8178 (4.43)
Lowest Score (Z-score): -6.39494 (-4.42)
Finding symmetry equivalents...
Done
1132 unique interpolated peaks in FTF
Storing points...
Done
1132 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.003 0.430 0.943 34.9869 4.47
2 0.002 0.429 0.942 34.9712 4.46
3 0.231 0.875 0.908 34.0953 4.28
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.986860
2 34.971184
3 34.095253
4 34.082591
5 34.072065
6 33.598617
7 33.272376
8 33.250729
9 32.753727
10 32.737102
11 32.085826
12 31.907047
13 31.859340
14 31.201626
15 31.159286
16 30.824438
17 30.803042
18 30.431297
19 30.428380
20 30.343325
21 30.227628
22 30.221922
23 30.139452
24 30.136951
25 30.134665
26 29.950239
27 29.716933
28 29.708247
29 29.679920
30 29.655314
31 29.390986
32 29.377550
33 29.335952
34 28.993962
35 28.862871
36 28.861354
37 28.852940
38 28.851853
39 28.798501
40 28.796923
41 28.787562
42 28.767989
43 28.727455
44 28.703508
45 28.675226
46 28.632249
47 28.628700
48 28.613091
49 28.564596
50 28.561746
51 28.521768
52 28.512513
53 28.470518
54 28.464677
55 28.450451
56 28.449991
57 28.404068
58 28.382622
59 28.354479
60 28.323773
61 28.296942
62 28.277568
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #11 of 48
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #11 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.003 0.430 0.943 +25.53 4.47 0 3 34.99/ 34.99
2 5 0.231 0.875 0.908 +24.27 4.27 8 2 34.07/ 34.10
3 6 0.225 0.083 0.112 +24.25 4.17 12 1 33.60/ 33.60
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.528760 3
2 24.265435 2
3 24.253016 1
$$
SET #14 of 32 TRIAL #12 of 48
-----------------------------
Search Euler = 280.4 97.0 146.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1983
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3254 (4.73)
Highest Score (Z-score): 36.3174 (4.86)
Lowest Score (Z-score): -6.60304 (-4.21)
Finding symmetry equivalents...
Done
1124 unique interpolated peaks in FTF
Storing points...
Done
1124 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.422 0.973 0.042 36.4255 4.88
2 0.423 0.974 0.042 36.4198 4.88
3 0.435 0.010 0.573 32.9569 4.15
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.425459
2 36.419820
3 32.956891
4 31.400489
5 31.360323
6 30.905443
7 30.876231
8 30.134405
9 30.104597
10 29.843370
11 29.668354
12 29.656293
13 29.164533
14 29.081302
15 29.024385
16 29.018200
17 28.937831
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #12 of 48
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #12 of 48
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.423 0.974 0.042 +26.73 4.88 0 2 36.42/ 36.43
2 3 0.435 0.010 0.573 +23.00 4.15 13 1 32.96/ 32.96
3 5 0.415 0.278 0.061 +23.00 3.81 6 2 31.36/ 31.40
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.732703 2
2 23.001421 1
3 23.000062 2
$$
SET #14 of 32 TRIAL #13 of 48
-----------------------------
Search Euler = 273.3 88.9 142.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2736
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2495 (4.75)
Highest Score (Z-score): 38.1611 (5.25)
Lowest Score (Z-score): -8.92468 (-4.67)
Finding symmetry equivalents...
Done
1193 unique interpolated peaks in FTF
Storing points...
Done
1193 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 12 sites over 67.5% of top
12 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.415 0.967 0.019 38.4752 5.31
2 0.415 0.968 0.020 38.4723 5.31
3 0.392 0.387 0.852 33.5611 4.28
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.475238
2 38.472255
3 33.561085
4 32.652524
5 31.909750
6 31.886941
7 31.578167
8 31.568661
9 31.156649
10 30.768023
11 30.750268
12 30.701831
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #13 of 48
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #13 of 48
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.415 0.968 0.020 +28.73 5.31 0 2 38.47/ 38.48
2 3 0.392 0.387 0.852 +23.90 4.28 11 1 33.56/ 33.56
3 4 0.996 0.069 0.474 +23.29 4.09 15 1 32.65/ 32.65
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.731891 2
2 23.895911 1
3 23.286904 1
$$
SET #14 of 32 TRIAL #14 of 48
-----------------------------
Search Euler = 99.2 72.4 132.3, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0545
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9257 (4.60)
Highest Score (Z-score): 33.8828 (4.33)
Lowest Score (Z-score): -6.42239 (-4.42)
Finding symmetry equivalents...
Done
1057 unique interpolated peaks in FTF
Storing points...
Done
1057 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.224 0.855 0.908 34.0082 4.36
2 0.902 0.136 0.111 33.8960 4.34
3 0.214 0.847 0.904 33.7433 4.30
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.008227
2 33.895965
3 33.743264
4 33.053200
5 32.992399
6 32.979808
7 32.486653
8 31.983253
9 31.588346
10 31.573354
11 31.147486
12 31.052255
13 31.036634
14 30.982874
15 30.948707
16 30.945570
17 30.903102
18 30.561244
19 30.551072
20 30.194613
21 30.177022
22 29.830709
23 29.789797
24 29.531564
25 29.515986
26 29.218527
27 29.217213
28 29.196073
29 29.064507
30 29.059714
31 28.928509
32 28.919840
33 28.919210
34 28.901435
35 28.846620
36 28.814954
37 28.703069
38 28.667536
39 28.652827
40 28.650648
41 28.560393
42 28.528674
43 28.476608
44 28.234627
45 28.182651
46 28.176022
47 28.141685
48 28.110783
49 28.110392
50 28.035401
51 28.020220
52 28.013246
53 27.821796
54 27.795022
55 27.794380
56 27.646643
57 27.595741
58 27.589988
59 27.587956
60 27.580688
61 27.578404
62 27.575590
63 27.567328
64 27.499460
65 27.492806
66 27.487104
67 27.483381
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #14 of 48
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #14 of 48
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.224 0.855 0.908 +24.43 4.36 0 2 34.01/ 34.01
2 2 0.902 0.136 0.111 +24.20 4.34 12 1 33.90/ 33.90
3 10 0.515 0.430 0.963 +23.54 3.83 10 2 31.57/ 31.59
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.433084 2
2 24.197662 1
3 23.541528 2
$$
SET #14 of 32 TRIAL #15 of 48
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1978
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9167 (4.78)
Highest Score (Z-score): 37.5173 (5.15)
Lowest Score (Z-score): -6.89139 (-4.15)
Finding symmetry equivalents...
Done
988 unique interpolated peaks in FTF
Storing points...
Done
988 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.604 0.061 0.040 37.6015 5.17
2 0.603 0.060 0.039 37.5794 5.16
3 0.655 0.393 0.079 37.0281 5.05
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.601474
2 37.579397
3 37.028123
4 36.999643
5 33.338671
6 33.310092
7 32.200789
8 31.812435
9 30.727015
10 30.226235
11 30.206952
12 29.772344
13 29.748424
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #15 of 48
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #15 of 48
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.656 0.393 0.080 +28.43 5.04 0 2 37.00/ 37.03
2 1 0.604 0.061 0.040 +27.40 5.17 6 2 37.60/ 37.60
3 5 0.090 0.309 0.178 +24.05 4.27 10 3 33.34/ 33.34
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.430694 2
2 27.398227 2
3 24.051533 3
$$
SET #14 of 32 TRIAL #16 of 48
-----------------------------
Search Euler = 275.0 91.9 137.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2153
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0202 (4.71)
Highest Score (Z-score): 39.0314 (5.52)
Lowest Score (Z-score): -6.75887 (-4.20)
Finding symmetry equivalents...
Done
1173 unique interpolated peaks in FTF
Storing points...
Done
1173 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 4 sites over 67.5% of top
4 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.415 0.964 0.021 39.2692 5.57
2 0.431 0.963 0.038 37.8242 5.26
3 0.146 0.972 0.569 31.5055 3.92
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.269227
2 37.824221
3 31.505462
4 31.433570
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #16 of 48
0% 100%
|==| DONE
Top 4 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #16 of 48
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 3 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.415 0.964 0.021 +29.19 5.57 0 1 39.27/ 39.27
2 2 0.431 0.963 0.038 +27.76 5.26 1 1 37.82/ 37.82
3 4 0.146 0.971 0.569 +21.19 3.91 13 2 31.43/ 31.51
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.192233 1
2 27.760833 1
3 21.186423 2
$$
SET #14 of 32 TRIAL #17 of 48
-----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4986
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5628 (4.60)
Highest Score (Z-score): 33.817 (4.41)
Lowest Score (Z-score): -4.07923 (-3.84)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.536 0.619 0.807 33.9267 4.43
2 0.538 0.620 0.808 33.9126 4.43
3 0.525 0.609 0.802 33.5363 4.35
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.926677
2 33.912592
3 33.536252
4 32.302144
5 32.208961
6 32.189519
7 31.402066
8 31.401412
9 31.163372
10 31.111605
11 31.055385
12 30.802085
13 30.792975
14 30.649768
15 30.642566
16 30.419885
17 30.419231
18 30.411211
19 30.337339
20 30.323901
21 30.253866
22 30.242501
23 29.837781
24 29.723721
25 29.722872
26 29.673899
27 29.654586
28 29.310465
29 29.293734
30 29.057529
31 28.906874
32 28.863844
33 28.806537
34 28.772489
35 28.669631
36 28.655784
37 28.369415
38 28.342323
39 28.339556
40 28.339211
41 28.276281
42 28.258557
43 28.208676
44 28.205918
45 28.087176
46 28.069071
47 28.018726
48 27.995162
49 27.974066
50 27.961096
51 27.948122
52 27.782534
53 27.710410
54 27.694702
55 27.580324
56 27.507276
57 27.495902
58 27.402556
59 27.392392
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #17 of 48
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #17 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.536 0.619 0.807 +25.27 4.43 0 3 33.93/ 33.93
2 4 0.250 0.617 0.771 +23.24 4.08 6 1 32.30/ 32.30
3 7 0.741 0.403 0.098 +22.73 3.88 11 4 31.40/ 31.40
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.269899 3
2 23.237525 1
3 22.730072 4
$$
SET #14 of 32 TRIAL #18 of 48
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0922
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0352 (4.72)
Highest Score (Z-score): 32.0182 (4.02)
Lowest Score (Z-score): -7.69588 (-4.39)
Finding symmetry equivalents...
Done
943 unique interpolated peaks in FTF
Storing points...
Done
943 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 104 sites over 67.5% of top
104 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.112 0.391 0.880 32.0913 4.04
2 0.112 0.391 0.879 32.0684 4.03
3 0.342 0.057 0.553 31.1169 3.83
#SITES = 104: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.091277
2 32.068382
3 31.116877
4 31.114203
5 30.700931
6 30.665433
7 30.623213
8 30.621610
9 30.614414
10 30.333257
11 30.287844
12 30.224742
13 30.215611
14 30.210321
15 30.207151
16 29.876293
17 29.364648
18 29.340947
19 29.117698
20 29.033713
21 28.993379
22 28.941799
23 28.895280
24 28.869315
25 28.862200
26 28.818609
27 28.797274
28 28.763707
29 28.743326
30 28.619268
31 28.613677
32 28.587118
33 28.542457
34 28.213133
35 28.047708
36 28.038235
37 28.013809
38 27.980982
39 27.953743
40 27.937803
41 27.932418
42 27.925307
43 27.916999
44 27.916830
45 27.899316
46 27.876320
47 27.469620
48 27.414409
49 27.393464
50 27.354814
51 27.332552
52 27.303720
53 27.261537
54 27.219398
55 27.198170
56 27.187632
57 27.172062
58 27.152889
59 27.135843
60 27.082289
61 27.071368
62 27.047814
63 27.042689
64 27.021552
65 26.998631
66 26.785267
67 26.753095
68 26.729556
69 26.520466
70 26.520214
71 26.518726
72 26.510656
73 26.492748
74 26.446626
75 26.358382
76 26.343995
77 26.320602
78 26.311683
79 26.278139
80 26.275813
81 26.268560
82 26.238935
83 26.215968
84 26.202823
85 26.189360
86 26.161819
87 26.159217
88 26.100624
89 26.058146
90 26.050153
91 26.049404
92 26.033717
93 26.014024
94 25.993413
95 25.974418
96 25.971744
97 25.968001
98 25.935060
99 25.918336
100 25.917086
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #18 of 48
0% 100%
|==| DONE
Top 104 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #18 of 48
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 62 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.112 0.391 0.880 +23.03 4.04 0 2 32.09/ 32.09
2 3 0.342 0.057 0.553 +21.41 3.83 13 2 31.12/ 31.12
3 7 0.375 0.023 0.002 +20.91 3.73 11 4 30.62/ 30.62
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.028791 2
2 21.411919 2
3 20.911385 4
$$
SET #14 of 32 TRIAL #19 of 48
-----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5724
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0776 (4.80)
Highest Score (Z-score): 32.5202 (4.26)
Lowest Score (Z-score): -11.3153 (-4.87)
Finding symmetry equivalents...
Done
1120 unique interpolated peaks in FTF
Storing points...
Done
1120 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.395 0.926 0.051 32.6613 4.29
2 0.392 0.923 0.050 32.5817 4.27
3 0.396 0.927 0.051 32.5753 4.27
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.661334
2 32.581693
3 32.575272
4 32.313966
5 32.268769
6 31.611998
7 31.608608
8 31.048407
9 30.739696
10 30.691812
11 30.691457
12 30.679115
13 30.652708
14 30.011259
15 29.961842
16 29.616051
17 29.255150
18 28.737519
19 28.710600
20 28.593937
21 28.287377
22 28.249255
23 28.189630
24 28.166285
25 28.040887
26 27.935033
27 27.858435
28 27.841440
29 27.743642
30 27.737472
31 27.729473
32 27.706282
33 27.605454
34 27.589377
35 27.586675
36 27.461719
37 27.457846
38 27.439254
39 27.359972
40 27.213564
41 27.203907
42 26.970065
43 26.955387
44 26.569283
45 26.562657
46 26.556713
47 26.548705
48 26.545366
49 26.512464
50 26.504951
51 26.303434
52 26.283684
53 26.248493
54 26.136691
55 26.123150
56 26.114318
57 26.091128
58 26.029427
59 26.027099
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #19 of 48
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #19 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.702 0.458 0.906 +23.70 4.22 0 2 32.31/ 32.31
2 2 0.392 0.923 0.050 +23.46 4.27 12 3 32.58/ 32.66
3 15 0.115 0.376 0.057 +22.62 3.73 10 1 29.96/ 29.96
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.695545 2
2 23.464871 3
3 22.616890 1
$$
SET #14 of 32 TRIAL #20 of 48
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3879
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9854 (4.75)
Highest Score (Z-score): 40.054 (5.70)
Lowest Score (Z-score): -9.34546 (-4.70)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 10 sites over 67.5% of top
10 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.427 0.950 0.049 40.1073 5.71
2 0.430 0.952 0.051 40.0963 5.71
3 0.413 0.937 0.040 39.5182 5.59
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.107290
2 40.096265
3 39.518169
4 33.960010
5 33.631988
6 32.640845
7 32.629567
8 32.317676
9 31.394002
10 31.375773
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #20 of 48
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #20 of 48
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.430 0.952 0.051 +28.76 5.71 0 3 40.10/ 40.11
2 4 0.370 0.441 0.027 +25.05 4.42 10 1 33.96/ 33.96
3 5 0.926 0.185 0.091 +24.32 4.35 9 1 33.63/ 33.63
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.764074 3
2 25.050772 1
3 24.317343 1
$$
SET #14 of 32 TRIAL #21 of 48
-----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5329
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8993 (5.00)
Highest Score (Z-score): 35.1048 (4.64)
Lowest Score (Z-score): -11.8874 (-4.75)
Finding symmetry equivalents...
Done
956 unique interpolated peaks in FTF
Storing points...
Done
956 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.874 0.193 0.881 35.4018 4.70
2 0.877 0.758 0.110 31.3187 3.88
3 0.159 0.821 0.486 31.1496 3.85
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.401755
2 31.318684
3 31.149615
4 30.953353
5 30.953191
6 30.928540
7 29.550798
8 29.520945
9 29.226446
10 29.189068
11 29.094738
12 29.083852
13 28.987653
14 28.978856
15 28.829932
16 28.764962
17 28.665383
18 28.626177
19 28.524821
20 28.520393
21 28.409731
22 28.337144
23 28.194368
24 28.188430
25 28.183609
26 27.906530
27 27.834862
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #21 of 48
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #21 of 48
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.874 0.193 0.881 +25.41 4.70 0 1 35.40/ 35.40
2 2 0.877 0.758 0.110 +22.62 3.88 12 2 31.32/ 31.32
3 3 0.159 0.821 0.486 +22.55 3.85 15 1 31.15/ 31.15
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.409994 1
2 22.618087 2
3 22.546374 1
$$
SET #14 of 32 TRIAL #22 of 48
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2147
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6673 (4.74)
Highest Score (Z-score): 34.6191 (4.63)
Lowest Score (Z-score): -8.7102 (-4.51)
Finding symmetry equivalents...
Done
960 unique interpolated peaks in FTF
Storing points...
Done
960 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.470 0.971 0.947 34.6403 4.63
2 0.461 0.960 0.938 34.2421 4.55
3 0.927 0.185 0.118 33.6864 4.43
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.640316
2 34.242096
3 33.686382
4 33.683146
5 33.621522
6 31.360119
7 31.349938
8 30.873435
9 30.566233
10 30.111291
11 29.859816
12 29.634483
13 29.629786
14 29.629559
15 29.625010
16 29.305372
17 29.258675
18 29.059029
19 29.027636
20 28.761012
21 28.714554
22 28.383395
23 28.189431
24 28.148835
25 28.106208
26 28.013981
27 27.933820
28 27.729085
29 27.700587
30 27.676778
31 27.672398
32 27.636931
33 27.592808
34 27.500229
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #22 of 48
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #22 of 48
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.470 0.971 0.947 +25.49 4.63 0 2 34.64/ 34.64
2 5 0.511 0.423 0.956 +24.61 4.42 9 1 33.62/ 33.62
3 4 0.927 0.185 0.118 +23.40 4.43 9 2 33.68/ 33.69
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.491031 2
2 24.609582 1
3 23.399924 2
$$
SET #14 of 32 TRIAL #23 of 48
-----------------------------
Search Euler = 275.7 92.4 145.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1526
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3852 (4.73)
Highest Score (Z-score): 37.0703 (5.22)
Lowest Score (Z-score): -9.41967 (-4.61)
Finding symmetry equivalents...
Done
1233 unique interpolated peaks in FTF
Storing points...
Done
1233 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.420 0.973 0.029 37.2812 5.26
2 0.421 0.973 0.029 37.2719 5.26
3 0.396 0.393 0.856 31.8532 4.12
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.281243
2 37.271897
3 31.853229
4 30.521556
5 30.475378
6 30.187951
7 30.156282
8 30.041538
9 30.040221
10 30.039144
11 29.797503
12 29.780907
13 29.751718
14 29.246380
15 29.220091
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #23 of 48
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #23 of 48
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.421 0.973 0.029 +27.62 5.26 0 2 37.27/ 37.28
2 5 0.724 0.450 0.917 +22.23 3.83 10 5 30.48/ 30.52
3 3 0.396 0.393 0.856 +21.89 4.12 11 1 31.85/ 31.85
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.622605 2
2 22.225525 5
3 21.887035 1
$$
SET #14 of 32 TRIAL #24 of 48
-----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1574
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5665 (4.97)
Highest Score (Z-score): 34.4878 (4.61)
Lowest Score (Z-score): -11.0725 (-4.56)
Finding symmetry equivalents...
Done
906 unique interpolated peaks in FTF
Storing points...
Done
906 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.871 0.196 0.885 34.6063 4.64
2 0.871 0.196 0.884 34.6014 4.64
3 0.869 0.752 0.108 30.9412 3.90
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.606294
2 34.601356
3 30.941212
4 30.933348
5 29.721385
6 29.720525
7 29.629046
8 29.615358
9 29.457519
10 29.405101
11 29.177975
12 28.888427
13 28.841343
14 28.828224
15 28.807027
16 28.786708
17 28.672344
18 28.623802
19 28.523259
20 28.298193
21 28.282174
22 28.167926
23 28.130546
24 28.092279
25 28.051234
26 28.041482
27 27.999182
28 27.987528
29 27.914995
30 27.752888
31 27.707635
32 27.675295
33 27.662647
34 27.508508
35 27.501774
36 27.490492
37 27.463354
38 27.462772
39 27.393808
40 27.342348
41 27.254197
42 27.206623
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #24 of 48
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #24 of 48
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.871 0.196 0.885 +25.17 4.64 0 2 34.61/ 34.61
2 3 0.869 0.752 0.108 +22.10 3.90 12 2 30.94/ 30.94
3 5 0.161 0.831 0.489 +21.88 3.65 15 2 29.72/ 29.72
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.170613 2
2 22.098929 2
3 21.875502 2
$$
SET #14 of 32 TRIAL #25 of 48
-----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8534
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3333 (5.16)
Highest Score (Z-score): 32.8897 (4.18)
Lowest Score (Z-score): -9.64115 (-4.07)
Finding symmetry equivalents...
Done
1062 unique interpolated peaks in FTF
Storing points...
Done
1062 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.237 0.960 0.563 33.0121 4.20
2 0.237 0.961 0.562 32.9841 4.20
3 0.225 0.947 0.558 32.4356 4.09
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.012135
2 32.984084
3 32.435581
4 31.308330
5 31.174351
6 30.579816
7 30.558631
8 30.459930
9 30.178592
10 30.175931
11 29.679770
12 29.636497
13 29.494509
14 29.400352
15 29.257291
16 29.227755
17 29.191445
18 29.172048
19 29.045882
20 28.986701
21 28.973459
22 28.886135
23 28.869883
24 28.596604
25 28.274584
26 28.205176
27 28.192047
28 28.175550
29 28.153150
30 28.126990
31 28.011711
32 28.008691
33 27.994798
34 27.903767
35 27.556791
36 27.449708
37 27.380332
38 27.330046
39 27.195720
40 27.161755
41 27.091045
42 27.064957
43 27.017445
44 26.946923
45 26.940822
46 26.940531
47 26.929600
48 26.909381
49 26.909187
50 26.908885
51 26.907731
52 26.818325
53 26.809614
54 26.789325
55 26.741814
56 26.732808
57 26.680204
58 26.665859
59 26.554675
60 26.484783
61 26.448795
62 26.441756
63 26.404025
64 26.307407
65 26.296403
66 26.283710
67 26.266981
68 26.259684
69 26.216021
70 26.077669
71 26.003431
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #25 of 48
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #25 of 48
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.237 0.961 0.562 +22.22 4.20 0 3 32.98/ 33.01
2 8 0.306 0.121 0.166 +20.44 3.71 12 1 30.46/ 30.46
3 4 0.706 0.434 0.072 +19.98 3.87 14 1 31.31/ 31.31
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.221216 3
2 20.440702 1
3 19.975669 1
$$
SET #14 of 32 TRIAL #26 of 48
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5125
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4696 (4.72)
Highest Score (Z-score): 37.7857 (5.36)
Lowest Score (Z-score): -9.53965 (-4.66)
Finding symmetry equivalents...
Done
1103 unique interpolated peaks in FTF
Storing points...
Done
1103 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 12 sites over 67.5% of top
12 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.598 0.065 0.038 38.0937 5.43
2 0.599 0.066 0.038 38.0923 5.43
3 0.617 0.385 0.067 35.0586 4.79
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.093698
2 38.092269
3 35.058581
4 35.049802
5 33.771393
6 30.612114
7 30.577451
8 30.091491
9 29.911405
10 29.890556
11 29.846985
12 29.825756
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #26 of 48
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #26 of 48
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.599 0.066 0.038 +28.19 5.43 0 2 38.09/ 38.09
2 5 0.657 0.402 0.084 +24.96 4.51 6 1 33.77/ 33.77
3 3 0.617 0.385 0.067 +24.89 4.79 6 2 35.06/ 35.06
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.187001 2
2 24.959631 1
3 24.892150 2
$$
SET #14 of 32 TRIAL #27 of 48
-----------------------------
Search Euler = 272.9 68.3 129.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.058
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3045 (4.68)
Highest Score (Z-score): 33.3505 (4.50)
Lowest Score (Z-score): -8.69917 (-4.49)
Finding symmetry equivalents...
Done
981 unique interpolated peaks in FTF
Storing points...
Done
981 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.409 0.001 0.103 33.4781 4.53
2 0.891 0.987 0.585 32.0929 4.23
3 0.358 0.130 0.883 32.0718 4.22
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.478086
2 32.092906
3 32.071788
4 30.957205
5 30.941929
6 30.224434
7 30.223115
8 30.210816
9 29.823305
10 29.804230
11 29.797319
12 29.791321
13 29.767936
14 29.738937
15 29.478292
16 29.234806
17 29.075623
18 28.882656
19 28.862846
20 28.727637
21 28.673045
22 28.665753
23 28.643694
24 28.624408
25 28.605782
26 28.568233
27 28.545023
28 28.533278
29 28.498593
30 28.159924
31 27.952366
32 27.742634
33 27.734739
34 27.726024
35 27.725019
36 27.624047
37 27.609081
38 27.540318
39 27.402397
40 27.392781
41 27.368762
42 27.343736
43 27.323640
44 27.299182
45 27.215975
46 27.075349
47 27.066270
48 27.056641
49 27.039520
50 26.971245
51 26.932940
52 26.930803
53 26.800059
54 26.777213
55 26.691041
56 26.689171
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #27 of 48
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #27 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.409 0.001 0.103 +23.71 4.53 0 1 33.48/ 33.48
2 4 0.721 0.461 0.965 +23.05 3.99 10 2 30.96/ 30.96
3 3 0.358 0.130 0.883 +22.94 4.22 7 1 32.07/ 32.07
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.711283 1
2 23.052142 2
3 22.942356 1
$$
SET #14 of 32 TRIAL #28 of 48
-----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.668
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5235 (4.63)
Highest Score (Z-score): 32.3168 (4.27)
Lowest Score (Z-score): -7.67868 (-4.36)
Finding symmetry equivalents...
Done
1054 unique interpolated peaks in FTF
Storing points...
Done
1054 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.910 0.228 0.162 32.4482 4.30
2 0.513 0.424 0.960 31.9877 4.20
3 0.210 0.854 0.902 31.9465 4.19
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.448211
2 31.987734
3 31.946533
4 31.935427
5 31.448803
6 31.432262
7 31.410768
8 30.374114
9 30.356018
10 29.927787
11 29.893939
12 29.702303
13 29.608547
14 29.441063
15 29.240682
16 29.011128
17 28.923078
18 28.857181
19 28.853680
20 28.577524
21 28.572898
22 28.561956
23 28.341913
24 28.278446
25 28.277082
26 28.263481
27 28.183267
28 28.175334
29 28.149319
30 28.133448
31 28.055276
32 27.931058
33 27.776639
34 27.558130
35 27.356557
36 27.241636
37 27.174626
38 27.156198
39 27.115357
40 27.108300
41 26.626202
42 26.537113
43 26.434241
44 26.396269
45 26.326877
46 26.311191
47 26.286674
48 26.211883
49 26.200544
50 26.192418
51 26.185195
52 26.126628
53 26.116108
54 26.090185
55 26.079705
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #28 of 48
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #28 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.513 0.424 0.960 +23.63 4.20 0 1 31.99/ 31.99
2 1 0.910 0.228 0.162 +22.72 4.30 12 1 32.45/ 32.45
3 4 0.210 0.854 0.902 +22.40 4.19 10 2 31.94/ 31.95
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.634516 1
2 22.723647 1
3 22.404804 2
$$
SET #14 of 32 TRIAL #29 of 48
-----------------------------
Search Euler = 97.8 63.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3897
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4528 (4.72)
Highest Score (Z-score): 33.4233 (4.44)
Lowest Score (Z-score): -6.60949 (-4.04)
Finding symmetry equivalents...
Done
1220 unique interpolated peaks in FTF
Storing points...
Done
1220 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.004 0.433 0.947 33.4915 4.46
2 0.004 0.433 0.946 33.4915 4.46
3 0.477 0.085 0.095 33.0815 4.37
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.491508
2 33.491461
3 33.081469
4 33.059033
5 32.357899
6 31.120275
7 30.842977
8 30.809761
9 30.748530
10 30.657263
11 30.638097
12 30.428168
13 30.302135
14 30.302031
15 30.203675
16 29.502141
17 29.490345
18 29.048243
19 29.027111
20 28.807808
21 28.799084
22 28.696206
23 28.682648
24 28.579790
25 28.529529
26 28.429129
27 28.380901
28 28.193202
29 28.192875
30 28.175282
31 28.172921
32 28.044650
33 28.009846
34 27.961397
35 27.819485
36 27.746915
37 27.709688
38 27.701871
39 27.697053
40 27.670572
41 27.580682
42 27.556617
43 27.544955
44 27.478599
45 27.456808
46 27.451823
47 27.415634
48 27.403663
49 27.392803
50 27.365387
51 27.342322
52 27.336724
53 27.331342
54 27.280308
55 27.273191
56 27.145347
57 27.143160
58 27.134723
59 27.123945
60 27.073502
61 26.955462
62 26.953467
63 26.949894
64 26.938436
65 26.933925
66 26.919624
67 26.911611
68 26.908715
69 26.874505
70 26.863189
71 26.716236
72 26.658240
73 26.657310
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #29 of 48
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #29 of 48
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.004 0.433 0.947 +24.53 4.46 0 3 33.49/ 33.49
2 4 0.477 0.085 0.095 +23.19 4.36 11 2 33.06/ 33.08
3 6 0.228 0.071 0.093 +21.74 3.95 11 2 31.12/ 31.12
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.526241 3
2 23.188650 2
3 21.735130 2
$$
SET #14 of 32 TRIAL #30 of 48
-----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2181
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6448 (4.84)
Highest Score (Z-score): 36.476 (5.13)
Lowest Score (Z-score): -7.38815 (-3.93)
Finding symmetry equivalents...
Done
1037 unique interpolated peaks in FTF
Storing points...
Done
1037 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 21 sites over 67.5% of top
21 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.490 0.714 0.912 36.6095 5.16
2 0.489 0.713 0.911 36.5657 5.15
3 0.501 0.724 0.917 36.0598 5.05
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.609523
2 36.565742
3 36.059766
4 32.179376
5 30.932589
6 30.541603
7 30.383584
8 30.377414
9 30.337553
10 30.218166
11 30.100792
12 29.654880
13 29.621480
14 29.131011
15 28.813533
16 28.775177
17 28.737767
18 28.716119
19 28.713348
20 28.539208
21 28.527956
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #30 of 48
0% 100%
|==| DONE
Top 21 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #30 of 48
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.490 0.714 0.912 +26.20 5.16 0 3 36.61/ 36.61
2 4 0.239 0.061 0.101 +22.46 4.24 12 1 32.18/ 32.18
3 11 0.757 0.759 0.253 +21.00 3.82 10 1 30.10/ 30.10
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.197806 3
2 22.455626 1
3 21.004988 1
$$
SET #14 of 32 TRIAL #31 of 48
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.783
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0789 (4.70)
Highest Score (Z-score): 34.4157 (4.75)
Lowest Score (Z-score): -9.23503 (-4.53)
Finding symmetry equivalents...
Done
1020 unique interpolated peaks in FTF
Storing points...
Done
1020 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.601 0.056 0.035 34.6413 4.80
2 0.602 0.057 0.036 34.5781 4.79
3 0.654 0.392 0.080 34.0085 4.67
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.641274
2 34.578120
3 34.008549
4 33.975060
5 33.690606
6 32.698931
7 32.423677
8 32.385690
9 32.015188
10 31.662056
11 30.501365
12 30.487209
13 29.804011
14 29.776748
15 29.768065
16 29.739049
17 29.468177
18 29.408245
19 29.182933
20 29.092066
21 29.071521
22 29.013691
23 28.617706
24 28.612600
25 28.596944
26 28.453861
27 28.442660
28 28.391847
29 28.269718
30 28.231341
31 28.117355
32 28.081289
33 27.991146
34 27.919496
35 27.913936
36 27.726054
37 27.662949
38 27.621130
39 27.403926
40 27.381056
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #31 of 48
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #31 of 48
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.654 0.392 0.080 +25.46 4.67 0 4 34.01/ 34.01
2 1 0.601 0.056 0.035 +24.68 4.80 6 2 34.64/ 34.64
3 8 0.093 0.316 0.178 +23.31 4.32 10 4 32.39/ 32.42
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.461181 4
2 24.684395 2
3 23.310424 4
$$
SET #14 of 32 TRIAL #32 of 48
-----------------------------
Search Euler = 94.5 64.6 126.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1414
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3847 (4.59)
Highest Score (Z-score): 33.3218 (4.56)
Lowest Score (Z-score): -7.05624 (-4.24)
Finding symmetry equivalents...
Done
1104 unique interpolated peaks in FTF
Storing points...
Done
1104 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.002 0.435 0.941 33.5425 4.61
2 0.002 0.434 0.940 33.5214 4.61
3 0.017 0.019 0.191 31.7459 4.22
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.542459
2 33.521362
3 31.745870
4 31.726029
5 31.542771
6 31.021652
7 31.008795
8 30.904436
9 30.878161
10 30.506412
11 30.160447
12 30.138893
13 29.396797
14 29.388976
15 29.238574
16 28.814907
17 28.580342
18 28.576855
19 28.567593
20 28.343132
21 28.265894
22 28.126134
23 28.081290
24 27.955889
25 27.807460
26 27.734559
27 27.708011
28 27.687791
29 27.487680
30 27.467694
31 27.324475
32 27.262654
33 27.168847
34 27.097557
35 26.938932
36 26.900395
37 26.791739
38 26.762445
39 26.729630
40 26.716438
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #32 of 48
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #32 of 48
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.002 0.435 0.941 +23.79 4.61 0 2 33.54/ 33.54
2 6 0.524 0.436 0.966 +22.95 4.06 10 2 31.02/ 31.02
3 3 0.017 0.019 0.191 +22.50 4.22 12 2 31.75/ 31.75
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.789807 2
2 22.950089 2
3 22.500870 2
$$
SET #14 of 32 TRIAL #33 of 48
-----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6321
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4971 (5.01)
Highest Score (Z-score): 34.3036 (4.55)
Lowest Score (Z-score): -11.7792 (-4.64)
Finding symmetry equivalents...
Done
1034 unique interpolated peaks in FTF
Storing points...
Done
1034 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.814 0.174 0.918 34.4901 4.59
2 0.813 0.173 0.918 34.4611 4.58
3 0.224 0.389 0.984 34.1324 4.51
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.490129
2 34.461119
3 34.132401
4 33.859367
5 33.837655
6 33.399434
7 33.063331
8 32.265508
9 32.234613
10 31.503123
11 30.444916
12 30.416201
13 30.187616
14 29.914699
15 29.783779
16 29.636965
17 29.635407
18 29.585684
19 29.563138
20 29.438148
21 29.373416
22 29.366331
23 29.274414
24 29.063752
25 28.987718
26 28.879962
27 28.721430
28 28.565857
29 28.516677
30 28.508461
31 28.383408
32 28.368246
33 28.339261
34 28.312742
35 28.038614
36 27.996564
37 27.992265
38 27.842194
39 27.508332
40 27.507238
41 27.447311
42 27.432016
43 27.419894
44 27.404201
45 27.401012
46 27.315715
47 27.272791
48 27.128110
49 27.101006
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #33 of 48
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #33 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.224 0.389 0.984 +25.02 4.51 0 1 34.13/ 34.13
2 7 0.358 0.819 0.492 +23.09 4.30 14 1 33.06/ 33.06
3 1 0.814 0.174 0.918 +22.36 4.59 7 2 34.49/ 34.49
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.023746 1
2 23.089531 1
3 22.356727 2
$$
SET #14 of 32 TRIAL #34 of 48
-----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0604
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2498 (4.75)
Highest Score (Z-score): 30.1878 (3.99)
Lowest Score (Z-score): -5.82606 (-3.59)
Finding symmetry equivalents...
Done
883 unique interpolated peaks in FTF
Storing points...
Done
883 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.270 0.870 0.480 30.3033 4.01
2 0.270 0.870 0.479 30.2986 4.01
3 0.527 0.908 0.980 30.0756 3.96
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.303343
2 30.298594
3 30.075560
4 28.909914
5 28.748393
6 28.727193
7 28.257376
8 28.247691
9 28.122580
10 27.358464
11 27.354545
12 27.329975
13 27.311455
14 27.287026
15 27.249290
16 26.897188
17 26.843126
18 26.821563
19 26.815857
20 26.746053
21 26.709875
22 26.561923
23 26.537411
24 26.488996
25 26.473807
26 26.417485
27 26.322218
28 26.174246
29 26.164895
30 26.163971
31 26.146663
32 26.108360
33 25.993137
34 25.981752
35 25.926130
36 25.888411
37 25.846678
38 25.813175
39 25.778769
40 25.713395
41 25.690071
42 25.684765
43 25.643530
44 25.451851
45 25.431631
46 25.405125
47 25.385192
48 25.232505
49 25.211071
50 25.179721
51 25.165434
52 25.136795
53 25.084015
54 25.041516
55 25.032730
56 24.999233
57 24.960074
58 24.953997
59 24.920063
60 24.889685
61 24.877784
62 24.823704
63 24.822491
64 24.783254
65 24.749769
66 24.727810
67 24.726752
68 24.725978
69 24.720589
70 24.699754
71 24.681982
72 24.675830
73 24.635810
74 24.573952
75 24.561946
76 24.552032
77 24.548532
78 24.510985
79 24.471946
80 24.453929
81 24.437200
82 24.416256
83 24.413926
84 24.339190
85 24.333176
86 24.330710
87 24.285677
88 24.280510
89 24.221212
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #34 of 48
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #34 of 48
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.527 0.908 0.980 +21.86 3.96 0 1 30.08/ 30.08
2 2 0.270 0.870 0.479 +21.62 4.01 14 2 30.30/ 30.30
3 6 0.286 0.939 0.927 +20.05 3.68 5 2 28.73/ 28.75
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.858867 1
2 21.619091 2
3 20.048915 2
$$
SET #14 of 32 TRIAL #35 of 48
-----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2045
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5006 (4.72)
Highest Score (Z-score): 30.365 (3.99)
Lowest Score (Z-score): -6.24553 (-3.76)
Finding symmetry equivalents...
Done
783 unique interpolated peaks in FTF
Storing points...
Done
783 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.904 0.892 0.369 30.5804 4.04
2 0.904 0.892 0.370 30.5694 4.04
3 0.292 0.944 0.929 30.5133 4.02
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.580404
2 30.569351
3 30.513303
4 30.487092
5 29.357343
6 29.347037
7 28.433004
8 28.422304
9 28.229398
10 28.173260
11 28.134913
12 28.104625
13 27.949425
14 27.920813
15 27.531353
16 27.508526
17 27.498614
18 27.457080
19 27.392198
20 27.385142
21 27.124768
22 26.850052
23 26.529600
24 26.490296
25 26.404243
26 26.335614
27 26.227423
28 26.223564
29 26.210452
30 26.170317
31 26.123220
32 26.078110
33 25.931588
34 25.743901
35 25.707987
36 25.691567
37 25.675764
38 25.555161
39 25.527509
40 25.469737
41 25.461152
42 25.418825
43 25.407137
44 25.397801
45 25.355278
46 25.332245
47 25.238915
48 25.218202
49 25.214685
50 25.195874
51 25.138412
52 25.114827
53 25.039811
54 24.986926
55 24.922829
56 24.894359
57 24.860224
58 24.858694
59 24.844726
60 24.803210
61 24.743402
62 24.741582
63 24.713871
64 24.709218
65 24.686852
66 24.680549
67 24.654161
68 24.623249
69 24.623209
70 24.591993
71 24.558480
72 24.484071
73 24.483324
74 24.476450
75 24.453553
76 24.391499
77 24.379539
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #35 of 48
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #35 of 48
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.292 0.944 0.929 +21.99 4.02 0 2 30.51/ 30.51
2 1 0.904 0.892 0.369 +21.20 4.04 15 2 30.58/ 30.58
3 5 0.319 0.100 0.677 +20.76 3.78 8 2 29.36/ 29.36
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.990026 2
2 21.195860 2
3 20.760316 2
$$
SET #14 of 32 TRIAL #36 of 48
-----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.976
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0437 (5.15)
Highest Score (Z-score): 31.5379 (3.98)
Lowest Score (Z-score): -13.8162 (-4.83)
Finding symmetry equivalents...
Done
950 unique interpolated peaks in FTF
Storing points...
Done
950 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 98 sites over 67.5% of top
98 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.686 0.090 0.065 31.6940 4.01
2 0.686 0.090 0.064 31.6631 4.01
3 0.197 0.889 0.889 31.2152 3.92
#SITES = 98: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.693998
2 31.663053
3 31.215236
4 31.170804
5 31.026680
6 31.025850
7 30.871265
8 30.313432
9 30.263480
10 30.151954
11 30.055309
12 29.783570
13 29.780042
14 29.542230
15 29.522878
16 29.142679
17 29.066826
18 29.033587
19 29.013026
20 28.672337
21 28.641483
22 28.578219
23 28.564245
24 28.534646
25 28.519231
26 28.330557
27 28.269223
28 28.155374
29 27.908547
30 27.889117
31 27.793116
32 27.734330
33 27.721992
34 27.700171
35 27.548936
36 27.545185
37 27.249734
38 27.240766
39 27.197138
40 27.149161
41 27.133598
42 27.128001
43 27.127001
44 27.084890
45 27.071062
46 27.013990
47 26.798030
48 26.764981
49 26.633187
50 26.344131
51 26.271676
52 26.227456
53 26.200106
54 26.065181
55 26.063026
56 26.016977
57 25.989757
58 25.915868
59 25.912151
60 25.908644
61 25.907209
62 25.903660
63 25.854700
64 25.806934
65 25.798083
66 25.790758
67 25.761537
68 25.753709
69 25.735803
70 25.734749
71 25.694474
72 25.679289
73 25.678348
74 25.640414
75 25.590890
76 25.561070
77 25.553829
78 25.465426
79 25.396858
80 25.393178
81 25.372428
82 25.358441
83 25.314203
84 25.311779
85 25.310754
86 25.295247
87 25.284843
88 25.225084
89 25.183212
90 25.172540
91 25.161622
92 25.156849
93 25.148395
94 25.143594
95 25.087672
96 25.048147
97 24.992797
98 24.984958
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #36 of 48
0% 100%
|==| DONE
Top 98 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #36 of 48
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.686 0.090 0.064 +21.68 4.01 0 2 31.66/ 31.69
2 7 0.161 0.820 0.484 +21.03 3.85 15 2 30.87/ 30.87
3 12 0.657 0.580 0.529 +19.76 3.64 15 2 29.78/ 29.78
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.677188 2
2 21.032211 2
3 19.763900 2
$$
SET #14 of 32 TRIAL #37 of 48
-----------------------------
Search Euler = 271.0 16.2 137.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8381
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2296 (4.95)
Highest Score (Z-score): 33.7733 (4.55)
Lowest Score (Z-score): -11.468 (-4.58)
Finding symmetry equivalents...
Done
1057 unique interpolated peaks in FTF
Storing points...
Done
1057 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.356 0.823 0.493 33.9433 4.59
2 0.364 0.833 0.489 33.4432 4.49
3 0.818 0.181 0.915 32.5558 4.31
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.943270
2 33.443179
3 32.555752
4 32.553042
5 32.388266
6 32.377391
7 32.222456
8 32.131436
9 31.430795
10 31.286674
11 31.257485
12 31.256254
13 31.250837
14 30.705394
15 30.119992
16 29.658034
17 29.633438
18 29.220309
19 29.189310
20 29.176842
21 28.871712
22 28.864677
23 28.848566
24 28.808347
25 28.645759
26 28.635284
27 28.553193
28 28.499138
29 28.451977
30 28.352935
31 28.212146
32 28.206991
33 28.186008
34 28.179535
35 27.940521
36 27.937630
37 27.857207
38 27.804148
39 27.793933
40 27.766652
41 27.421203
42 27.409253
43 27.405081
44 27.375460
45 27.291081
46 27.246714
47 27.039415
48 27.000873
49 26.990292
50 26.982047
51 26.971061
52 26.941387
53 26.938604
54 26.751483
55 26.741214
56 26.735023
57 26.690740
58 26.616966
59 26.592042
60 26.583911
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #37 of 48
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #37 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.356 0.823 0.493 +24.14 4.59 0 2 33.94/ 33.94
2 6 0.708 0.856 0.012 +22.20 4.27 15 2 32.38/ 32.39
3 10 0.677 0.336 0.981 +22.07 4.05 14 3 31.29/ 31.29
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.141938 2
2 22.202567 2
3 22.072013 3
$$
SET #14 of 32 TRIAL #38 of 48
-----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1762
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4938 (4.71)
Highest Score (Z-score): 29.9731 (3.93)
Lowest Score (Z-score): -6.48377 (-3.82)
Finding symmetry equivalents...
Done
754 unique interpolated peaks in FTF
Storing points...
Done
754 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.300 0.950 0.931 30.0414 3.94
2 0.249 0.850 0.458 29.3488 3.79
3 0.314 0.095 0.678 28.8814 3.69
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.041444
2 29.348826
3 28.881426
4 28.844646
5 28.524515
6 28.305756
7 28.292336
8 28.012587
9 27.996418
10 27.849039
11 27.844081
12 27.843638
13 27.728184
14 27.629441
15 27.496145
16 27.418892
17 27.334158
18 26.975038
19 26.968905
20 26.854397
21 26.832846
22 26.806496
23 26.794596
24 26.608374
25 26.515203
26 26.413488
27 26.399009
28 26.391861
29 26.100869
30 26.075064
31 26.044892
32 25.999103
33 25.970350
34 25.933806
35 25.915359
36 25.893246
37 25.884180
38 25.876119
39 25.811783
40 25.783116
41 25.763918
42 25.707556
43 25.656855
44 25.525399
45 25.470881
46 25.429124
47 25.336713
48 25.307959
49 25.191952
50 25.115890
51 25.107517
52 25.016829
53 24.998173
54 24.965095
55 24.959716
56 24.755577
57 24.737340
58 24.724605
59 24.693189
60 24.654317
61 24.639434
62 24.634147
63 24.617880
64 24.607641
65 24.606703
66 24.602930
67 24.497899
68 24.491286
69 24.463264
70 24.457018
71 24.405055
72 24.348016
73 24.344854
74 24.334866
75 24.309126
76 24.283076
77 24.183754
78 24.163145
79 24.106882
80 24.082442
81 24.071255
82 24.029785
83 24.016976
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #38 of 48
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #38 of 48
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.300 0.950 0.931 +21.73 3.94 0 1 30.04/ 30.04
2 2 0.249 0.850 0.458 +20.80 3.79 12 1 29.35/ 29.35
3 3 0.314 0.095 0.678 +20.54 3.69 8 2 28.88/ 28.88
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.729989 1
2 20.799380 1
3 20.541351 2
$$
SET #14 of 32 TRIAL #39 of 48
-----------------------------
Search Euler = 58.8 106.4 336.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9364
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.127 (4.71)
Highest Score (Z-score): 30.0154 (4.01)
Lowest Score (Z-score): -6.66328 (-3.78)
Finding symmetry equivalents...
Done
837 unique interpolated peaks in FTF
Storing points...
Done
837 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 90 sites over 67.5% of top
90 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.542 0.910 0.980 30.0850 4.02
2 0.259 0.858 0.458 29.9900 4.00
3 0.291 0.942 0.926 28.4901 3.69
#SITES = 90: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.085009
2 29.990019
3 28.490090
4 27.379722
5 27.373337
6 27.293264
7 27.158197
8 27.149112
9 26.865444
10 26.858801
11 26.802401
12 26.386336
13 26.379575
14 26.339403
15 26.073015
16 26.039042
17 26.030050
18 26.013486
19 25.988700
20 25.966565
21 25.812205
22 25.761751
23 25.739810
24 25.613615
25 25.536444
26 25.494173
27 25.477344
28 25.384142
29 25.382058
30 25.376768
31 25.296463
32 25.293028
33 25.253071
34 25.227199
35 25.187764
36 25.184527
37 25.148711
38 25.139500
39 25.127567
40 25.124331
41 25.101798
42 25.068076
43 25.049244
44 25.008257
45 25.006745
46 24.973687
47 24.931549
48 24.930043
49 24.916698
50 24.910946
51 24.896507
52 24.850556
53 24.765360
54 24.757850
55 24.736715
56 24.720085
57 24.719608
58 24.716557
59 24.691576
60 24.659334
61 24.624630
62 24.611898
63 24.577971
64 24.561279
65 24.556296
66 24.548627
67 24.540088
68 24.536657
69 24.509084
70 24.508578
71 24.502470
72 24.501474
73 24.443741
74 24.442709
75 24.429567
76 24.385940
77 24.382167
78 24.372821
79 24.371910
80 24.357812
81 24.352009
82 24.348150
83 24.344142
84 24.253252
85 24.214579
86 24.188975
87 24.177699
88 24.157379
89 24.121658
90 24.079524
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #39 of 48
0% 100%
|==| DONE
Top 90 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #39 of 48
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.259 0.858 0.458 +21.55 4.00 0 1 29.99/ 29.99
2 1 0.542 0.910 0.980 +21.17 4.02 14 1 30.09/ 30.09
3 3 0.291 0.942 0.926 +20.26 3.69 12 1 28.49/ 28.49
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.545546 1
2 21.168809 1
3 20.256412 1
$$
SET #14 of 32 TRIAL #40 of 48
-----------------------------
Search Euler = 12.8 164.8 263.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.8903
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8496 (4.80)
Highest Score (Z-score): 34.719 (4.98)
Lowest Score (Z-score): -10.7645 (-4.51)
Finding symmetry equivalents...
Done
894 unique interpolated peaks in FTF
Storing points...
Done
894 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.525 0.317 0.904 34.8324 5.00
2 0.526 0.317 0.904 34.8228 5.00
3 0.292 0.109 0.614 33.8072 4.79
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.832445
2 34.822807
3 33.807218
4 33.774309
5 30.360344
6 30.223336
7 30.203844
8 29.317221
9 29.091209
10 28.877963
11 28.860379
12 28.316956
13 28.312879
14 28.098336
15 28.038848
16 28.019826
17 27.492225
18 27.480756
19 27.300187
20 27.252033
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #40 of 48
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #40 of 48
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.292 0.109 0.614 +25.69 4.79 0 2 33.81/ 33.81
2 2 0.526 0.317 0.904 +25.45 5.00 8 2 34.82/ 34.83
3 6 0.308 0.101 0.107 +21.74 4.04 13 2 30.22/ 30.22
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.687061 2
2 25.452775 2
3 21.737165 2
$$
SET #14 of 32 TRIAL #41 of 48
-----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.542
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4669 (4.76)
Highest Score (Z-score): 30.5395 (4.01)
Lowest Score (Z-score): -7.98084 (-4.09)
Finding symmetry equivalents...
Done
996 unique interpolated peaks in FTF
Storing points...
Done
996 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 95 sites over 67.5% of top
95 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.369 0.918 0.917 30.5848 4.02
2 0.370 0.919 0.917 30.5654 4.02
3 0.355 0.907 0.915 30.1924 3.94
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.584815
2 30.565429
3 30.192361
4 30.034442
5 30.014892
6 28.968504
7 28.945848
8 28.814036
9 28.384075
10 28.371975
11 28.186145
12 28.178465
13 28.175671
14 28.148224
15 28.143583
16 28.131086
17 27.986217
18 27.954259
19 27.952678
20 27.904239
21 27.889370
22 27.662470
23 27.660794
24 27.443900
25 27.384516
26 27.366634
27 27.341803
28 27.337887
29 27.245358
30 27.175374
31 26.990179
32 26.958227
33 26.936613
34 26.819736
35 26.756678
36 26.729447
37 26.717459
38 26.673797
39 26.665637
40 26.640542
41 26.576323
42 26.444014
43 26.385187
44 26.362207
45 26.359873
46 26.356229
47 26.307482
48 26.192074
49 26.170769
50 26.143392
51 26.143281
52 26.139757
53 26.063425
54 26.038319
55 25.996979
56 25.973051
57 25.809993
58 25.698458
59 25.692151
60 25.443543
61 25.432167
62 25.369164
63 25.366401
64 25.231629
65 25.221830
66 25.132461
67 25.109811
68 24.995529
69 24.969380
70 24.889462
71 24.850699
72 24.842939
73 24.830384
74 24.830267
75 24.791054
76 24.782157
77 24.774528
78 24.712824
79 24.702712
80 24.699662
81 24.694579
82 24.690619
83 24.685030
84 24.599948
85 24.564949
86 24.521099
87 24.507385
88 24.506433
89 24.453205
90 24.443385
91 24.402844
92 24.398911
93 24.389306
94 24.381884
95 24.374404
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #41 of 48
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #41 of 48
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.370 0.919 0.917 +20.91 4.02 0 3 30.57/ 30.58
2 4 0.102 0.384 0.890 +20.67 3.90 10 2 30.03/ 30.03
3 21 0.936 0.023 0.505 +19.99 3.45 15 1 27.89/ 27.89
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.913944 3
2 20.673807 2
3 19.989429 1
$$
SET #14 of 32 TRIAL #42 of 48
-----------------------------
Search Euler = 292.9 6.5 115.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3908
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0185 (5.00)
Highest Score (Z-score): 33.5433 (4.50)
Lowest Score (Z-score): -12.2698 (-4.66)
Finding symmetry equivalents...
Done
1000 unique interpolated peaks in FTF
Storing points...
Done
1000 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.811 0.170 0.918 33.6283 4.52
2 0.426 0.852 0.961 33.5771 4.51
3 0.425 0.851 0.960 33.4775 4.49
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.628262
2 33.577105
3 33.477496
4 32.980403
5 32.361451
6 32.260219
7 32.025749
8 31.814908
9 31.811642
10 30.546641
11 30.336237
12 30.295816
13 29.082081
14 28.976195
15 28.902574
16 28.885176
17 28.835295
18 28.707974
19 28.704992
20 28.418507
21 28.383263
22 28.334514
23 28.324211
24 28.312578
25 28.088638
26 28.057520
27 28.049059
28 28.016808
29 27.988437
30 27.763793
31 27.761636
32 27.730373
33 27.711634
34 27.535174
35 27.090778
36 27.011087
37 27.005761
38 27.000785
39 26.986090
40 26.955962
41 26.879921
42 26.757107
43 26.743229
44 26.709564
45 26.621589
46 26.606239
47 26.600692
48 26.563967
49 26.434573
50 26.365369
51 26.347039
52 26.312870
53 26.295018
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #42 of 48
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #42 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.191 0.398 0.977 +23.69 4.27 0 2 32.36/ 32.36
2 3 0.425 0.851 0.960 +22.97 4.49 8 3 33.48/ 33.58
3 6 0.353 0.815 0.495 +22.74 4.25 14 1 32.26/ 32.26
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.691793 2
2 22.972118 3
3 22.739173 1
$$
SET #14 of 32 TRIAL #43 of 48
-----------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0617
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6114 (4.77)
Highest Score (Z-score): 35.8949 (5.09)
Lowest Score (Z-score): -10.3753 (-4.61)
Finding symmetry equivalents...
Done
1110 unique interpolated peaks in FTF
Storing points...
Done
1110 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.479 0.708 0.903 36.1083 5.13
2 0.752 0.735 0.245 32.0084 4.27
3 0.234 0.070 0.098 31.9665 4.26
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.108257
2 32.008408
3 31.966484
4 31.954345
5 30.285132
6 29.166315
7 29.158964
8 29.065579
9 29.034720
10 29.025016
11 28.957675
12 28.893913
13 28.849686
14 28.763965
15 28.404566
16 28.351412
17 28.149000
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #43 of 48
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #43 of 48
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.479 0.708 0.903 +26.03 5.13 0 1 36.11/ 36.11
2 2 0.752 0.735 0.245 +23.28 4.27 10 1 32.01/ 32.01
3 3 0.234 0.070 0.098 +21.66 4.26 12 2 31.97/ 31.97
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.025784 1
2 23.279863 1
3 21.659180 2
$$
SET #14 of 32 TRIAL #44 of 48
-----------------------------
Search Euler = 252.1 7.5 154.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2757
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6651 (5.03)
Highest Score (Z-score): 33.1614 (4.47)
Lowest Score (Z-score): -11.0327 (-4.31)
Finding symmetry equivalents...
Done
977 unique interpolated peaks in FTF
Storing points...
Done
977 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.433 0.858 0.974 33.2875 4.49
2 0.432 0.857 0.974 33.2636 4.49
3 0.352 0.820 0.502 32.8776 4.41
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.287505
2 33.263562
3 32.877642
4 32.345921
5 32.136604
6 31.787907
7 31.069219
8 30.785557
9 30.555672
10 30.509917
11 29.814621
12 29.654697
13 28.924450
14 28.684397
15 28.681601
16 28.633939
17 28.610157
18 28.461338
19 28.443958
20 28.393899
21 28.325062
22 28.313633
23 28.222470
24 28.067711
25 28.019972
26 27.924709
27 27.690180
28 27.664978
29 27.622640
30 27.609588
31 27.529387
32 27.387462
33 27.199023
34 27.189250
35 27.158800
36 26.948487
37 26.921756
38 26.879277
39 26.838939
40 26.797532
41 26.683343
42 26.644271
43 26.501556
44 26.395969
45 26.389030
46 26.315747
47 26.131603
48 25.992863
49 25.975882
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #44 of 48
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #44 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.352 0.820 0.502 +23.40 4.41 0 1 32.88/ 32.88
2 2 0.432 0.857 0.974 +21.84 4.49 13 3 33.26/ 33.29
3 7 0.622 0.189 0.404 +21.02 4.05 8 1 31.07/ 31.07
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.403606 1
2 21.843019 3
3 21.017720 1
$$
SET #14 of 32 TRIAL #45 of 48
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8019
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1407 (4.71)
Highest Score (Z-score): 31.49 (4.11)
Lowest Score (Z-score): -7.77735 (-4.23)
Finding symmetry equivalents...
Done
945 unique interpolated peaks in FTF
Storing points...
Done
945 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.117 0.382 0.875 31.5720 4.13
2 0.601 0.501 0.993 31.4057 4.09
3 0.601 0.502 0.993 31.3723 4.08
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.571995
2 31.405749
3 31.372314
4 31.252859
5 31.241503
6 31.198692
7 30.444208
8 29.993315
9 29.873639
10 29.787762
11 29.777343
12 29.774580
13 29.038973
14 29.024265
15 29.023152
16 29.004055
17 28.878295
18 28.844574
19 28.532455
20 28.388748
21 28.385541
22 28.256678
23 28.214980
24 28.092666
25 28.086317
26 27.930048
27 27.919901
28 27.897654
29 27.260579
30 27.197025
31 27.187164
32 27.182200
33 27.096063
34 27.058665
35 27.050793
36 26.866429
37 26.822369
38 26.814071
39 26.690366
40 26.629097
41 26.572510
42 26.541104
43 26.517074
44 26.508448
45 26.501840
46 26.477484
47 26.401184
48 26.392070
49 26.382706
50 26.374877
51 26.364189
52 26.361050
53 26.224271
54 26.199464
55 26.186401
56 26.160795
57 26.121785
58 26.105284
59 26.083423
60 26.079331
61 26.038699
62 25.821832
63 25.817995
64 25.814024
65 25.813594
66 25.790788
67 25.780959
68 25.748283
69 25.736878
70 25.735215
71 25.654446
72 25.614426
73 25.562185
74 25.556190
75 25.527504
76 25.509354
77 25.507268
78 25.485895
79 25.478366
80 25.462974
81 25.296619
82 25.296596
83 25.273922
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #45 of 48
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #45 of 48
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.117 0.382 0.875 +22.31 4.13 0 1 31.57/ 31.57
2 3 0.601 0.502 0.993 +21.12 4.08 9 2 31.37/ 31.41
3 6 0.379 0.027 0.002 +21.04 4.05 11 3 31.20/ 31.25
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.307476 1
2 21.117639 2
3 21.035048 3
$$
SET #14 of 32 TRIAL #46 of 48
-----------------------------
Search Euler = 90.0 144.1 318.0, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.9104
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9671 (4.79)
Highest Score (Z-score): 32.2023 (4.43)
Lowest Score (Z-score): -11.36 (-4.66)
Finding symmetry equivalents...
Done
1065 unique interpolated peaks in FTF
Storing points...
Done
1065 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.510 0.018 0.018 32.2564 4.44
2 0.510 0.017 0.018 32.2100 4.43
3 0.910 0.397 0.047 31.1265 4.21
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.256362
2 32.209978
3 31.126515
4 31.104106
5 30.730093
6 30.694829
7 30.499051
8 30.473902
9 30.456271
10 30.449865
11 30.095051
12 29.647006
13 29.160010
14 29.028190
15 28.934238
16 28.474868
17 28.294258
18 28.274769
19 28.239189
20 27.749967
21 27.325762
22 27.124365
23 26.882487
24 26.871220
25 26.725636
26 26.686861
27 26.550683
28 26.466388
29 26.451396
30 26.443762
31 26.421059
32 26.408518
33 26.349355
34 26.320001
35 26.302215
36 26.292729
37 26.240759
38 26.161529
39 26.159235
40 26.111374
41 26.072834
42 26.013238
43 25.901826
44 25.898002
45 25.853822
46 25.820511
47 25.669400
48 25.562344
49 25.498349
50 25.480784
51 25.464844
52 25.371730
53 25.371360
54 25.370165
55 25.369222
56 25.343898
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #46 of 48
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #46 of 48
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 11 0.219 0.080 0.667 +21.33 3.99 0 1 30.10/ 30.10
2 3 0.910 0.397 0.047 +21.29 4.21 14 2 31.13/ 31.13
3 8 0.998 0.218 0.075 +21.21 4.07 13 1 30.47/ 30.47
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.328095 1
2 21.294875 2
3 21.211288 1
$$
SET #14 of 32 TRIAL #47 of 48
-----------------------------
Search Euler = 279.5 9.2 119.3, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4504
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6685 (4.94)
Highest Score (Z-score): 34.7572 (4.88)
Lowest Score (Z-score): -14.3786 (-5.07)
Finding symmetry equivalents...
Done
1012 unique interpolated peaks in FTF
Storing points...
Done
1012 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.421 0.850 0.962 34.9081 4.91
2 0.422 0.851 0.963 34.8053 4.89
3 0.706 0.848 0.005 32.1026 4.34
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.908078
2 34.805261
3 32.102638
4 32.095075
5 30.432054
6 30.396972
7 30.011669
8 29.964591
9 29.388851
10 29.210584
11 29.102178
12 29.054542
13 28.916287
14 28.861997
15 28.853631
16 28.747363
17 28.299994
18 28.289775
19 28.197920
20 28.184622
21 27.714301
22 27.570819
23 27.522425
24 27.516154
25 27.325494
26 27.278481
27 27.276238
28 27.251333
29 27.106825
30 27.050472
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #47 of 48
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #47 of 48
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.421 0.850 0.962 +23.74 4.91 0 2 34.91/ 34.91
2 4 0.705 0.847 0.004 +22.02 4.34 6 2 32.10/ 32.10
3 6 0.172 0.380 0.980 +21.73 3.99 9 2 30.40/ 30.43
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.743280 2
2 22.019159 2
3 21.729580 2
$$
SET #14 of 32 TRIAL #48 of 48
-----------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 57.9 172.0 278.2 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.8562
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2755
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5574 (4.76)
Highest Score (Z-score): 36.287 (5.19)
Lowest Score (Z-score): -7.42994 (-3.99)
Finding symmetry equivalents...
Done
1012 unique interpolated peaks in FTF
Storing points...
Done
1012 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.605 0.068 0.046 36.4229 5.22
2 0.596 0.058 0.042 35.7172 5.07
3 0.665 0.395 0.082 34.3482 4.78
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.422950
2 35.717198
3 34.348173
4 34.325928
5 31.582325
6 31.563618
7 30.174530
8 30.167024
9 30.006818
10 29.379180
11 29.310856
12 29.109493
13 29.085414
14 28.577118
15 28.419151
16 28.417451
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #14 of 32 TRIAL #48 of 48
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #14 of 32 TRIAL #48 of 48
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.605 0.068 0.046 +26.06 5.22 0 2 36.42/ 36.42
2 3 0.665 0.395 0.082 +25.36 4.78 6 2 34.35/ 34.35
3 5 0.090 0.302 0.177 +21.70 4.20 9 2 31.58/ 31.58
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.061470 2
2 25.355974 2
3 21.697542 2
$$
------------------------------
TRANSLATION FUNCTION #15 OF 32
------------------------------
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Set #15: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
This TF set has 47 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 274.2 74.3 315.1 autoMR
3 291.4 10.5 120.2 autoMR
4 269.9 71.6 319.6 autoMR
5 90.9 107.3 140.7 autoMR
6 272.3 15.5 138.8 autoMR
7 292.9 6.5 115.0 autoMR
8 327.3 8.7 82.4 autoMR
9 268.2 66.7 321.1 autoMR
10 92.7 113.1 132.4 autoMR
11 272.3 113.4 140.5 autoMR
12 90.8 117.9 142.8 autoMR
13 100.4 66.8 131.8 autoMR
14 89.9 104.7 127.6 autoMR
15 260.8 111.9 318.6 autoMR
16 314.0 15.9 103.2 autoMR
17 277.5 115.5 145.9 autoMR
18 202.1 172.1 256.5 autoMR
19 345.0 2.4 63.7 autoMR
20 93.9 112.4 150.1 autoMR
21 276.4 112.6 149.9 autoMR
22 199.7 172.7 248.8 autoMR
23 89.0 67.2 321.7 autoMR
24 39.9 162.7 285.0 autoMR
25 87.3 80.5 137.5 autoMR
26 44.3 163.9 284.2 autoMR
27 273.2 82.4 310.1 autoMR
28 207.7 8.6 192.8 autoMR
29 243.2 12.3 169.2 autoMR
30 263.6 21.1 147.0 autoMR
31 303.2 17.1 120.3 autoMR
32 261.2 113.1 312.0 autoMR
33 280.4 97.0 146.9 autoMR
34 41.4 169.2 274.6 autoMR
35 91.7 61.9 322.9 autoMR
36 93.9 69.4 316.4 autoMR
37 19.5 160.7 271.1 autoMR
38 26.1 163.2 267.1 autoMR
39 90.6 107.5 123.3 autoMR
40 62.4 163.0 301.1 autoMR
41 273.0 114.5 130.3 autoMR
42 52.4 166.1 281.8 autoMR
43 171.7 173.1 230.0 autoMR
44 260.4 71.5 327.7 autoMR
45 272.1 24.2 142.1 autoMR
46 192.8 2.4 46.8 autoMR
47 214.8 8.0 25.9 autoMR
SET #15 of 32 TRIAL #1 of 47
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1367
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.0065 (4.70)
Highest Score (Z-score): 40.5423 (5.22)
Lowest Score (Z-score): -1.61337 (-3.75)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.431 0.010 0.958 40.5643 5.23
2 0.442 0.022 0.957 39.9703 5.10
3 0.445 0.719 0.821 36.4076 4.34
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.564295
2 39.970341
3 36.407572
4 36.384018
5 34.909070
6 34.893412
7 34.547911
8 34.522029
9 34.237836
10 34.188034
11 33.438684
12 33.410909
13 33.124268
14 33.095530
15 33.057274
16 32.717164
17 32.709080
18 32.703256
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #1 of 47
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #1 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.431 0.010 0.958 +29.74 5.23 0 2 40.56/ 40.56
2 3 0.445 0.719 0.821 +26.96 4.34 7 2 36.41/ 36.41
3 10 0.137 0.479 0.946 +25.99 3.87 10 2 34.19/ 34.24
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.735885 2
2 26.956031 2
3 25.988214 2
$$
SET #15 of 32 TRIAL #2 of 47
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5795
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.6429 (4.56)
Highest Score (Z-score): 36.0036 (4.25)
Lowest Score (Z-score): -0.845936 (-3.84)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.325 0.797 0.154 36.0898 4.27
2 0.532 0.949 0.964 35.6552 4.17
3 0.531 0.948 0.963 35.6396 4.17
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.089812
2 35.655192
3 35.639635
4 34.725515
5 33.926692
6 33.924819
7 33.906525
8 33.768175
9 33.425752
10 33.373476
11 33.043637
12 33.024867
13 32.921707
14 32.562442
15 32.549820
16 32.549774
17 32.549524
18 32.493882
19 32.486324
20 32.389979
21 32.362445
22 32.339008
23 32.307607
24 32.109011
25 32.046103
26 32.023167
27 32.017449
28 32.015214
29 32.001354
30 31.805319
31 31.726710
32 31.706702
33 31.680674
34 31.610941
35 31.572535
36 31.551168
37 31.543604
38 31.528049
39 31.521584
40 31.505553
41 31.488858
42 31.481379
43 31.479935
44 31.447836
45 31.320688
46 31.083940
47 31.078353
48 30.914169
49 30.908777
50 30.889362
51 30.868563
52 30.836047
53 30.827745
54 30.824416
55 30.794049
56 30.790076
57 30.754898
58 30.673983
59 30.636804
60 30.628766
61 30.580905
62 30.428861
63 30.407856
64 30.397606
65 30.383577
66 30.358041
67 30.330280
68 30.319709
69 30.236188
70 30.171314
71 30.128632
72 30.117520
73 30.111858
74 30.008163
75 29.998291
76 29.973084
77 29.918552
78 29.887678
79 29.861834
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #2 of 47
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #2 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.531 0.948 0.963 +26.83 4.17 0 2 35.64/ 35.66
2 1 0.325 0.797 0.154 +26.75 4.27 7 1 36.09/ 36.09
3 4 0.285 0.888 0.468 +26.00 3.97 13 1 34.73/ 34.73
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.833385 2
2 26.750542 1
3 26.004032 1
$$
SET #15 of 32 TRIAL #3 of 47
----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3377
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4784 (4.51)
Highest Score (Z-score): 34.0115 (4.11)
Lowest Score (Z-score): -4.4527 (-4.42)
Finding symmetry equivalents...
Done
1104 unique interpolated peaks in FTF
Storing points...
Done
1104 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.424 0.155 0.080 34.0962 4.13
2 0.423 0.154 0.079 34.0669 4.12
3 0.263 0.981 0.506 33.9594 4.10
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.096203
2 34.066941
3 33.959396
4 33.816167
5 33.548963
6 33.015887
7 32.993330
8 32.812858
9 32.798137
10 32.543897
11 32.366665
12 31.437954
13 31.411472
14 31.310393
15 31.304042
16 31.293326
17 31.133667
18 31.063947
19 30.624729
20 30.590098
21 30.225540
22 30.178107
23 30.136890
24 30.021200
25 29.813851
26 29.605036
27 29.577861
28 29.489874
29 29.475325
30 29.473009
31 29.456546
32 29.401488
33 29.344561
34 29.325007
35 29.204858
36 29.204355
37 29.190787
38 29.139439
39 29.121713
40 29.099047
41 29.030526
42 29.003649
43 28.978012
44 28.966620
45 28.917944
46 28.914230
47 28.896237
48 28.871811
49 28.857156
50 28.850904
51 28.842318
52 28.819106
53 28.812160
54 28.712289
55 28.636863
56 28.567422
57 28.550970
58 28.511281
59 28.440317
60 28.428910
61 28.423009
62 28.414611
63 28.390983
64 28.383945
65 28.306486
66 28.298678
67 28.278125
68 28.186193
69 28.184600
70 28.172103
71 28.155943
72 28.125097
73 28.103286
74 28.099926
75 28.088162
76 28.082387
77 28.076388
78 28.074181
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #3 of 47
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #3 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.424 0.155 0.080 +26.22 4.13 0 2 34.10/ 34.10
2 4 0.655 0.041 0.036 +25.56 4.06 6 1 33.82/ 33.82
3 5 0.900 0.489 0.988 +25.55 4.00 10 2 33.55/ 33.55
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.219133 2
2 25.559963 1
3 25.554123 2
$$
SET #15 of 32 TRIAL #4 of 47
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.832
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4604 (4.64)
Highest Score (Z-score): 35.8497 (4.39)
Lowest Score (Z-score): -2.26482 (-3.82)
Finding symmetry equivalents...
Done
1059 unique interpolated peaks in FTF
Storing points...
Done
1059 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.534 0.944 0.965 35.9561 4.42
2 0.532 0.942 0.964 35.8927 4.40
3 0.398 0.780 0.567 35.2493 4.27
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.956070
2 35.892731
3 35.249250
4 34.270755
5 33.816487
6 33.585007
7 33.557947
8 33.163460
9 32.250301
10 32.008212
11 31.757001
12 31.743301
13 31.661802
14 31.642941
15 31.264405
16 31.235686
17 31.231603
18 31.151692
19 31.144706
20 31.141611
21 31.115437
22 31.060393
23 31.005047
24 30.964574
25 30.962724
26 30.921712
27 30.905828
28 30.743205
29 30.728624
30 30.721603
31 30.721368
32 30.679692
33 30.671053
34 30.671033
35 30.640311
36 30.627971
37 30.598393
38 30.594208
39 30.498149
40 30.199506
41 30.191107
42 30.172665
43 29.793372
44 29.774186
45 29.759706
46 29.683505
47 29.678283
48 29.654684
49 29.620571
50 29.613696
51 29.568007
52 29.503542
53 29.456670
54 29.436124
55 29.372491
56 29.372247
57 29.368895
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #4 of 47
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #4 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.398 0.780 0.567 +26.70 4.27 0 1 35.25/ 35.25
2 2 0.532 0.942 0.964 +26.31 4.40 10 2 35.89/ 35.96
3 4 0.278 0.981 0.001 +25.38 4.05 13 1 34.27/ 34.27
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.698404 1
2 26.308071 2
3 25.380635 1
$$
SET #15 of 32 TRIAL #5 of 47
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0929
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.4565 (4.60)
Highest Score (Z-score): 39.3447 (5.19)
Lowest Score (Z-score): -2.58606 (-3.92)
Finding symmetry equivalents...
Done
949 unique interpolated peaks in FTF
Storing points...
Done
949 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 13 sites over 67.5% of top
13 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.430 0.017 0.962 39.4568 5.22
2 0.419 0.004 0.958 38.7592 5.07
3 0.135 0.489 0.952 35.2449 4.30
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.456834
2 38.759181
3 35.244936
4 35.229996
5 33.361907
6 33.341486
7 33.131532
8 32.783382
9 32.737490
10 32.567347
11 32.553315
12 31.832536
13 31.827477
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #5 of 47
0% 100%
|==| DONE
Top 13 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #5 of 47
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.430 0.017 0.962 +28.75 5.22 0 2 39.46/ 39.46
2 4 0.135 0.488 0.952 +26.86 4.30 10 2 35.23/ 35.24
3 7 0.676 0.038 0.886 +24.60 3.84 6 1 33.13/ 33.13
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.751975 2
2 26.857854 2
3 24.599605 1
$$
SET #15 of 32 TRIAL #6 of 47
----------------------------
Search Euler = 272.3 15.5 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6756
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.7642 (4.48)
Highest Score (Z-score): 33.1752 (4.11)
Lowest Score (Z-score): -6.02209 (-4.64)
Finding symmetry equivalents...
Done
1141 unique interpolated peaks in FTF
Storing points...
Done
1141 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.643 0.042 0.034 33.2741 4.14
2 0.895 0.489 0.985 32.2559 3.91
3 0.895 0.489 0.985 32.2502 3.91
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.274148
2 32.255928
3 32.250191
4 32.184104
5 31.755362
6 31.624628
7 31.617188
8 31.391735
9 31.118469
10 31.111687
11 31.080499
12 31.062792
13 31.046112
14 31.030324
15 30.918647
16 30.902269
17 30.873794
18 30.805084
19 30.753908
20 30.513738
21 30.449061
22 30.232939
23 30.191185
24 30.167703
25 30.135305
26 30.072650
27 29.927276
28 29.905605
29 29.842168
30 29.836202
31 29.816395
32 29.790609
33 29.566631
34 29.245317
35 29.234513
36 29.027839
37 28.915923
38 28.895631
39 28.853802
40 28.853252
41 28.791955
42 28.742839
43 28.641225
44 28.529822
45 28.454016
46 28.437236
47 28.314397
48 28.296243
49 28.279745
50 28.244681
51 28.163687
52 28.150873
53 28.099990
54 28.046053
55 27.985060
56 27.920819
57 27.897459
58 27.884296
59 27.847469
60 27.763576
61 27.703470
62 27.609698
63 27.582818
64 27.568510
65 27.566914
66 27.530822
67 27.530538
68 27.476355
69 27.450712
70 27.433944
71 27.402358
72 27.385639
73 27.369730
74 27.363386
75 27.361528
76 27.342075
77 27.337405
78 27.318023
79 27.304934
80 27.295801
81 27.281943
82 27.264707
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #6 of 47
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #6 of 47
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.643 0.042 0.034 +25.11 4.14 0 1 33.27/ 33.27
2 4 0.897 0.490 0.985 +24.09 3.89 9 3 32.18/ 32.26
3 10 0.364 0.516 0.022 +23.52 3.65 9 3 31.11/ 31.12
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.114440 1
2 24.090316 3
3 23.516589 3
$$
SET #15 of 32 TRIAL #7 of 47
----------------------------
Search Euler = 292.9 6.5 115.0, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2291
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3461 (4.58)
Highest Score (Z-score): 35.1647 (4.55)
Lowest Score (Z-score): -5.39939 (-4.31)
Finding symmetry equivalents...
Done
1008 unique interpolated peaks in FTF
Storing points...
Done
1008 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.432 0.148 0.076 35.3011 4.58
2 0.254 0.982 0.508 34.0154 4.30
3 0.255 0.983 0.509 34.0054 4.29
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.301128
2 34.015385
3 34.005420
4 33.403166
5 33.397671
6 33.385831
7 32.803629
8 32.744913
9 32.145114
10 31.871363
11 31.164886
12 31.132434
13 30.844250
14 30.811077
15 30.763682
16 30.755087
17 30.724415
18 30.701300
19 30.656306
20 30.550204
21 30.385636
22 30.253423
23 30.167861
24 29.776189
25 29.709930
26 29.658470
27 29.279871
28 29.117960
29 28.877755
30 28.858606
31 28.805481
32 28.748001
33 28.744019
34 28.718522
35 28.633866
36 28.541033
37 28.527130
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #7 of 47
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #7 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.432 0.148 0.076 +27.14 4.58 0 1 35.30/ 35.30
2 6 0.185 0.624 0.079 +25.57 4.16 10 2 33.39/ 33.40
3 2 0.254 0.982 0.508 +25.15 4.30 13 2 34.02/ 34.02
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.138059 1
2 25.570397 2
3 25.146180 2
$$
SET #15 of 32 TRIAL #8 of 47
----------------------------
Search Euler = 327.3 8.7 82.4, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3218
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4532 (4.51)
Highest Score (Z-score): 34.4178 (4.42)
Lowest Score (Z-score): -5.00165 (-4.31)
Finding symmetry equivalents...
Done
1010 unique interpolated peaks in FTF
Storing points...
Done
1010 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.436 0.152 0.076 34.5177 4.45
2 0.193 0.626 0.076 33.3851 4.19
3 0.255 0.984 0.505 31.8305 3.85
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.517731
2 33.385062
3 31.830491
4 31.817463
5 31.190724
6 31.188105
7 31.153142
8 30.662455
9 30.591694
10 30.559512
11 30.449865
12 30.445398
13 29.912687
14 29.775083
15 29.746929
16 29.741931
17 29.666013
18 29.605510
19 29.589419
20 29.534238
21 29.527443
22 29.498323
23 29.491896
24 29.483784
25 29.449343
26 29.446692
27 29.422752
28 29.188445
29 29.079087
30 29.041766
31 29.039184
32 28.998944
33 28.854632
34 28.844879
35 28.832944
36 28.804219
37 28.798526
38 28.651099
39 28.516710
40 28.477945
41 28.453450
42 28.430027
43 28.421629
44 28.395012
45 28.372577
46 28.252579
47 28.249193
48 28.243785
49 28.168321
50 28.141669
51 28.120515
52 28.084447
53 28.062987
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #8 of 47
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #8 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.436 0.152 0.076 +26.51 4.45 0 1 34.52/ 34.52
2 2 0.193 0.626 0.076 +25.31 4.19 10 1 33.39/ 33.39
3 4 0.254 0.983 0.504 +23.15 3.85 13 2 31.82/ 31.83
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.510854 1
2 25.314692 1
3 23.146374 2
$$
SET #15 of 32 TRIAL #9 of 47
----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4303
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7646 (4.71)
Highest Score (Z-score): 34.3502 (4.37)
Lowest Score (Z-score): -4.95863 (-3.98)
Finding symmetry equivalents...
Done
1159 unique interpolated peaks in FTF
Storing points...
Done
1159 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.395 0.782 0.565 34.4346 4.39
2 0.529 0.934 0.962 33.7527 4.25
3 0.528 0.933 0.962 33.7456 4.25
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.434587
2 33.752690
3 33.745621
4 32.635850
5 32.561773
6 32.322458
7 31.967975
8 31.452310
9 31.444349
10 31.419896
11 31.331965
12 30.854498
13 30.761547
14 30.735245
15 30.710569
16 30.698080
17 30.594632
18 30.526961
19 30.514975
20 30.492141
21 30.451151
22 30.416254
23 30.410243
24 30.214486
25 30.208394
26 30.154799
27 30.152130
28 30.077886
29 30.031398
30 30.014685
31 30.002730
32 29.935757
33 29.890201
34 29.791814
35 29.778664
36 29.646008
37 29.640174
38 29.383179
39 29.337505
40 29.143506
41 29.129705
42 29.100242
43 28.851418
44 28.847903
45 28.812869
46 28.743007
47 28.373351
48 28.369185
49 28.362119
50 28.250669
51 28.166308
52 28.164026
53 28.150150
54 28.134063
55 28.128822
56 28.110857
57 28.038225
58 28.011841
59 28.008926
60 28.003996
61 27.940437
62 27.915625
63 27.854755
64 27.801906
65 27.759762
66 27.741611
67 27.738695
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #9 of 47
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #9 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.395 0.782 0.565 +26.11 4.39 0 1 34.43/ 34.43
2 3 0.528 0.933 0.962 +24.01 4.25 10 2 33.75/ 33.75
3 4 0.745 0.376 0.987 +23.71 4.01 13 3 32.64/ 32.64
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.111452 1
2 24.005137 2
3 23.710395 3
$$
SET #15 of 32 TRIAL #10 of 47
-----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5562
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2157 (4.82)
Highest Score (Z-score): 37.5096 (5.04)
Lowest Score (Z-score): -4.16409 (-3.61)
Finding symmetry equivalents...
Done
1002 unique interpolated peaks in FTF
Storing points...
Done
1002 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.428 0.003 0.952 37.7087 5.08
2 0.427 0.002 0.952 37.6661 5.07
3 0.842 0.950 0.510 34.0055 4.31
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.708661
2 37.666122
3 34.005472
4 33.954072
5 33.111211
6 32.724130
7 32.158836
8 32.147222
9 31.563330
10 31.192445
11 31.034300
12 30.491737
13 30.400398
14 30.144086
15 29.998464
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #10 of 47
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #10 of 47
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.428 0.003 0.952 +26.99 5.08 0 2 37.71/ 37.71
2 4 0.842 0.949 0.510 +25.08 4.30 16 2 33.95/ 34.01
3 5 0.434 0.766 0.901 +24.12 4.13 5 1 33.11/ 33.11
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.990442 2
2 25.080493 2
3 24.118171 1
$$
SET #15 of 32 TRIAL #11 of 47
-----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2704
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5852 (4.85)
Highest Score (Z-score): 35.062 (4.42)
Lowest Score (Z-score): -8.25349 (-4.50)
Finding symmetry equivalents...
Done
986 unique interpolated peaks in FTF
Storing points...
Done
986 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.437 0.968 0.979 35.1887 4.45
2 0.437 0.967 0.978 35.1489 4.44
3 0.692 0.866 0.895 33.2206 4.05
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.188706
2 35.148897
3 33.220633
4 33.166701
5 32.919825
6 32.850382
7 32.838440
8 32.811771
9 32.656314
10 32.311070
11 31.712523
12 31.707999
13 31.694172
14 31.501467
15 31.488243
16 31.442621
17 31.405405
18 30.815557
19 30.004242
20 29.964412
21 29.759304
22 29.758365
23 29.737470
24 29.715099
25 29.635048
26 29.604694
27 29.586174
28 29.441086
29 29.372266
30 29.242888
31 29.240218
32 28.946455
33 28.811925
34 28.751627
35 28.685835
36 28.679855
37 28.658978
38 28.622101
39 28.545873
40 28.361881
41 28.348234
42 28.313905
43 28.222216
44 28.210243
45 28.169932
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #11 of 47
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #11 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.437 0.968 0.979 +23.65 4.45 0 2 35.19/ 35.19
2 9 0.958 0.646 0.844 +22.69 3.93 9 1 32.66/ 32.66
3 6 0.413 0.236 0.159 +22.63 3.97 7 1 32.85/ 32.85
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.653382 2
2 22.689494 1
3 22.631279 1
$$
SET #15 of 32 TRIAL #12 of 47
-----------------------------
Search Euler = 90.8 117.9 142.8, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0987
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1843 (4.72)
Highest Score (Z-score): 34.9285 (4.60)
Lowest Score (Z-score): -4.585 (-3.76)
Finding symmetry equivalents...
Done
942 unique interpolated peaks in FTF
Storing points...
Done
942 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.433 0.021 0.964 35.1657 4.65
2 0.433 0.021 0.964 35.1576 4.65
3 0.140 0.503 0.951 30.8028 3.73
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.165665
2 35.157622
3 30.802765
4 30.778932
5 30.735686
6 30.694650
7 30.693746
8 30.598907
9 30.597736
10 30.356128
11 30.351927
12 30.113817
13 29.872452
14 29.854803
15 29.713356
16 29.603195
17 29.421713
18 29.208339
19 29.201563
20 29.169937
21 29.153562
22 29.125193
23 29.063597
24 29.047757
25 29.010740
26 28.985785
27 28.968193
28 28.967490
29 28.964194
30 28.953484
31 28.651408
32 28.614686
33 28.537194
34 28.503903
35 28.471258
36 28.089912
37 28.054965
38 28.025249
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #12 of 47
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #12 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.433 0.021 0.964 +25.17 4.65 0 2 35.16/ 35.17
2 9 0.063 0.689 0.986 +22.58 3.69 8 2 30.60/ 30.60
3 7 0.834 0.960 0.513 +22.11 3.71 16 2 30.69/ 30.69
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.173421 2
2 22.583862 2
3 22.107835 2
$$
SET #15 of 32 TRIAL #13 of 47
-----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8403
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.847 (4.65)
Highest Score (Z-score): 33.8013 (4.29)
Lowest Score (Z-score): -7.4242 (-4.58)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.751 0.847 0.796 33.9152 4.32
2 0.751 0.848 0.796 33.8988 4.31
3 0.289 0.962 0.104 32.8031 4.08
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.915221
2 33.898820
3 32.803052
4 32.585213
5 32.183647
6 31.881338
7 31.867216
8 31.866207
9 31.861833
10 31.502609
11 30.859481
12 30.850853
13 30.585905
14 30.572924
15 30.317519
16 30.305715
17 30.181237
18 29.934250
19 29.566917
20 29.556601
21 29.416198
22 28.670774
23 28.645295
24 28.641300
25 28.634822
26 28.615449
27 28.522116
28 28.498507
29 28.441706
30 28.369491
31 28.336197
32 28.260084
33 28.036906
34 28.000286
35 27.948774
36 27.944596
37 27.931216
38 27.854603
39 27.752534
40 27.712783
41 27.683795
42 27.657276
43 27.627344
44 27.620521
45 27.490919
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #13 of 47
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #13 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.751 0.847 0.796 +25.04 4.32 0 2 33.92/ 33.92
2 4 0.491 0.706 0.061 +23.76 4.03 9 1 32.59/ 32.59
3 3 0.289 0.962 0.104 +23.38 4.08 12 1 32.80/ 32.80
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.035803 2
2 23.764840 1
3 23.375508 1
$$
SET #15 of 32 TRIAL #14 of 47
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6956
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4692 (4.70)
Highest Score (Z-score): 36.2449 (4.85)
Lowest Score (Z-score): -4.75844 (-3.88)
Finding symmetry equivalents...
Done
996 unique interpolated peaks in FTF
Storing points...
Done
996 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.435 0.008 0.946 36.3800 4.88
2 0.463 0.722 0.819 35.0720 4.60
3 0.462 0.721 0.819 35.0271 4.59
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.380034
2 35.072027
3 35.027079
4 34.306332
5 32.658503
6 31.139540
7 31.060044
8 31.017259
9 30.103020
10 30.073203
11 29.965774
12 29.952154
13 29.734520
14 29.731219
15 29.580377
16 29.554490
17 29.454531
18 28.950886
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #14 of 47
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #14 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.435 0.008 0.946 +26.16 4.88 0 1 36.38/ 36.38
2 2 0.463 0.722 0.819 +25.84 4.60 7 3 35.07/ 35.07
3 5 0.439 0.763 0.901 +23.44 4.08 5 1 32.66/ 32.66
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.163407 1
2 25.837862 3
3 23.437257 1
$$
SET #15 of 32 TRIAL #15 of 47
-----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4944
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7287 (4.56)
Highest Score (Z-score): 32.1726 (4.05)
Lowest Score (Z-score): -4.48006 (-4.00)
Finding symmetry equivalents...
Done
901 unique interpolated peaks in FTF
Storing points...
Done
901 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.526 0.429 0.095 32.2546 4.06
2 0.805 0.823 0.007 32.0735 4.03
3 0.805 0.823 0.007 32.0652 4.02
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.254550
2 32.073514
3 32.065237
4 31.620954
5 31.601100
6 31.377991
7 30.784234
8 30.771097
9 30.701032
10 30.619835
11 30.580585
12 30.576930
13 30.503628
14 30.049556
15 30.016317
16 30.000815
17 29.616490
18 29.588197
19 29.587158
20 29.567234
21 28.996288
22 28.986593
23 28.744321
24 28.652633
25 28.637697
26 28.618871
27 28.589409
28 28.547072
29 28.524859
30 28.501764
31 28.451690
32 28.384844
33 28.248173
34 28.221369
35 28.211629
36 28.173381
37 27.992928
38 27.888562
39 27.831278
40 27.672028
41 27.665455
42 27.491303
43 27.433228
44 27.373714
45 27.263720
46 27.165119
47 27.162676
48 27.136504
49 27.098592
50 27.059680
51 27.059606
52 27.058345
53 27.049757
54 27.040043
55 27.025099
56 26.990130
57 26.895819
58 26.889646
59 26.874730
60 26.853229
61 26.852285
62 26.848812
63 26.845266
64 26.838032
65 26.832777
66 26.819639
67 26.801202
68 26.783924
69 26.718776
70 26.612488
71 26.606195
72 26.564924
73 26.522880
74 26.479000
75 26.403000
76 26.398086
77 26.340291
78 26.322373
79 26.297180
80 26.279851
81 26.270815
82 26.262038
83 26.262017
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #15 of 47
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #15 of 47
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.526 0.429 0.095 +23.57 4.06 0 1 32.25/ 32.25
2 3 0.805 0.823 0.007 +23.39 4.02 8 2 32.07/ 32.07
3 8 0.008 0.541 0.170 +22.97 3.74 9 2 30.77/ 30.78
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.567206 1
2 23.385485 2
3 22.970660 2
$$
SET #15 of 32 TRIAL #16 of 47
-----------------------------
Search Euler = 314.0 15.9 103.2, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3731
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1108 (4.44)
Highest Score (Z-score): 32.5928 (4.17)
Lowest Score (Z-score): -4.66352 (-4.23)
Finding symmetry equivalents...
Done
1111 unique interpolated peaks in FTF
Storing points...
Done
1111 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.998 0.430 0.061 32.7704 4.21
2 0.065 0.025 0.012 31.3397 3.88
3 0.414 0.162 0.083 30.5189 3.70
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.770442
2 31.339658
3 30.518935
4 30.510236
5 30.027565
6 30.014143
7 29.667699
8 29.644200
9 29.621756
10 29.621368
11 29.546893
12 29.476604
13 29.455830
14 29.446004
15 29.438169
16 29.428309
17 29.129900
18 29.020961
19 29.020871
20 28.967028
21 28.935531
22 28.930934
23 28.899932
24 28.883124
25 28.865451
26 28.645867
27 28.635071
28 28.595308
29 28.586427
30 28.408875
31 28.408153
32 28.388454
33 28.344678
34 28.343986
35 28.132110
36 28.123464
37 28.078340
38 28.077686
39 27.844932
40 27.800081
41 27.754860
42 27.744464
43 27.644954
44 27.518877
45 27.487669
46 27.469650
47 27.466474
48 27.464006
49 27.360887
50 27.312747
51 27.301118
52 27.234443
53 27.188015
54 27.170158
55 27.134194
56 27.093254
57 26.920341
58 26.866657
59 26.855397
60 26.817922
61 26.813735
62 26.812301
63 26.753491
64 26.729262
65 26.729184
66 26.727823
67 26.725702
68 26.713446
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #16 of 47
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #16 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.998 0.430 0.061 +24.38 4.21 0 1 32.77/ 32.77
2 2 0.065 0.025 0.012 +22.47 3.88 9 1 31.34/ 31.34
3 4 0.415 0.163 0.083 +21.96 3.70 11 2 30.51/ 30.52
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.375526 1
2 22.471053 1
3 21.958416 2
$$
SET #15 of 32 TRIAL #17 of 47
-----------------------------
Search Euler = 277.5 115.5 145.9, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9501
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4166 (4.75)
Highest Score (Z-score): 33.3236 (4.19)
Lowest Score (Z-score): -8.38747 (-4.59)
Finding symmetry equivalents...
Done
1054 unique interpolated peaks in FTF
Storing points...
Done
1054 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.402 0.233 0.165 33.4239 4.21
2 0.402 0.233 0.165 33.3723 4.20
3 0.698 0.863 0.894 32.0548 3.92
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.423934
2 33.372256
3 32.054817
4 32.048541
5 31.778732
6 31.607662
7 31.599319
8 31.518260
9 31.466524
10 31.010826
11 31.010259
12 30.955350
13 30.952466
14 30.466161
15 30.447670
16 30.247940
17 30.245006
18 30.064604
19 29.502141
20 29.467680
21 29.118517
22 29.094810
23 28.926356
24 28.903217
25 28.857107
26 28.816752
27 28.786194
28 28.743220
29 28.670362
30 28.650786
31 28.634106
32 28.505607
33 28.463836
34 28.420852
35 28.420285
36 28.410781
37 28.403266
38 28.390030
39 28.386011
40 28.378923
41 28.359600
42 28.257706
43 28.225633
44 28.194626
45 28.123123
46 28.064630
47 28.063670
48 28.041755
49 28.037030
50 28.017306
51 28.011731
52 28.005094
53 27.989758
54 27.967775
55 27.955547
56 27.932310
57 27.817194
58 27.744841
59 27.732257
60 27.730079
61 27.662338
62 27.652005
63 27.540034
64 27.409963
65 27.355938
66 27.274647
67 27.268111
68 27.255744
69 27.240901
70 27.176721
71 27.151463
72 27.049100
73 27.035092
74 27.026143
75 26.956436
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #17 of 47
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #17 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.402 0.233 0.165 +23.63 4.21 0 2 33.42/ 33.42
2 9 0.748 0.980 0.464 +23.21 3.80 14 1 31.47/ 31.47
3 5 0.964 0.347 0.107 +22.94 3.87 11 1 31.78/ 31.78
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.633511 2
2 23.211309 1
3 22.938805 1
$$
SET #15 of 32 TRIAL #18 of 47
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7675
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9345 (4.84)
Highest Score (Z-score): 34.8358 (4.53)
Lowest Score (Z-score): -8.73315 (-4.48)
Finding symmetry equivalents...
Done
928 unique interpolated peaks in FTF
Storing points...
Done
928 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.770 0.895 0.521 34.9774 4.56
2 0.226 0.856 0.523 34.0844 4.37
3 0.227 0.857 0.523 34.0803 4.37
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.977366
2 34.084412
3 34.080279
4 33.773672
5 33.231651
6 33.172987
7 32.927970
8 32.326347
9 31.998757
10 31.422232
11 31.405168
12 30.496242
13 30.169425
14 30.152516
15 29.936471
16 29.663216
17 29.404085
18 29.101964
19 29.057216
20 28.968015
21 28.960239
22 28.910064
23 28.900434
24 28.862515
25 28.768543
26 28.764971
27 28.762479
28 28.429045
29 28.350107
30 28.334954
31 28.308626
32 28.299906
33 28.055394
34 28.055273
35 28.049909
36 28.042163
37 28.040294
38 28.016364
39 28.002272
40 27.964777
41 27.909047
42 27.891117
43 27.885906
44 27.883108
45 27.867166
46 27.840744
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #18 of 47
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #18 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.226 0.856 0.523 +24.34 4.37 0 2 34.08/ 34.08
2 4 0.183 0.965 0.400 +24.15 4.31 5 1 33.77/ 33.77
3 1 0.770 0.895 0.521 +24.05 4.56 10 1 34.98/ 34.98
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.344266 2
2 24.147047 1
3 24.045095 1
$$
SET #15 of 32 TRIAL #19 of 47
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0646
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6987 (4.69)
Highest Score (Z-score): 32.9429 (4.32)
Lowest Score (Z-score): -7.12736 (-4.23)
Finding symmetry equivalents...
Done
984 unique interpolated peaks in FTF
Storing points...
Done
984 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.438 0.149 0.078 33.0168 4.34
2 0.427 0.146 0.071 32.7185 4.27
3 0.697 0.485 0.783 32.3830 4.20
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.016816
2 32.718452
3 32.382959
4 32.365802
5 32.364920
6 32.339478
7 31.967731
8 31.944758
9 31.913476
10 31.676597
11 31.216572
12 31.170208
13 31.126393
14 31.126356
15 31.060226
16 30.739960
17 30.570585
18 30.212188
19 30.146303
20 29.675649
21 29.637751
22 29.558039
23 29.270595
24 29.069057
25 29.017219
26 28.829969
27 28.539261
28 28.506402
29 28.378058
30 28.328138
31 28.123922
32 28.104068
33 28.003744
34 27.877365
35 27.715284
36 27.695506
37 27.675347
38 27.637067
39 27.542215
40 27.527066
41 27.504434
42 27.481818
43 27.465630
44 27.438861
45 27.438003
46 27.433232
47 27.369124
48 27.340051
49 27.318785
50 27.226520
51 27.222992
52 26.954972
53 26.952891
54 26.811277
55 26.758233
56 26.745897
57 26.730717
58 26.664923
59 26.525522
60 26.517308
61 26.492514
62 26.487454
63 26.476339
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #19 of 47
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #19 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.438 0.149 0.078 +24.46 4.34 0 2 33.02/ 33.02
2 6 0.190 0.629 0.077 +24.36 4.19 9 3 32.34/ 32.36
3 4 0.698 0.485 0.784 +23.67 4.20 12 2 32.37/ 32.38
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.464763 2
2 24.359201 3
3 23.670463 2
$$
SET #15 of 32 TRIAL #20 of 47
-----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.222
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4651 (4.75)
Highest Score (Z-score): 32.8105 (4.29)
Lowest Score (Z-score): -6.25238 (-3.94)
Finding symmetry equivalents...
Done
906 unique interpolated peaks in FTF
Storing points...
Done
906 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.644 0.490 0.960 32.8636 4.30
2 0.429 0.032 0.975 32.5360 4.23
3 0.429 0.030 0.974 32.4968 4.22
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.863574
2 32.535982
3 32.496816
4 32.082182
5 30.756217
6 30.703022
7 29.900481
8 29.819082
9 29.311878
10 28.628788
11 28.621228
12 28.257022
13 27.905090
14 27.904360
15 27.896285
16 27.795119
17 27.792615
18 27.778041
19 27.730718
20 27.637154
21 27.508884
22 27.451541
23 27.445817
24 27.360463
25 27.312805
26 27.200189
27 27.154170
28 27.151280
29 27.129541
30 27.091289
31 27.091169
32 27.070638
33 27.059523
34 27.058526
35 27.048828
36 26.937791
37 26.906128
38 26.888762
39 26.883834
40 26.879152
41 26.789576
42 26.721449
43 26.707441
44 26.530716
45 26.470452
46 26.397619
47 26.385136
48 26.365112
49 26.291435
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #20 of 47
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #20 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.644 0.490 0.960 +23.17 4.30 0 1 32.86/ 32.86
2 2 0.429 0.032 0.975 +22.76 4.23 8 2 32.54/ 32.54
3 4 0.135 0.499 0.957 +22.73 4.13 10 1 32.08/ 32.08
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.174802 1
2 22.759321 2
3 22.730459 1
$$
SET #15 of 32 TRIAL #21 of 47
-----------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7496
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6004 (4.86)
Highest Score (Z-score): 32.9269 (4.19)
Lowest Score (Z-score): -7.70575 (-4.18)
Finding symmetry equivalents...
Done
970 unique interpolated peaks in FTF
Storing points...
Done
970 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.401 0.237 0.169 32.9564 4.19
2 0.404 0.239 0.169 32.9441 4.19
3 0.435 0.960 0.970 31.7859 3.95
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.956392
2 32.944098
3 31.785913
4 31.764010
5 31.735698
6 31.416385
7 31.017622
8 30.486595
9 30.406767
10 30.315079
11 30.176547
12 30.135495
13 30.121949
14 30.099774
15 29.985944
16 29.964257
17 29.720746
18 29.701102
19 29.662702
20 29.619487
21 29.600254
22 29.584442
23 29.346969
24 29.079918
25 29.022379
26 28.917402
27 28.743531
28 28.738645
29 28.706233
30 28.679950
31 28.670165
32 28.521389
33 28.437827
34 28.379959
35 28.378771
36 28.347734
37 28.311897
38 27.843586
39 27.812352
40 27.800710
41 27.776493
42 27.686893
43 27.674762
44 27.515074
45 27.384289
46 27.378761
47 27.355671
48 27.313824
49 27.307435
50 27.296036
51 27.208256
52 27.195902
53 27.190918
54 27.078351
55 27.073526
56 27.053957
57 27.035870
58 27.034190
59 27.015333
60 27.007496
61 26.975739
62 26.925819
63 26.925080
64 26.924633
65 26.918959
66 26.912992
67 26.911105
68 26.879827
69 26.845331
70 26.839379
71 26.796886
72 26.795742
73 26.770061
74 26.768718
75 26.766204
76 26.759411
77 26.751655
78 26.729314
79 26.700214
80 26.632805
81 26.516583
82 26.502623
83 26.425590
84 26.393211
85 26.389703
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #21 of 47
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #21 of 47
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.401 0.237 0.169 +23.19 4.19 0 2 32.96/ 32.96
2 10 0.486 0.805 0.906 +20.71 3.65 11 1 30.32/ 30.32
3 12 0.960 0.657 0.841 +20.71 3.61 12 2 30.14/ 30.14
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.188353 2
2 20.714348 1
3 20.708306 2
$$
SET #15 of 32 TRIAL #22 of 47
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2243
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5495 (4.78)
Highest Score (Z-score): 33.8827 (4.46)
Lowest Score (Z-score): -10.9338 (-4.91)
Finding symmetry equivalents...
Done
952 unique interpolated peaks in FTF
Storing points...
Done
952 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.771 0.893 0.520 34.1436 4.51
2 0.771 0.893 0.520 34.0947 4.50
3 0.236 0.856 0.518 32.9522 4.26
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.143631
2 34.094716
3 32.952215
4 32.941809
5 32.434540
6 32.413822
7 32.370706
8 32.308326
9 31.437009
10 31.244373
11 31.233172
12 30.837706
13 30.261878
14 30.260660
15 29.822912
16 29.326673
17 28.605855
18 28.589590
19 28.470916
20 28.461136
21 28.432994
22 28.428547
23 28.402450
24 28.359773
25 28.359273
26 28.231940
27 28.223487
28 28.211775
29 28.205023
30 28.196649
31 28.186807
32 28.151852
33 28.140793
34 28.015276
35 28.000312
36 27.989678
37 27.986424
38 27.768829
39 27.766236
40 27.762492
41 27.719664
42 27.591911
43 27.567013
44 27.442811
45 27.423216
46 27.322223
47 27.303347
48 27.277546
49 27.263885
50 27.189981
51 27.189009
52 27.182385
53 27.180789
54 27.130547
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #22 of 47
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #22 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 8 0.489 0.792 0.575 +24.58 4.13 0 1 32.31/ 32.31
2 2 0.771 0.893 0.520 +23.15 4.50 6 2 34.09/ 34.14
3 4 0.234 0.855 0.518 +23.05 4.26 6 2 32.94/ 32.95
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.583918 1
2 23.145547 2
3 23.046568 2
$$
SET #15 of 32 TRIAL #23 of 47
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.599
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6215 (4.75)
Highest Score (Z-score): 36.4189 (5.01)
Lowest Score (Z-score): -8.38719 (-4.43)
Finding symmetry equivalents...
Done
1047 unique interpolated peaks in FTF
Storing points...
Done
1047 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 19 sites over 67.5% of top
19 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.408 0.879 0.147 36.4967 5.03
2 0.408 0.879 0.147 36.4900 5.03
3 0.128 0.526 0.966 34.3528 4.58
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.496688
2 36.489998
3 34.352848
4 34.321746
5 31.491364
6 31.468313
7 30.742882
8 30.727696
9 30.711331
10 30.687432
11 30.070952
12 30.031864
13 30.026661
14 29.514925
15 29.505169
16 29.008781
17 28.880110
18 28.829586
19 28.828985
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #23 of 47
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #23 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.408 0.879 0.147 +26.91 5.03 0 2 36.49/ 36.50
2 4 0.129 0.526 0.967 +23.61 4.57 7 2 34.32/ 34.35
3 10 0.659 0.036 0.459 +20.77 3.81 8 3 30.69/ 30.71
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.910741 2
2 23.605547 2
3 20.771392 3
$$
SET #15 of 32 TRIAL #24 of 47
-----------------------------
Search Euler = 39.9 162.7 285.0, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6247
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0451 (4.48)
Highest Score (Z-score): 32.664 (4.38)
Lowest Score (Z-score): -8.11301 (-4.73)
Finding symmetry equivalents...
Done
995 unique interpolated peaks in FTF
Storing points...
Done
995 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.550 0.051 0.527 32.8079 4.41
2 0.559 0.107 0.020 30.9863 4.01
3 0.864 0.414 0.779 30.8961 3.99
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.807944
2 30.986279
3 30.896093
4 30.874043
5 30.846702
6 30.530107
7 29.597548
8 29.457820
9 29.456438
10 29.437206
11 29.426355
12 29.276217
13 29.116136
14 29.101130
15 28.805442
16 28.790296
17 28.702766
18 28.643792
19 28.311678
20 28.302084
21 28.122123
22 28.112312
23 28.021167
24 27.989374
25 27.901731
26 27.877989
27 27.856341
28 27.810370
29 27.673998
30 27.673518
31 27.543335
32 27.523724
33 27.514114
34 27.490097
35 27.258210
36 27.254522
37 27.244746
38 27.237706
39 27.203282
40 27.078550
41 27.069715
42 26.990379
43 26.862381
44 26.845891
45 26.823916
46 26.718102
47 26.697079
48 26.680558
49 26.676846
50 26.638378
51 26.597618
52 26.592031
53 26.584659
54 26.569199
55 26.568387
56 26.567900
57 26.562844
58 26.539331
59 26.536409
60 26.526288
61 26.507627
62 26.495921
63 26.418818
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #24 of 47
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #24 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.550 0.051 0.527 +23.09 4.41 0 1 32.81/ 32.81
2 2 0.559 0.107 0.020 +22.88 4.01 13 1 30.99/ 30.99
3 3 0.864 0.414 0.779 +22.32 3.99 8 3 30.90/ 30.90
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.094444 1
2 22.877226 1
3 22.321122 3
$$
SET #15 of 32 TRIAL #25 of 47
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4544
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8021 (4.65)
Highest Score (Z-score): 36.3266 (5.06)
Lowest Score (Z-score): -6.01585 (-4.05)
Finding symmetry equivalents...
Done
1007 unique interpolated peaks in FTF
Storing points...
Done
1007 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.716 0.827 0.800 36.4916 5.10
2 0.716 0.828 0.800 36.4909 5.10
3 0.716 0.827 0.801 36.4791 5.09
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.491610
2 36.490854
3 36.479082
4 34.865678
5 34.781119
6 34.713484
7 34.488569
8 33.821526
9 31.607691
10 31.598462
11 31.294080
12 31.261201
13 30.626956
14 30.016821
15 29.447059
16 29.404086
17 29.400834
18 29.142932
19 29.127562
20 28.898276
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #25 of 47
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #25 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.716 0.828 0.800 +27.67 5.10 0 3 36.49/ 36.49
2 5 0.237 0.202 0.039 +25.94 4.73 10 4 34.78/ 34.87
3 8 0.522 0.703 0.037 +25.49 4.52 8 1 33.82/ 33.82
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.672950 3
2 25.942005 4
3 25.487075 1
$$
SET #15 of 32 TRIAL #26 of 47
-----------------------------
Search Euler = 44.3 163.9 284.2, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0656
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0831 (4.49)
Highest Score (Z-score): 33.6199 (4.57)
Lowest Score (Z-score): -6.06839 (-4.26)
Finding symmetry equivalents...
Done
1011 unique interpolated peaks in FTF
Storing points...
Done
1011 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.556 0.113 0.021 33.6398 4.58
2 0.546 0.050 0.526 33.0209 4.44
3 0.536 0.059 0.537 32.4597 4.31
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.639767
2 33.020882
3 32.459746
4 31.522706
5 31.520662
6 31.167082
7 31.164121
8 31.100646
9 30.571804
10 29.988726
11 29.986316
12 29.974708
13 29.262630
14 29.143646
15 29.110153
16 29.089173
17 28.992442
18 28.758202
19 28.718690
20 28.692604
21 28.621228
22 28.464577
23 28.440638
24 28.369890
25 28.329442
26 28.264468
27 28.159131
28 28.155157
29 28.082236
30 28.076561
31 27.979626
32 27.830995
33 27.763321
34 27.693525
35 27.537555
36 27.479458
37 27.466333
38 27.462796
39 27.425270
40 27.386755
41 27.383396
42 27.364883
43 27.357913
44 27.344840
45 27.230431
46 27.229447
47 27.224923
48 27.187387
49 27.084556
50 27.042674
51 27.015943
52 26.997864
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #26 of 47
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #26 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.556 0.113 0.021 +25.49 4.58 0 1 33.64/ 33.64
2 2 0.546 0.050 0.526 +23.05 4.44 13 2 33.02/ 33.02
3 4 0.862 0.416 0.778 +22.91 4.11 10 2 31.52/ 31.52
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.492938 1
2 23.051538 2
3 22.911683 2
$$
SET #15 of 32 TRIAL #27 of 47
-----------------------------
Search Euler = 273.2 82.4 310.1, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8463
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7746 (4.54)
Highest Score (Z-score): 30.7343 (3.96)
Lowest Score (Z-score): -5.2614 (-3.97)
Finding symmetry equivalents...
Done
974 unique interpolated peaks in FTF
Storing points...
Done
974 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 123 sites over 67.5% of top
123 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.277 0.879 0.467 30.8844 3.99
2 0.277 0.879 0.467 30.8831 3.99
3 0.277 0.879 0.468 30.8635 3.98
#SITES = 123: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.884437
2 30.883122
3 30.863469
4 30.680373
5 30.441424
6 30.433918
7 30.290885
8 30.241157
9 30.187954
10 29.886032
11 29.747750
12 29.724806
13 29.651351
14 29.608989
15 29.486071
16 29.348899
17 29.297731
18 29.287425
19 29.157545
20 28.870927
21 28.693646
22 28.663495
23 28.630498
24 28.460820
25 28.419467
26 28.374386
27 28.206975
28 28.194364
29 28.053046
30 28.026171
31 28.017514
32 27.898894
33 27.769107
34 27.688310
35 27.642096
36 27.629250
37 27.613961
38 27.562906
39 27.521785
40 27.479938
41 27.438816
42 27.427040
43 27.392635
44 27.216877
45 27.192770
46 27.016812
47 26.989304
48 26.983828
49 26.855281
50 26.817435
51 26.787380
52 26.772877
53 26.748764
54 26.743020
55 26.722418
56 26.720198
57 26.699621
58 26.517287
59 26.471452
60 26.462588
61 26.410377
62 26.381655
63 26.341826
64 26.318521
65 26.313566
66 26.309849
67 26.269839
68 26.265569
69 26.233976
70 26.232083
71 26.202844
72 26.189436
73 26.168436
74 26.093547
75 26.070366
76 26.058105
77 25.989182
78 25.983787
79 25.975316
80 25.964012
81 25.955109
82 25.911190
83 25.823155
84 25.814347
85 25.764783
86 25.755045
87 25.743575
88 25.738570
89 25.736425
90 25.732213
91 25.712133
92 25.707636
93 25.706953
94 25.693295
95 25.679968
96 25.674826
97 25.671171
98 25.670405
99 25.664575
100 25.650778
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #27 of 47
0% 100%
|==| DONE
Top 123 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #27 of 47
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 64 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.277 0.879 0.467 +21.92 3.99 0 4 30.88/ 30.88
2 4 0.331 0.790 0.154 +21.59 3.94 9 4 30.68/ 30.68
3 8 0.441 0.276 0.893 +21.43 3.85 12 3 30.24/ 30.29
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.918619 4
2 21.593743 4
3 21.433489 3
$$
SET #15 of 32 TRIAL #28 of 47
-----------------------------
Search Euler = 207.7 8.6 192.8, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0305
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2299 (4.61)
Highest Score (Z-score): 31.5425 (4.19)
Lowest Score (Z-score): -6.39701 (-4.04)
Finding symmetry equivalents...
Done
913 unique interpolated peaks in FTF
Storing points...
Done
913 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.263 0.188 0.988 31.7047 4.23
2 0.441 0.135 0.076 31.1322 4.10
3 0.648 0.018 0.023 29.8383 3.82
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.704687
2 31.132160
3 29.838324
4 29.828741
5 29.550043
6 29.528134
7 29.429816
8 28.912510
9 28.863894
10 28.863435
11 28.739312
12 28.712241
13 28.699044
14 28.647255
15 28.498007
16 28.482873
17 28.280291
18 28.080501
19 27.783117
20 27.764360
21 27.138653
22 27.081371
23 26.919429
24 26.878067
25 26.877977
26 26.873551
27 26.694024
28 26.680509
29 26.666952
30 26.515501
31 26.504556
32 26.449527
33 26.376805
34 26.245307
35 26.218681
36 26.180074
37 26.081174
38 26.036781
39 25.964007
40 25.917439
41 25.898380
42 25.895031
43 25.892484
44 25.890416
45 25.848405
46 25.828051
47 25.813469
48 25.807417
49 25.796738
50 25.796128
51 25.789747
52 25.765201
53 25.745602
54 25.742625
55 25.736172
56 25.731590
57 25.723140
58 25.632101
59 25.600251
60 25.596816
61 25.588690
62 25.581644
63 25.515031
64 25.509704
65 25.504314
66 25.475289
67 25.473669
68 25.466513
69 25.406140
70 25.404587
71 25.400612
72 25.385037
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #28 of 47
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #28 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.441 0.135 0.076 +22.40 4.10 0 1 31.13/ 31.13
2 1 0.263 0.188 0.988 +21.99 4.23 5 1 31.70/ 31.70
3 3 0.648 0.018 0.023 +21.92 3.82 6 2 29.84/ 29.84
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.398858 1
2 21.990450 1
3 21.916978 2
$$
SET #15 of 32 TRIAL #29 of 47
-----------------------------
Search Euler = 243.2 12.3 169.2, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3829
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0349 (4.54)
Highest Score (Z-score): 31.1324 (4.21)
Lowest Score (Z-score): -10.7426 (-5.02)
Finding symmetry equivalents...
Done
981 unique interpolated peaks in FTF
Storing points...
Done
981 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.643 0.039 0.037 31.2205 4.23
2 0.642 0.038 0.036 31.2179 4.23
3 0.643 0.451 0.003 30.7994 4.14
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.220479
2 31.217913
3 30.799424
4 30.756407
5 30.552689
6 30.436303
7 30.418144
8 30.300993
9 30.013941
10 29.755605
11 29.518893
12 29.068349
13 28.573297
14 27.981133
15 27.877307
16 27.501051
17 27.407459
18 27.337985
19 27.195856
20 27.177620
21 27.177184
22 27.110303
23 27.031189
24 27.019306
25 26.806721
26 26.797429
27 26.767446
28 26.606573
29 26.340357
30 26.337807
31 26.325481
32 26.318703
33 26.239864
34 26.043186
35 26.001812
36 25.914508
37 25.874959
38 25.857155
39 25.854953
40 25.846200
41 25.828306
42 25.710512
43 25.649594
44 25.644300
45 25.583340
46 25.581597
47 25.576038
48 25.464429
49 25.447602
50 25.397794
51 25.389195
52 25.349918
53 25.326525
54 25.284073
55 25.262382
56 25.258814
57 25.256230
58 25.240046
59 25.235615
60 25.183509
61 25.167912
62 25.092150
63 25.088853
64 25.085914
65 25.067735
66 25.038421
67 25.012879
68 24.995031
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #29 of 47
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #29 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.642 0.038 0.036 +23.40 4.23 0 3 31.22/ 31.22
2 6 0.400 0.118 0.603 +22.51 4.06 13 2 30.44/ 30.44
3 3 0.643 0.451 0.003 +22.12 4.14 9 2 30.80/ 30.80
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.396180 3
2 22.511884 2
3 22.116770 2
$$
SET #15 of 32 TRIAL #30 of 47
-----------------------------
Search Euler = 263.6 21.1 147.0, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.9776
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2423 (4.43)
Highest Score (Z-score): 30.3893 (4.10)
Lowest Score (Z-score): -7.35411 (-4.43)
Finding symmetry equivalents...
Done
1136 unique interpolated peaks in FTF
Storing points...
Done
1136 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 110 sites over 67.5% of top
110 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.636 0.043 0.029 30.3996 4.10
2 0.643 0.450 0.001 29.6724 3.94
3 0.351 0.513 0.026 28.7901 3.74
#SITES = 110: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.399562
2 29.672405
3 28.790053
4 28.784431
5 28.778028
6 28.777334
7 28.610237
8 28.606274
9 28.504632
10 27.502110
11 27.496993
12 27.472060
13 27.455603
14 27.439022
15 27.249801
16 27.117877
17 27.112984
18 27.077117
19 26.975506
20 26.973241
21 26.971818
22 26.956800
23 26.728903
24 26.699619
25 26.699074
26 26.688678
27 26.685652
28 26.675138
29 26.590200
30 26.568131
31 26.480406
32 26.373352
33 26.343880
34 26.340009
35 26.330991
36 26.328655
37 26.312858
38 26.260491
39 26.246084
40 26.225307
41 26.202274
42 26.169570
43 26.168521
44 26.142430
45 26.130530
46 26.128346
47 26.081242
48 26.048014
49 26.015861
50 25.976499
51 25.951597
52 25.930058
53 25.890398
54 25.853118
55 25.831431
56 25.798515
57 25.790482
58 25.788326
59 25.785761
60 25.772388
61 25.771190
62 25.758621
63 25.751601
64 25.747838
65 25.677472
66 25.642083
67 25.638084
68 25.631838
69 25.619067
70 25.593240
71 25.544733
72 25.537503
73 25.517992
74 25.496225
75 25.484403
76 25.439079
77 25.434558
78 25.365303
79 25.252777
80 25.198007
81 25.188392
82 25.156461
83 25.154011
84 25.115563
85 25.091106
86 25.085880
87 25.082305
88 25.076859
89 25.053688
90 25.025051
91 24.988305
92 24.987838
93 24.968485
94 24.949766
95 24.892868
96 24.891913
97 24.880279
98 24.837902
99 24.826337
100 24.800873
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #30 of 47
0% 100%
|==| DONE
Top 110 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #30 of 47
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.636 0.043 0.029 +22.68 4.10 0 1 30.40/ 30.40
2 4 0.351 0.512 0.026 +21.64 3.74 10 4 28.78/ 28.79
3 2 0.643 0.450 0.001 +20.97 3.94 9 1 29.67/ 29.67
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.676398 1
2 21.636713 4
3 20.974082 1
$$
SET #15 of 32 TRIAL #31 of 47
-----------------------------
Search Euler = 303.2 17.1 120.3, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.338
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6322 (4.55)
Highest Score (Z-score): 28.8093 (3.56)
Lowest Score (Z-score): -7.91455 (-4.52)
Finding symmetry equivalents...
Done
1112 unique interpolated peaks in FTF
Storing points...
Done
1112 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 178 sites over 67.5% of top
178 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.117 0.741 0.428 28.9158 3.58
2 0.117 0.740 0.428 28.9131 3.58
3 0.757 0.160 0.593 28.5123 3.49
#SITES = 178: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 28.915819
2 28.913111
3 28.512261
4 28.432678
5 28.316690
6 28.093695
7 27.921592
8 27.899532
9 27.833461
10 27.647586
11 27.644761
12 27.629847
13 27.626394
14 27.626169
15 27.616667
16 27.558793
17 27.536365
18 27.528684
19 27.450372
20 27.409224
21 27.359426
22 27.355670
23 27.345383
24 27.279223
25 27.277659
26 27.257029
27 27.239308
28 27.150835
29 27.135926
30 27.005264
31 26.991898
32 26.975323
33 26.948583
34 26.911517
35 26.905784
36 26.889255
37 26.851231
38 26.750386
39 26.716808
40 26.701808
41 26.644235
42 26.616801
43 26.603576
44 26.519014
45 26.497205
46 26.417382
47 26.337729
48 26.329871
49 26.319544
50 26.279327
51 26.273830
52 26.253348
53 26.229823
54 26.220696
55 26.195020
56 26.168523
57 26.142763
58 26.129711
59 26.126310
60 26.114478
61 26.028698
62 26.015588
63 26.010353
64 25.972362
65 25.881336
66 25.858025
67 25.762049
68 25.749361
69 25.733751
70 25.704601
71 25.695611
72 25.619667
73 25.479236
74 25.471409
75 25.464348
76 25.422922
77 25.403550
78 25.383955
79 25.355364
80 25.353539
81 25.345104
82 25.331229
83 25.312163
84 25.311887
85 25.308805
86 25.276540
87 25.243471
88 25.206686
89 25.126341
90 25.116320
91 25.109607
92 25.053400
93 25.048363
94 24.996736
95 24.995075
96 24.983569
97 24.937559
98 24.935285
99 24.899251
100 24.889920
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #31 of 47
0% 100%
|==| DONE
Top 178 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #31 of 47
0% 100%
|=============| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 95 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.117 0.741 0.428 +20.34 3.58 0 2 28.92/ 28.92
2 16 0.816 0.476 0.524 +19.31 3.28 7 1 27.56/ 27.56
3 5 0.782 0.027 0.799 +19.24 3.45 14 2 28.32/ 28.32
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.335810 2
2 19.307883 1
3 19.236489 2
$$
SET #15 of 32 TRIAL #32 of 47
-----------------------------
Search Euler = 261.2 113.1 312.0, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1859
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1481 (4.60)
Highest Score (Z-score): 31.0888 (4.12)
Lowest Score (Z-score): -7.22607 (-4.21)
Finding symmetry equivalents...
Done
894 unique interpolated peaks in FTF
Storing points...
Done
894 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.795 0.253 0.146 31.1371 4.13
2 0.545 0.886 0.886 30.1411 3.91
3 0.804 0.818 0.014 29.5078 3.78
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.137127
2 30.141129
3 29.507847
4 29.227396
5 29.213816
6 28.543799
7 28.411260
8 28.377849
9 28.102961
10 28.078334
11 27.944631
12 27.798567
13 27.769372
14 27.726196
15 27.582497
16 27.487148
17 27.381684
18 27.236027
19 27.170908
20 27.142480
21 27.138166
22 27.136800
23 27.053363
24 26.852207
25 26.752757
26 26.746589
27 26.743720
28 26.723716
29 26.699173
30 26.692727
31 26.683561
32 26.648322
33 26.630063
34 26.591829
35 26.548776
36 26.546464
37 26.538960
38 26.513095
39 26.412259
40 26.387907
41 26.374491
42 26.292759
43 26.264314
44 26.247099
45 26.108882
46 26.106852
47 25.865999
48 25.733206
49 25.643214
50 25.620277
51 25.600733
52 25.580688
53 25.570971
54 25.563616
55 25.543350
56 25.422926
57 25.358015
58 25.349478
59 25.333748
60 25.320473
61 25.303523
62 25.264745
63 25.251097
64 25.250858
65 25.250550
66 25.189116
67 25.166229
68 25.164481
69 25.134360
70 25.033601
71 25.030738
72 25.026308
73 25.022162
74 24.970825
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #32 of 47
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #32 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.545 0.886 0.886 +21.74 3.91 0 1 30.14/ 30.14
2 1 0.795 0.253 0.146 +21.32 4.13 8 1 31.14/ 31.14
3 3 0.804 0.818 0.014 +20.02 3.78 7 1 29.51/ 29.51
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.740805 1
2 21.315520 1
3 20.024684 1
$$
SET #15 of 32 TRIAL #33 of 47
-----------------------------
Search Euler = 280.4 97.0 146.9, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1861
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4076 (5.22)
Highest Score (Z-score): 34.3259 (4.58)
Lowest Score (Z-score): -12.1762 (-4.32)
Finding symmetry equivalents...
Done
893 unique interpolated peaks in FTF
Storing points...
Done
893 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.412 0.928 0.961 34.5098 4.61
2 0.100 0.921 0.472 32.2331 4.18
3 0.102 0.922 0.472 32.1616 4.16
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.509789
2 32.233075
3 32.161568
4 32.157174
5 31.659971
6 29.453038
7 29.440862
8 29.181649
9 29.127613
10 29.117713
11 29.065386
12 28.883442
13 28.480093
14 28.409791
15 28.157541
16 27.547057
17 27.542254
18 27.420544
19 27.298508
20 27.213208
21 27.122330
22 27.120670
23 27.103947
24 26.935072
25 26.907576
26 26.679843
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #33 of 47
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #33 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.102 0.922 0.472 +22.45 4.16 0 2 32.16/ 32.23
2 5 0.678 0.750 0.921 +21.82 4.07 15 1 31.66/ 31.66
3 4 0.999 0.014 0.375 +21.73 4.16 5 1 32.16/ 32.16
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.453179 2
2 21.819348 1
3 21.732767 1
$$
SET #15 of 32 TRIAL #34 of 47
-----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.164
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4582 (4.59)
Highest Score (Z-score): 34.4012 (4.78)
Lowest Score (Z-score): -9.75473 (-4.84)
Finding symmetry equivalents...
Done
974 unique interpolated peaks in FTF
Storing points...
Done
974 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.768 0.931 0.903 34.5576 4.81
2 0.767 0.931 0.903 34.5475 4.81
3 0.597 0.860 0.084 32.5923 4.39
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.557563
2 34.547527
3 32.592343
4 30.473807
5 30.394790
6 30.280944
7 30.208533
8 29.745808
9 29.744577
10 29.742063
11 29.619986
12 29.137210
13 29.135295
14 29.068431
15 29.060778
16 28.584775
17 28.405395
18 28.401793
19 28.344312
20 28.339556
21 28.297941
22 28.243780
23 28.228031
24 28.031444
25 28.027961
26 28.002341
27 27.927355
28 27.883825
29 27.784469
30 27.783503
31 27.750416
32 27.745382
33 27.691440
34 27.686785
35 27.661066
36 27.659050
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #34 of 47
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #34 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.767 0.931 0.903 +25.10 4.81 0 2 34.55/ 34.56
2 3 0.597 0.860 0.084 +23.56 4.39 6 1 32.59/ 32.59
3 5 0.546 0.116 0.024 +21.84 3.91 8 1 30.39/ 30.39
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.097660 2
2 23.555987 1
3 21.844874 1
$$
SET #15 of 32 TRIAL #35 of 47
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1747
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0646 (4.62)
Highest Score (Z-score): 33.0377 (4.54)
Lowest Score (Z-score): -7.91921 (-4.32)
Finding symmetry equivalents...
Done
1133 unique interpolated peaks in FTF
Storing points...
Done
1133 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.410 0.883 0.151 33.2091 4.57
2 0.409 0.883 0.151 33.1979 4.57
3 0.131 0.525 0.966 32.2761 4.37
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.209139
2 33.197922
3 32.276065
4 30.724791
5 30.687942
6 30.175322
7 29.538404
8 29.518039
9 29.284809
10 28.879181
11 28.862306
12 28.779721
13 28.767938
14 28.747180
15 28.624032
16 28.413496
17 28.280660
18 28.264740
19 28.130440
20 27.883500
21 27.811323
22 27.642429
23 27.584646
24 27.546551
25 27.533264
26 27.288367
27 27.250252
28 27.234829
29 27.208396
30 27.098086
31 27.073592
32 26.957848
33 26.902239
34 26.894852
35 26.873469
36 26.829218
37 26.735020
38 26.731959
39 26.620717
40 26.607407
41 26.606504
42 26.553408
43 26.540551
44 26.532975
45 26.527651
46 26.502002
47 26.486737
48 26.478531
49 26.472990
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #35 of 47
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #35 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.409 0.883 0.151 +24.20 4.57 0 2 33.20/ 33.21
2 3 0.131 0.525 0.966 +22.32 4.37 7 1 32.28/ 32.28
3 4 0.656 0.031 0.457 +21.18 4.04 8 3 30.72/ 30.72
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.200126 2
2 22.321668 1
3 21.182120 3
$$
SET #15 of 32 TRIAL #36 of 47
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1623
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2656 (4.65)
Highest Score (Z-score): 33.6303 (4.59)
Lowest Score (Z-score): -6.71941 (-4.08)
Finding symmetry equivalents...
Done
1118 unique interpolated peaks in FTF
Storing points...
Done
1118 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.408 0.907 0.151 33.7246 4.61
2 0.125 0.525 0.965 33.0772 4.47
3 0.124 0.525 0.965 33.0409 4.46
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.724575
2 33.077203
3 33.040871
4 30.964131
5 30.951725
6 30.206586
7 30.164451
8 29.654315
9 29.639100
10 29.381522
11 28.912058
12 28.829070
13 28.686743
14 28.538577
15 28.529197
16 28.522427
17 28.501042
18 28.488443
19 28.481716
20 28.149883
21 28.122113
22 27.949440
23 27.543961
24 27.528074
25 27.483433
26 27.474241
27 27.433754
28 27.419608
29 27.382268
30 27.378060
31 27.211255
32 27.178327
33 27.116996
34 27.095173
35 27.058361
36 27.050589
37 27.019705
38 26.912682
39 26.845297
40 26.794636
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #36 of 47
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #36 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.408 0.907 0.151 +24.27 4.61 0 1 33.72/ 33.72
2 2 0.125 0.525 0.965 +22.33 4.47 7 2 33.08/ 33.08
3 5 0.601 0.034 0.955 +20.39 4.02 7 2 30.95/ 30.96
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.268029 1
2 22.330887 2
3 20.386537 2
$$
SET #15 of 32 TRIAL #37 of 47
-----------------------------
Search Euler = 19.5 160.7 271.1, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0247
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6188 (4.62)
Highest Score (Z-score): 30.1691 (4.01)
Lowest Score (Z-score): -7.34076 (-4.10)
Finding symmetry equivalents...
Done
898 unique interpolated peaks in FTF
Storing points...
Done
898 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 95 sites over 67.5% of top
95 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.068 0.892 0.440 30.2568 4.03
2 0.688 0.577 0.512 29.9882 3.97
3 0.688 0.577 0.512 29.9870 3.97
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.256757
2 29.988194
3 29.986979
4 28.957496
5 28.930447
6 28.551926
7 28.264137
8 27.963485
9 27.946131
10 27.934201
11 27.793848
12 27.702270
13 27.620145
14 27.601551
15 27.576130
16 27.514397
17 27.473608
18 27.443734
19 27.298141
20 27.212356
21 27.204362
22 27.036682
23 26.894312
24 26.877795
25 26.870403
26 26.824604
27 26.736762
28 26.681985
29 26.526244
30 26.472843
31 26.455233
32 26.444191
33 26.398107
34 26.324796
35 26.300573
36 26.269189
37 26.254943
38 26.240136
39 26.172332
40 26.158716
41 26.101681
42 26.100941
43 26.027586
44 25.999472
45 25.998721
46 25.813048
47 25.738511
48 25.571853
49 25.566451
50 25.554964
51 25.532516
52 25.519945
53 25.459739
54 25.433409
55 25.419859
56 25.415025
57 25.374029
58 25.302342
59 25.218456
60 25.085137
61 25.058966
62 24.962333
63 24.959563
64 24.949418
65 24.885566
66 24.870317
67 24.868932
68 24.846048
69 24.838922
70 24.818415
71 24.816668
72 24.810165
73 24.716619
74 24.708355
75 24.683549
76 24.677919
77 24.666135
78 24.657273
79 24.657156
80 24.642794
81 24.632814
82 24.623860
83 24.609886
84 24.559435
85 24.507927
86 24.431676
87 24.420487
88 24.402140
89 24.365592
90 24.347546
91 24.286313
92 24.241162
93 24.224182
94 24.217304
95 24.211952
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #37 of 47
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #37 of 47
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.068 0.892 0.440 +22.61 4.03 0 1 30.26/ 30.26
2 3 0.688 0.577 0.512 +21.08 3.97 8 2 29.99/ 29.99
3 5 0.790 0.949 0.348 +20.63 3.75 7 3 28.93/ 28.96
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.608116 1
2 21.082494 2
3 20.630413 3
$$
SET #15 of 32 TRIAL #38 of 47
-----------------------------
Search Euler = 26.1 163.2 267.1, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1109
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8461 (4.60)
Highest Score (Z-score): 33.5979 (4.72)
Lowest Score (Z-score): -7.62681 (-4.23)
Finding symmetry equivalents...
Done
976 unique interpolated peaks in FTF
Storing points...
Done
976 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.554 0.113 0.019 33.7093 4.75
2 0.546 0.052 0.521 31.9305 4.36
3 0.047 0.894 0.434 31.2521 4.21
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.709316
2 31.930451
3 31.252061
4 31.236892
5 30.593575
6 29.879931
7 29.811403
8 29.755792
9 29.685061
10 29.682428
11 29.556732
12 29.495651
13 29.471176
14 29.468554
15 29.468309
16 28.926122
17 28.913759
18 28.430801
19 28.428207
20 28.387215
21 28.292314
22 28.045748
23 28.007697
24 27.618896
25 27.420453
26 27.166441
27 27.160790
28 27.107511
29 27.039047
30 27.001461
31 26.757885
32 26.747198
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #38 of 47
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #38 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.554 0.113 0.019 +25.27 4.75 0 1 33.71/ 33.71
2 4 0.048 0.895 0.434 +22.33 4.21 15 3 31.24/ 31.25
3 10 0.269 0.948 0.885 +21.49 3.87 6 2 29.68/ 29.69
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.270306 1
2 22.328051 3
3 21.488043 2
$$
SET #15 of 32 TRIAL #39 of 47
-----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2314
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3561 (4.77)
Highest Score (Z-score): 32.9655 (4.53)
Lowest Score (Z-score): -7.8521 (-4.03)
Finding symmetry equivalents...
Done
1065 unique interpolated peaks in FTF
Storing points...
Done
1065 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.433 0.003 0.941 33.1356 4.57
2 0.432 0.003 0.942 33.1194 4.56
3 0.449 0.022 0.945 32.1027 4.35
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.135642
2 33.119408
3 32.102710
4 31.190632
5 31.156728
6 29.563917
7 29.356293
8 29.052134
9 29.018513
10 29.017034
11 28.963361
12 28.941864
13 28.924682
14 28.911738
15 28.898261
16 28.641941
17 28.599792
18 28.474983
19 28.334557
20 28.237655
21 27.979498
22 27.824363
23 27.654332
24 27.587140
25 27.439553
26 27.196254
27 27.182788
28 27.169392
29 26.903922
30 26.895039
31 26.882452
32 26.839976
33 26.839477
34 26.803857
35 26.791867
36 26.787138
37 26.769817
38 26.718865
39 26.602613
40 26.575240
41 26.386669
42 26.383737
43 26.330906
44 26.307181
45 26.298034
46 26.092365
47 26.086029
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #39 of 47
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #39 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.432 0.003 0.942 +23.23 4.56 0 3 33.12/ 33.14
2 4 0.855 0.952 0.515 +22.04 4.16 15 2 31.19/ 31.19
3 7 0.470 0.730 0.829 +20.30 3.77 6 7 29.36/ 29.56
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.229493 3
2 22.037020 2
3 20.304053 7
$$
SET #15 of 32 TRIAL #40 of 47
-----------------------------
Search Euler = 62.4 163.0 301.1, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7792
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0155 (4.55)
Highest Score (Z-score): 32.3402 (4.47)
Lowest Score (Z-score): -8.20419 (-4.45)
Finding symmetry equivalents...
Done
1037 unique interpolated peaks in FTF
Storing points...
Done
1037 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.774 0.933 0.899 32.4448 4.49
2 0.773 0.932 0.898 32.4408 4.49
3 0.786 0.944 0.904 31.9735 4.39
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.444850
2 32.440772
3 31.973450
4 30.874503
5 30.602140
6 30.502653
7 30.338554
8 30.294428
9 30.144403
10 30.022605
11 29.677599
12 29.604827
13 29.330634
14 29.211627
15 28.957700
16 28.902380
17 28.895154
18 28.671506
19 28.659261
20 28.653043
21 28.562403
22 28.423617
23 28.253529
24 28.160919
25 28.152471
26 28.140401
27 28.103013
28 28.020366
29 28.010875
30 27.792737
31 27.716133
32 27.700697
33 27.509034
34 27.455089
35 27.448906
36 27.362520
37 27.179971
38 27.141743
39 27.089245
40 26.961343
41 26.860890
42 26.796515
43 26.752233
44 26.729107
45 26.644930
46 26.636117
47 26.618637
48 26.603198
49 26.580610
50 26.368716
51 26.201872
52 26.185480
53 26.159084
54 26.150688
55 26.134663
56 26.010793
57 25.848852
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #40 of 47
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #40 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.773 0.932 0.898 +23.10 4.49 0 3 32.44/ 32.44
2 9 0.858 0.413 0.769 +21.75 3.99 11 2 30.14/ 30.14
3 7 0.777 0.968 0.970 +21.24 4.03 2 3 30.34/ 30.34
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.097031 3
2 21.751238 2
3 21.235976 3
$$
SET #15 of 32 TRIAL #41 of 47
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1579
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5411 (4.95)
Highest Score (Z-score): 32.2444 (4.18)
Lowest Score (Z-score): -9.95235 (-4.34)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.690 0.871 0.882 32.3033 4.20
2 0.690 0.871 0.882 32.2722 4.19
3 0.450 0.894 0.958 32.0754 4.15
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.303287
2 32.272186
3 32.075429
4 32.063561
5 32.055301
6 32.010565
7 31.732837
8 31.729490
9 31.276132
10 31.245567
11 31.000862
12 30.579645
13 28.621695
14 28.551382
15 28.543406
16 28.507303
17 28.224385
18 28.148108
19 28.070908
20 28.025664
21 28.020963
22 27.941325
23 27.921011
24 27.918574
25 27.908578
26 27.849974
27 27.826451
28 27.798040
29 27.790194
30 27.527003
31 27.494965
32 27.404412
33 27.317438
34 27.305910
35 27.300980
36 27.271579
37 27.240859
38 27.226445
39 27.185852
40 27.157474
41 27.085223
42 27.053513
43 27.031479
44 27.031244
45 26.904196
46 26.891372
47 26.890058
48 26.876284
49 26.860320
50 26.836673
51 26.823161
52 26.788626
53 26.782085
54 26.746539
55 26.744674
56 26.646943
57 26.528181
58 26.495147
59 26.417231
60 26.386481
61 26.344706
62 26.339702
63 26.333336
64 26.258129
65 26.250069
66 26.224232
67 26.189123
68 26.182651
69 26.158766
70 26.128988
71 25.938149
72 25.936936
73 25.821834
74 25.805009
75 25.754317
76 25.581546
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #41 of 47
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #41 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.452 0.889 0.954 +21.44 4.14 0 4 32.01/ 32.08
2 8 0.407 0.225 0.163 +21.31 4.08 9 2 31.73/ 31.73
3 1 0.690 0.871 0.882 +21.28 4.20 6 2 32.30/ 32.30
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.438698 4
2 21.313052 2
3 21.277303 2
$$
SET #15 of 32 TRIAL #42 of 47
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2533
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1716 (4.64)
Highest Score (Z-score): 34.6656 (4.84)
Lowest Score (Z-score): -11.2707 (-5.05)
Finding symmetry equivalents...
Done
1045 unique interpolated peaks in FTF
Storing points...
Done
1045 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.521 0.275 0.102 34.8079 4.88
2 0.773 0.936 0.903 32.6874 4.42
3 0.603 0.867 0.087 30.8335 4.02
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.807939
2 32.687399
3 30.833513
4 30.339886
5 30.108946
6 29.996584
7 29.714154
8 29.706091
9 29.680721
10 29.480260
11 29.470687
12 29.156256
13 29.062970
14 29.052236
15 29.018171
16 28.980862
17 28.958904
18 28.953306
19 28.599534
20 28.539058
21 28.535967
22 28.508562
23 28.506021
24 28.476880
25 28.356343
26 28.305972
27 28.265173
28 28.253109
29 28.242938
30 28.227656
31 27.785713
32 27.551944
33 27.501364
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #42 of 47
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #42 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.521 0.275 0.102 +24.63 4.88 0 1 34.81/ 34.81
2 2 0.773 0.936 0.903 +23.01 4.42 12 1 32.69/ 32.69
3 3 0.603 0.867 0.087 +21.25 4.02 9 2 30.83/ 30.83
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.631995 1
2 23.009961 1
3 21.247612 2
$$
SET #15 of 32 TRIAL #43 of 47
-----------------------------
Search Euler = 171.7 173.1 230.0, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0079
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2404 (4.75)
Highest Score (Z-score): 32.3196 (4.44)
Lowest Score (Z-score): -7.56825 (-3.96)
Finding symmetry equivalents...
Done
936 unique interpolated peaks in FTF
Storing points...
Done
936 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.183 0.969 0.399 32.5056 4.48
2 0.384 0.695 0.958 30.9821 4.16
3 0.384 0.694 0.957 30.9759 4.15
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.505636
2 30.982095
3 30.975922
4 30.416498
5 30.201953
6 30.155112
7 30.091538
8 30.074026
9 30.060157
10 30.059724
11 29.823167
12 29.817734
13 29.688679
14 29.559058
15 29.522282
16 29.184548
17 28.832917
18 28.788703
19 27.923269
20 27.921115
21 27.859236
22 27.527262
23 27.517909
24 27.515165
25 27.409868
26 27.367465
27 27.328925
28 27.310113
29 27.306811
30 27.258832
31 27.220655
32 27.216258
33 27.212816
34 27.178227
35 27.114363
36 27.090178
37 26.926164
38 26.884939
39 26.855039
40 26.853063
41 26.668112
42 26.633500
43 26.629190
44 26.554837
45 26.489432
46 26.480287
47 26.460279
48 26.418314
49 26.393598
50 26.308139
51 26.302584
52 26.204142
53 26.193015
54 26.187222
55 26.181888
56 26.175954
57 26.024319
58 26.002734
59 25.983282
60 25.875382
61 25.830268
62 25.749692
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #43 of 47
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #43 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.183 0.969 0.399 +23.25 4.48 0 1 32.51/ 32.51
2 3 0.384 0.694 0.957 +22.12 4.15 14 3 30.98/ 30.98
3 9 0.631 0.095 0.065 +21.52 3.96 13 2 30.06/ 30.07
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.249447 1
2 22.123980 3
3 21.519087 2
$$
SET #15 of 32 TRIAL #44 of 47
-----------------------------
Search Euler = 260.4 71.5 327.7, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4602
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0801 (4.74)
Highest Score (Z-score): 32.5135 (4.52)
Lowest Score (Z-score): -6.56817 (-3.72)
Finding symmetry equivalents...
Done
1161 unique interpolated peaks in FTF
Storing points...
Done
1161 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.537 0.929 0.970 32.6850 4.56
2 0.538 0.931 0.970 32.6306 4.55
3 0.525 0.916 0.965 31.9630 4.41
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.684985
2 32.630640
3 31.962985
4 30.974518
5 30.917836
6 30.194093
7 29.306453
8 29.293336
9 29.241519
10 29.192392
11 28.983072
12 28.674476
13 28.452201
14 28.443454
15 28.272001
16 28.233958
17 28.220298
18 28.192856
19 28.190214
20 28.126261
21 28.016957
22 27.732600
23 27.678442
24 27.228183
25 27.070740
26 26.999037
27 26.937843
28 26.826962
29 26.739690
30 26.694124
31 26.693406
32 26.644520
33 26.617196
34 26.591032
35 26.581512
36 26.410839
37 26.370671
38 26.151087
39 26.130431
40 26.128488
41 26.111051
42 26.000825
43 25.991621
44 25.989059
45 25.968744
46 25.884937
47 25.832612
48 25.750718
49 25.729719
50 25.712280
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #44 of 47
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #44 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.537 0.929 0.970 +22.62 4.56 0 3 32.68/ 32.68
2 10 0.396 0.781 0.556 +20.98 3.82 11 2 29.19/ 29.24
3 5 0.747 0.376 0.993 +20.93 4.19 8 3 30.92/ 30.97
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.617590 3
2 20.976211 2
3 20.929421 3
$$
SET #15 of 32 TRIAL #45 of 47
-----------------------------
Search Euler = 272.1 24.2 142.1, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.7587
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8209 (4.39)
Highest Score (Z-score): 29.5473 (4.04)
Lowest Score (Z-score): -6.3305 (-4.14)
Finding symmetry equivalents...
Done
1194 unique interpolated peaks in FTF
Storing points...
Done
1194 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 124 sites over 67.5% of top
124 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.363 0.517 0.018 29.6081 4.05
2 0.364 0.518 0.019 29.6005 4.05
3 0.368 0.514 0.011 29.2139 3.96
#SITES = 124: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.608120
2 29.600452
3 29.213912
4 29.013208
5 28.096065
6 28.091136
7 27.714226
8 27.645539
9 27.627635
10 27.376185
11 27.342339
12 27.264198
13 26.826539
14 26.792981
15 26.772453
16 26.653176
17 26.641779
18 26.553963
19 26.535671
20 26.453761
21 26.433376
22 26.144355
23 26.125203
24 26.107546
25 26.100338
26 26.055924
27 26.038851
28 26.033842
29 26.008754
30 25.948160
31 25.915554
32 25.907606
33 25.875079
34 25.858611
35 25.855204
36 25.846695
37 25.831171
38 25.828965
39 25.821519
40 25.820352
41 25.792851
42 25.691155
43 25.687146
44 25.670426
45 25.602773
46 25.582510
47 25.550501
48 25.542178
49 25.535624
50 25.511244
51 25.499495
52 25.467395
53 25.452295
54 25.442100
55 25.432929
56 25.427664
57 25.420345
58 25.417932
59 25.367317
60 25.297890
61 25.257771
62 25.253267
63 25.236652
64 25.198348
65 25.189375
66 25.145788
67 25.115093
68 25.033934
69 25.025887
70 25.018569
71 25.012221
72 25.008435
73 24.995300
74 24.987581
75 24.936420
76 24.929522
77 24.923070
78 24.918666
79 24.827407
80 24.751057
81 24.736728
82 24.709151
83 24.705708
84 24.688625
85 24.687478
86 24.678687
87 24.644750
88 24.638855
89 24.602350
90 24.575968
91 24.575140
92 24.546376
93 24.529441
94 24.527485
95 24.519625
96 24.505723
97 24.502502
98 24.452608
99 24.448932
100 24.431538
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #45 of 47
0% 100%
|==| DONE
Top 124 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #45 of 47
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 62 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.363 0.517 0.018 +22.01 4.05 0 4 29.61/ 29.61
2 5 0.635 0.044 0.024 +20.45 3.71 10 2 28.10/ 28.10
3 7 0.481 0.970 0.512 +19.72 3.62 14 1 27.71/ 27.71
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.010699 4
2 20.449082 2
3 19.723356 1
$$
SET #15 of 32 TRIAL #46 of 47
-----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3797
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0201 (4.65)
Highest Score (Z-score): 31.7562 (4.24)
Lowest Score (Z-score): -8.13815 (-4.33)
Finding symmetry equivalents...
Done
1034 unique interpolated peaks in FTF
Storing points...
Done
1034 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.749 0.729 0.858 31.8448 4.26
2 0.765 0.015 0.986 30.0926 3.89
3 0.766 0.016 0.986 30.0816 3.88
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.844834
2 30.092625
3 30.081576
4 30.070200
5 29.570519
6 29.350095
7 29.327014
8 29.115645
9 29.112422
10 29.083379
11 28.952099
12 28.931618
13 28.828629
14 28.715759
15 28.685750
16 28.684701
17 28.606633
18 28.594722
19 28.522254
20 28.212508
21 28.198189
22 27.952578
23 27.922541
24 27.905922
25 27.883494
26 27.721173
27 27.683663
28 27.543927
29 27.474023
30 27.467726
31 27.455808
32 27.125007
33 27.123704
34 27.118191
35 26.890372
36 26.861640
37 26.820936
38 26.794408
39 26.609974
40 26.548552
41 26.416938
42 26.407871
43 26.335428
44 26.124340
45 26.070449
46 26.017061
47 26.002465
48 25.980593
49 25.958725
50 25.950818
51 25.904991
52 25.871916
53 25.861701
54 25.770891
55 25.706006
56 25.671704
57 25.592779
58 25.581274
59 25.508402
60 25.478232
61 25.464874
62 25.463732
63 25.454374
64 25.451145
65 25.444035
66 25.442408
67 25.439731
68 25.429449
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #46 of 47
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #46 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.749 0.729 0.858 +22.60 4.26 0 1 31.84/ 31.84
2 7 0.438 0.025 0.126 +20.51 3.72 13 4 29.33/ 29.35
3 4 0.713 0.553 0.131 +20.50 3.88 9 1 30.07/ 30.07
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.595113 1
2 20.512963 4
3 20.496638 1
$$
SET #15 of 32 TRIAL #47 of 47
-----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=3.3 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 26.5 134.0 FRAC -0.00 -0.01 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.42158
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.401
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.972 (4.61)
Highest Score (Z-score): 31.733 (4.28)
Lowest Score (Z-score): -7.03649 (-4.12)
Finding symmetry equivalents...
Done
1083 unique interpolated peaks in FTF
Storing points...
Done
1083 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.756 0.730 0.850 31.7856 4.30
2 0.703 0.544 0.130 30.7128 4.06
3 0.065 0.580 0.898 30.1958 3.95
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.785585
2 30.712771
3 30.195821
4 30.194229
5 29.642966
6 29.259511
7 28.046095
8 28.024872
9 27.812133
10 27.794620
11 27.629645
12 27.427010
13 27.414933
14 27.338020
15 27.188870
16 27.158311
17 27.136703
18 27.114725
19 27.093894
20 27.092218
21 26.943400
22 26.933678
23 26.932642
24 26.915903
25 26.915415
26 26.876484
27 26.812450
28 26.802502
29 26.801759
30 26.667834
31 26.643632
32 26.619914
33 26.504416
34 26.472211
35 26.343309
36 26.300602
37 26.285722
38 26.267428
39 26.261374
40 26.253911
41 26.231330
42 26.186200
43 26.163011
44 26.066749
45 25.980210
46 25.861513
47 25.844836
48 25.836581
49 25.698838
50 25.671135
51 25.629601
52 25.595298
53 25.591667
54 25.539841
55 25.469013
56 25.455203
57 25.397647
58 25.371163
59 25.366940
60 25.355663
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #15 of 32 TRIAL #47 of 47
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #15 of 32 TRIAL #47 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.756 0.730 0.850 +22.50 4.30 0 1 31.79/ 31.79
2 2 0.703 0.544 0.130 +21.83 4.06 9 1 30.71/ 30.71
3 3 0.065 0.580 0.898 +20.60 3.95 9 2 30.20/ 30.20
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.503278 1
2 21.831205 1
3 20.600548 2
$$
------------------------------
TRANSLATION FUNCTION #16 OF 32
------------------------------
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Set #16: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
This TF set has 52 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 269.9 71.6 319.6 autoMR
3 272.3 113.4 140.5 autoMR
4 91.9 110.2 136.6 autoMR
5 267.4 74.6 315.5 autoMR
6 275.8 81.8 135.6 autoMR
7 275.2 74.5 129.5 autoMR
8 273.3 88.9 142.0 autoMR
9 276.4 74.1 138.1 autoMR
10 100.4 66.8 131.8 autoMR
11 81.2 71.9 328.2 autoMR
12 278.4 89.9 140.6 autoMR
13 89.0 67.2 321.7 autoMR
14 276.4 112.6 149.9 autoMR
15 86.0 73.9 322.8 autoMR
16 280.4 97.0 146.9 autoMR
17 268.2 66.7 321.1 autoMR
18 82.8 32.2 142.7 autoMR
19 92.1 28.0 137.0 autoMR
20 90.9 107.3 140.7 autoMR
21 78.6 78.4 329.1 autoMR
22 275.7 92.4 145.2 autoMR
23 260.8 111.9 318.6 autoMR
24 273.0 114.5 130.3 autoMR
25 202.1 172.1 256.5 autoMR
26 96.5 32.6 131.4 autoMR
27 276.0 66.7 131.9 autoMR
28 81.7 77.8 320.1 autoMR
29 96.8 110.9 135.7 autoMR
30 83.5 67.0 329.8 autoMR
31 89.9 104.7 127.6 autoMR
32 84.3 24.9 141.2 autoMR
33 199.7 172.7 248.8 autoMR
34 93.9 69.4 316.4 autoMR
35 97.8 63.4 136.4 autoMR
36 95.7 38.4 134.3 autoMR
37 75.9 72.0 336.5 autoMR
38 157.8 2.7 77.2 autoMR
39 146.0 10.8 93.2 autoMR
40 319.7 14.8 102.0 autoMR
41 92.3 75.4 316.6 autoMR
42 43.5 171.0 266.1 autoMR
43 125.9 5.9 112.9 autoMR
44 214.8 8.0 25.9 autoMR
45 141.6 18.6 104.9 autoMR
46 91.7 61.9 322.9 autoMR
47 297.0 9.1 119.2 autoMR
48 302.0 5.3 110.4 autoMR
49 95.0 115.3 146.2 autoMR
50 131.1 23.1 117.8 autoMR
51 108.4 19.2 119.6 autoMR
52 99.3 16.5 120.5 autoMR
SET #16 of 32 TRIAL #1 of 52
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6072
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1528 (4.99)
Highest Score (Z-score): 36.9177 (4.56)
Lowest Score (Z-score): -9.55396 (-4.75)
Finding symmetry equivalents...
Done
876 unique interpolated peaks in FTF
Storing points...
Done
876 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.785 0.667 0.127 37.0247 4.58
2 0.734 0.823 0.442 35.2854 4.24
3 0.822 0.215 0.583 35.2811 4.23
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.024735
2 35.285371
3 35.281054
4 34.837460
5 34.253974
6 33.776265
7 33.467412
8 32.513929
9 32.499417
10 32.358267
11 32.329057
12 32.168106
13 31.885486
14 31.422416
15 31.408829
16 31.257760
17 30.991271
18 30.966201
19 30.856136
20 30.817850
21 30.752916
22 30.585185
23 30.562293
24 30.487071
25 30.148484
26 30.112502
27 30.085902
28 29.919699
29 29.891054
30 29.849792
31 29.822643
32 29.810898
33 29.645900
34 29.595504
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #1 of 52
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #1 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.785 0.667 0.127 +26.51 4.58 0 1 37.02/ 37.02
2 3 0.822 0.215 0.583 +25.35 4.23 15 1 35.28/ 35.28
3 2 0.734 0.823 0.442 +25.29 4.24 9 1 35.29/ 35.29
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.508901 1
2 25.352608 1
3 25.294848 1
$$
SET #16 of 32 TRIAL #2 of 52
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6597
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2925 (5.08)
Highest Score (Z-score): 37.1529 (4.69)
Lowest Score (Z-score): -11.293 (-4.84)
Finding symmetry equivalents...
Done
840 unique interpolated peaks in FTF
Storing points...
Done
840 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.786 0.667 0.126 37.2423 4.71
2 0.740 0.823 0.438 34.4242 4.16
3 0.740 0.823 0.438 34.3914 4.15
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.242267
2 34.424181
3 34.391383
4 32.870483
5 32.855394
6 32.850215
7 32.742078
8 32.703716
9 32.588543
10 32.552572
11 32.540100
12 32.282409
13 32.258354
14 31.842959
15 31.708490
16 31.212671
17 30.378441
18 30.344885
19 30.224621
20 30.074735
21 30.045360
22 30.025285
23 29.868106
24 29.743252
25 29.738466
26 29.606015
27 29.599602
28 29.569725
29 29.466342
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #2 of 52
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #2 of 52
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.786 0.667 0.126 +27.23 4.71 0 1 37.24/ 37.24
2 2 0.740 0.823 0.438 +24.50 4.16 9 2 34.42/ 34.42
3 13 0.462 0.805 0.968 +23.29 3.73 10 2 32.26/ 32.28
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.232967 1
2 24.504860 2
3 23.291092 2
$$
SET #16 of 32 TRIAL #3 of 52
----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3043
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.1433 (4.75)
Highest Score (Z-score): 34.2212 (4.23)
Lowest Score (Z-score): -6.97248 (-4.44)
Finding symmetry equivalents...
Done
974 unique interpolated peaks in FTF
Storing points...
Done
974 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.439 0.169 0.936 34.3697 4.26
2 0.114 0.484 0.011 34.2603 4.23
3 0.114 0.485 0.011 34.2399 4.23
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.369686
2 34.260324
3 34.239880
4 33.954679
5 32.573314
6 31.828555
7 31.815956
8 31.803912
9 31.790765
10 31.769798
11 31.481527
12 30.837476
13 30.823144
14 30.785337
15 30.782764
16 30.655207
17 30.641353
18 30.423103
19 30.412408
20 30.156385
21 30.112402
22 29.936739
23 29.807112
24 29.564395
25 29.447344
26 29.441654
27 29.374917
28 29.234548
29 29.157769
30 29.142382
31 29.118182
32 28.995716
33 28.945134
34 28.924728
35 28.906123
36 28.879632
37 28.791234
38 28.783869
39 28.782229
40 28.767470
41 28.766216
42 28.757467
43 28.742626
44 28.547236
45 28.509494
46 28.498601
47 28.436583
48 28.356317
49 28.326940
50 28.287920
51 28.228488
52 28.202878
53 28.175831
54 28.038085
55 28.009585
56 27.960347
57 27.884117
58 27.861795
59 27.848143
60 27.796151
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #3 of 52
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #3 of 52
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.439 0.169 0.936 +25.87 4.26 0 2 34.37/ 34.37
2 2 0.114 0.484 0.011 +23.91 4.23 12 2 34.26/ 34.26
3 5 0.847 0.913 0.578 +23.54 3.88 13 1 32.57/ 32.57
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.874084 2
2 23.910805 2
3 23.536883 1
$$
SET #16 of 32 TRIAL #4 of 52
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9619
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6839 (4.98)
Highest Score (Z-score): 34.6224 (4.20)
Lowest Score (Z-score): -6.60706 (-4.07)
Finding symmetry equivalents...
Done
832 unique interpolated peaks in FTF
Storing points...
Done
832 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.132 0.040 0.585 34.7797 4.24
2 0.238 0.200 0.379 34.4624 4.17
3 0.237 0.200 0.379 34.4234 4.16
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.779654
2 34.462356
3 34.423444
4 34.037352
5 33.969499
6 33.277728
7 33.270375
8 32.733230
9 32.425587
10 32.412940
11 32.273554
12 32.233002
13 32.188756
14 31.975436
15 31.788287
16 31.767451
17 31.544266
18 31.540467
19 31.502279
20 31.016453
21 30.996723
22 30.985590
23 30.933447
24 30.905193
25 30.413624
26 30.388924
27 30.128140
28 29.928383
29 29.783523
30 29.750051
31 29.749602
32 29.735977
33 29.685202
34 29.684157
35 29.564884
36 29.435764
37 29.404844
38 29.343619
39 29.331680
40 29.321869
41 29.245801
42 29.220659
43 29.208235
44 29.206723
45 29.180449
46 29.162854
47 28.945447
48 28.837256
49 28.684423
50 28.669314
51 28.627223
52 28.620026
53 28.541146
54 28.499148
55 28.490960
56 28.487202
57 28.437618
58 28.427659
59 28.397246
60 28.347549
61 28.318948
62 28.306859
63 28.268735
64 28.258958
65 28.196509
66 28.193726
67 28.191018
68 28.179095
69 28.174550
70 28.167541
71 28.115270
72 28.069426
73 28.034795
74 28.019081
75 27.974300
76 27.966495
77 27.959010
78 27.949463
79 27.946340
80 27.943084
81 27.936170
82 27.935909
83 27.934364
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #4 of 52
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #4 of 52
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.132 0.040 0.585 +24.87 4.24 0 1 34.78/ 34.78
2 5 0.778 0.340 0.980 +23.99 4.07 14 1 33.97/ 33.97
3 2 0.238 0.200 0.379 +23.95 4.17 7 2 34.46/ 34.46
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.869753 1
2 23.992782 1
3 23.948098 2
$$
SET #16 of 32 TRIAL #5 of 52
----------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8715
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8556 (5.13)
Highest Score (Z-score): 36.0208 (4.52)
Lowest Score (Z-score): -10.7619 (-4.61)
Finding symmetry equivalents...
Done
858 unique interpolated peaks in FTF
Storing points...
Done
858 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.790 0.667 0.124 36.2637 4.56
2 0.944 0.993 0.543 35.5287 4.42
3 0.944 0.993 0.543 35.5001 4.42
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.263733
2 35.528665
3 35.500063
4 34.316637
5 33.062881
6 32.652850
7 32.641656
8 32.610908
9 32.407098
10 32.369791
11 32.226310
12 31.446913
13 31.121584
14 30.711674
15 30.494298
16 30.441730
17 29.423465
18 29.392317
19 29.270928
20 29.256473
21 29.202893
22 29.196185
23 29.179908
24 29.123870
25 29.046748
26 29.044169
27 29.019173
28 28.928760
29 28.803505
30 28.793887
31 28.768130
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #5 of 52
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #5 of 52
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.790 0.667 0.124 +26.27 4.56 0 1 36.26/ 36.26
2 2 0.944 0.993 0.543 +25.38 4.42 11 2 35.53/ 35.53
3 4 0.748 0.834 0.437 +24.05 4.18 9 1 34.32/ 34.32
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.272704 1
2 25.383667 2
3 24.054253 1
$$
SET #16 of 32 TRIAL #6 of 52
----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5788
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3981 (4.87)
Highest Score (Z-score): 34.5098 (4.33)
Lowest Score (Z-score): -6.29931 (-4.04)
Finding symmetry equivalents...
Done
921 unique interpolated peaks in FTF
Storing points...
Done
921 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.356 0.615 0.919 34.5992 4.35
2 0.357 0.615 0.919 34.5839 4.35
3 0.343 0.602 0.912 33.7365 4.18
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.599212
2 34.583911
3 33.736492
4 32.314831
5 32.249615
6 32.231490
7 31.451799
8 31.273695
9 31.270023
10 31.221757
11 31.216182
12 31.132860
13 31.105482
14 31.099610
15 31.019191
16 31.005945
17 30.982683
18 30.752090
19 30.748018
20 30.544830
21 30.492793
22 30.487740
23 30.441494
24 30.374595
25 30.131733
26 30.074717
27 29.887237
28 29.829790
29 29.762599
30 29.486828
31 29.372319
32 29.274647
33 29.261376
34 29.151074
35 29.125672
36 28.861745
37 28.613762
38 28.598661
39 28.483982
40 28.475593
41 28.451700
42 27.950252
43 27.902986
44 27.871946
45 27.858954
46 27.804721
47 27.710731
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #6 of 52
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #6 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.356 0.615 0.919 +26.15 4.35 0 3 34.60/ 34.60
2 13 0.111 0.935 0.609 +22.65 3.64 13 3 31.11/ 31.11
3 15 0.593 0.757 0.005 +22.58 3.62 4 1 31.02/ 31.02
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.146356 3
2 22.653845 3
3 22.581024 1
$$
SET #16 of 32 TRIAL #7 of 52
----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5664
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0526 (4.88)
Highest Score (Z-score): 36.0788 (4.72)
Lowest Score (Z-score): -6.79574 (-4.07)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.358 0.830 0.962 36.1940 4.74
2 0.346 0.814 0.953 35.2865 4.56
3 0.024 0.057 0.468 31.8377 3.85
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.194033
2 35.286521
3 31.837653
4 31.811576
5 31.211116
6 31.195566
7 30.591878
8 30.342124
9 30.327829
10 30.231028
11 29.945282
12 29.937482
13 29.909595
14 29.889768
15 29.880024
16 29.592800
17 29.588428
18 29.583384
19 29.568749
20 29.381521
21 29.346930
22 29.339010
23 29.326052
24 29.135904
25 29.120653
26 29.050059
27 29.039248
28 28.988651
29 28.958260
30 28.815208
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #7 of 52
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #7 of 52
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.358 0.830 0.962 +26.09 4.74 0 2 36.19/ 36.19
2 5 0.828 0.898 0.339 +22.51 3.72 13 2 31.21/ 31.21
3 7 0.082 0.011 0.035 +21.62 3.59 8 1 30.59/ 30.59
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.087676 2
2 22.507365 2
3 21.616323 1
$$
SET #16 of 32 TRIAL #8 of 52
----------------------------
Search Euler = 273.3 88.9 142.0, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4284
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8361 (4.85)
Highest Score (Z-score): 34.5098 (4.47)
Lowest Score (Z-score): -5.79248 (-3.84)
Finding symmetry equivalents...
Done
928 unique interpolated peaks in FTF
Storing points...
Done
928 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.365 0.612 0.919 34.6580 4.50
2 0.366 0.613 0.920 34.6333 4.49
3 0.918 0.873 0.448 32.8196 4.12
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.658014
2 34.633256
3 32.819565
4 32.812059
5 31.698973
6 31.698894
7 31.480565
8 31.475612
9 31.240086
10 31.233748
11 31.202904
12 30.997505
13 30.929803
14 30.678389
15 30.598966
16 30.516204
17 30.505512
18 29.774578
19 29.771757
20 29.752717
21 29.713298
22 29.640159
23 29.494838
24 29.459376
25 29.435013
26 29.038975
27 29.020873
28 29.014833
29 28.989189
30 28.884132
31 28.869114
32 28.821581
33 28.582592
34 28.566046
35 28.527579
36 28.501464
37 28.486008
38 28.427770
39 28.273259
40 28.246308
41 28.233689
42 28.230566
43 28.229490
44 28.222546
45 28.208956
46 28.203117
47 28.192405
48 28.145222
49 28.127491
50 28.097730
51 28.075805
52 28.073046
53 28.069988
54 28.068035
55 28.033447
56 28.011991
57 27.969768
58 27.913826
59 27.913650
60 27.887890
61 27.861003
62 27.845966
63 27.805602
64 27.608687
65 27.603341
66 27.566721
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #8 of 52
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #8 of 52
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.365 0.612 0.919 +25.89 4.50 0 2 34.66/ 34.66
2 4 0.918 0.874 0.449 +23.02 4.12 15 2 32.81/ 32.82
3 11 0.104 0.932 0.606 +22.90 3.79 13 2 31.20/ 31.20
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.887263 2
2 23.015595 2
3 22.895928 2
$$
SET #16 of 32 TRIAL #9 of 52
----------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4915
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7028 (4.93)
Highest Score (Z-score): 31.8737 (3.89)
Lowest Score (Z-score): -6.70564 (-3.94)
Finding symmetry equivalents...
Done
1024 unique interpolated peaks in FTF
Storing points...
Done
1024 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 106 sites over 67.5% of top
106 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.549 0.561 0.497 31.9891 3.92
2 0.860 0.915 0.351 31.7223 3.86
3 0.860 0.915 0.350 31.7102 3.86
#SITES = 106: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.989053
2 31.722251
3 31.710203
4 31.548922
5 31.510630
6 31.503507
7 31.219159
8 31.213653
9 30.541171
10 30.498707
11 30.496588
12 30.222654
13 29.774123
14 29.508915
15 29.482526
16 29.456735
17 29.453154
18 29.448984
19 29.267790
20 29.265381
21 29.261455
22 29.260332
23 28.925926
24 28.867668
25 28.811503
26 28.760940
27 28.751216
28 28.745720
29 28.694418
30 28.661884
31 28.625544
32 28.618652
33 28.612602
34 28.441989
35 28.412150
36 28.389111
37 28.366107
38 28.313566
39 28.243258
40 28.164107
41 28.153130
42 28.006400
43 27.985754
44 27.947916
45 27.940226
46 27.735125
47 27.718343
48 27.706992
49 27.701492
50 27.594250
51 27.545844
52 27.527780
53 27.512617
54 27.500195
55 27.497562
56 27.487198
57 27.462177
58 27.417987
59 27.382195
60 27.277166
61 27.223844
62 27.215540
63 27.201778
64 27.175541
65 27.168027
66 27.091597
67 27.033013
68 27.014098
69 26.918757
70 26.914429
71 26.907617
72 26.896416
73 26.890680
74 26.858311
75 26.843765
76 26.835104
77 26.825915
78 26.825788
79 26.788216
80 26.733621
81 26.663846
82 26.661846
83 26.656614
84 26.560015
85 26.553470
86 26.542499
87 26.519327
88 26.427908
89 26.319497
90 26.310643
91 26.297190
92 26.284595
93 26.278331
94 26.268213
95 26.209487
96 26.195942
97 26.192367
98 26.189878
99 26.047723
100 26.008507
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #9 of 52
0% 100%
|==| DONE
Top 106 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #9 of 52
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.860 0.915 0.350 +22.70 3.86 0 2 31.71/ 31.72
2 1 0.549 0.561 0.497 +22.01 3.92 9 1 31.99/ 31.99
3 7 0.215 0.119 0.785 +21.50 3.76 12 2 31.22/ 31.22
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.704815 2
2 22.013142 1
3 21.496576 2
$$
SET #16 of 32 TRIAL #10 of 52
-----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8313
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.7794 (4.69)
Highest Score (Z-score): 33.9179 (4.29)
Lowest Score (Z-score): -4.87907 (-3.98)
Finding symmetry equivalents...
Done
1004 unique interpolated peaks in FTF
Storing points...
Done
1004 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.530 0.693 0.407 34.0730 4.32
2 0.212 0.604 0.036 32.7026 4.03
3 0.453 0.085 0.030 32.6976 4.03
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.073014
2 32.702635
3 32.697624
4 32.477025
5 32.227462
6 32.219760
7 31.924288
8 31.813403
9 31.809836
10 31.714748
11 31.698103
12 31.687208
13 31.669883
14 31.640660
15 31.615242
16 31.598098
17 31.564647
18 31.421918
19 31.316800
20 31.261987
21 31.206725
22 30.981602
23 30.846747
24 30.628257
25 30.617623
26 30.415985
27 30.294186
28 30.260606
29 30.151499
30 30.150763
31 30.130148
32 30.107356
33 30.097391
34 29.960710
35 29.894815
36 29.886684
37 29.708105
38 29.688139
39 29.670545
40 29.664119
41 29.313592
42 29.310038
43 29.172466
44 29.147356
45 28.976070
46 28.859872
47 28.836621
48 28.820479
49 28.810822
50 28.745481
51 28.704776
52 28.559664
53 28.546951
54 28.490202
55 28.474425
56 28.470137
57 28.398098
58 28.260200
59 28.158357
60 28.153699
61 28.103777
62 28.085828
63 28.067677
64 28.053727
65 27.997287
66 27.977244
67 27.950606
68 27.940475
69 27.914494
70 27.894541
71 27.648218
72 27.581309
73 27.503432
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #10 of 52
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #10 of 52
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.530 0.693 0.407 +25.00 4.32 0 1 34.07/ 34.07
2 7 0.205 0.580 0.021 +23.79 3.87 11 3 31.92/ 32.70
3 3 0.453 0.085 0.030 +22.95 4.03 14 1 32.70/ 32.70
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.000479 1
2 23.794961 3
3 22.952411 1
$$
SET #16 of 32 TRIAL #11 of 52
-----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2293
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8515 (4.46)
Highest Score (Z-score): 31.4786 (3.96)
Lowest Score (Z-score): -6.49256 (-4.57)
Finding symmetry equivalents...
Done
989 unique interpolated peaks in FTF
Storing points...
Done
989 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 104 sites over 67.5% of top
104 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.953 0.967 0.564 31.5380 3.97
2 0.351 0.425 0.048 31.4199 3.94
3 0.351 0.425 0.048 31.3985 3.94
#SITES = 104: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.538013
2 31.419851
3 31.398544
4 31.304843
5 30.909460
6 30.893823
7 30.885059
8 30.874007
9 30.859523
10 29.685993
11 29.164896
12 28.858553
13 28.853437
14 28.846823
15 28.845621
16 28.726009
17 28.702882
18 28.634238
19 28.592933
20 28.446145
21 28.443262
22 28.300457
23 28.299438
24 28.283970
25 28.272542
26 28.262531
27 28.252157
28 28.248619
29 28.232061
30 28.151927
31 27.929705
32 27.929315
33 27.918879
34 27.909903
35 27.850648
36 27.837229
37 27.837024
38 27.813218
39 27.771210
40 27.739272
41 27.736849
42 27.734634
43 27.652456
44 27.636983
45 27.567347
46 27.478027
47 27.403259
48 27.395405
49 27.373614
50 27.366091
51 27.338608
52 27.298878
53 27.284210
54 27.235550
55 27.186348
56 27.183724
57 27.160236
58 27.158342
59 27.093050
60 26.882454
61 26.794796
62 26.784490
63 26.768377
64 26.711248
65 26.666341
66 26.546843
67 26.519377
68 26.518935
69 26.515202
70 26.459243
71 26.444859
72 26.436797
73 26.392182
74 26.379799
75 26.360331
76 26.315476
77 26.307878
78 26.289153
79 26.279564
80 26.261237
81 26.208645
82 26.204586
83 26.182046
84 26.161575
85 26.143197
86 26.113690
87 26.101349
88 26.094848
89 26.070385
90 26.045917
91 26.044138
92 26.024994
93 25.987712
94 25.981708
95 25.961853
96 25.941008
97 25.929897
98 25.927368
99 25.925539
100 25.847650
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #11 of 52
0% 100%
|==| DONE
Top 104 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #11 of 52
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 58 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.887 0.638 0.010 +23.41 3.92 0 1 31.30/ 31.30
2 7 0.417 0.391 0.177 +22.51 3.82 11 2 30.89/ 30.89
3 2 0.351 0.425 0.048 +22.16 3.94 10 2 31.42/ 31.42
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.411747 1
2 22.513143 2
3 22.164294 2
$$
SET #16 of 32 TRIAL #12 of 52
-----------------------------
Search Euler = 278.4 89.9 140.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0785
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8779 (4.79)
Highest Score (Z-score): 34.6714 (4.55)
Lowest Score (Z-score): -6.20493 (-3.99)
Finding symmetry equivalents...
Done
867 unique interpolated peaks in FTF
Storing points...
Done
867 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.374 0.627 0.918 34.8532 4.59
2 0.375 0.629 0.919 34.8276 4.58
3 0.918 0.878 0.449 33.1218 4.23
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.853237
2 34.827556
3 33.121792
4 32.569582
5 31.502793
6 31.169225
7 31.160478
8 31.144974
9 30.363023
10 30.362947
11 30.258328
12 29.835047
13 29.686577
14 29.486451
15 29.442441
16 29.430737
17 29.428062
18 29.172068
19 29.145305
20 29.062297
21 29.017436
22 28.998264
23 28.942661
24 28.741046
25 28.719088
26 28.683841
27 28.529689
28 28.512427
29 28.511098
30 28.502740
31 28.393240
32 28.312655
33 28.312171
34 28.310184
35 28.257691
36 28.247373
37 28.219602
38 28.153614
39 28.113837
40 28.043309
41 28.038250
42 28.027283
43 28.020145
44 28.000007
45 27.984757
46 27.978704
47 27.972143
48 27.963422
49 27.946171
50 27.807923
51 27.806955
52 27.745303
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #12 of 52
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #12 of 52
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.374 0.627 0.918 +25.66 4.59 0 2 34.85/ 34.85
2 4 0.677 0.382 0.946 +24.24 4.11 10 1 32.57/ 32.57
3 5 0.108 0.940 0.605 +23.37 3.89 13 1 31.50/ 31.50
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.659428 2
2 24.239424 1
3 23.366591 1
$$
SET #16 of 32 TRIAL #13 of 52
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.817
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.37 (4.65)
Highest Score (Z-score): 33.1608 (4.26)
Lowest Score (Z-score): -7.38867 (-4.47)
Finding symmetry equivalents...
Done
1033 unique interpolated peaks in FTF
Storing points...
Done
1033 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.885 0.002 0.437 33.3580 4.30
2 0.321 0.393 0.050 32.8198 4.19
3 0.321 0.393 0.050 32.8116 4.19
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.358026
2 32.819828
3 32.811639
4 32.677062
5 32.671299
6 32.335696
7 32.326839
8 32.050454
9 31.061839
10 31.055950
11 30.902432
12 30.511895
13 30.485055
14 30.342344
15 30.289715
16 30.240353
17 30.151796
18 30.035110
19 29.799413
20 29.686878
21 29.499838
22 29.421404
23 29.395210
24 29.337885
25 29.334650
26 29.155744
27 29.123098
28 28.945393
29 28.918449
30 28.903006
31 28.816126
32 28.611155
33 28.324285
34 28.315897
35 28.231071
36 28.197915
37 28.178179
38 28.165115
39 28.144612
40 28.130821
41 28.088504
42 28.039040
43 27.890530
44 27.804962
45 27.772474
46 27.751329
47 27.723575
48 27.664534
49 27.537770
50 27.247316
51 27.082698
52 27.043388
53 27.028308
54 27.026378
55 27.017358
56 27.014720
57 26.989876
58 26.986559
59 26.975921
60 26.957413
61 26.952533
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #13 of 52
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #13 of 52
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.885 0.002 0.437 +24.73 4.30 0 1 33.36/ 33.36
2 3 0.321 0.393 0.050 +23.89 4.19 13 2 32.81/ 32.82
3 7 0.779 0.119 0.530 +23.69 4.08 5 3 32.33/ 32.34
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.725037 1
2 23.890199 2
3 23.687420 3
$$
SET #16 of 32 TRIAL #14 of 52
-----------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0785
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3735 (4.74)
Highest Score (Z-score): 35.4461 (4.66)
Lowest Score (Z-score): -6.51841 (-4.20)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.450 0.161 0.949 35.5824 4.69
2 0.450 0.160 0.948 35.5733 4.68
3 0.845 0.725 0.492 32.9779 4.14
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.582441
2 35.573322
3 32.977946
4 32.964427
5 32.549503
6 32.524524
7 31.442819
8 31.378477
9 31.290351
10 31.237313
11 31.222628
12 30.695302
13 29.717329
14 29.712576
15 29.644629
16 29.623886
17 29.563629
18 29.412819
19 29.400416
20 29.396076
21 29.277471
22 29.208795
23 29.123802
24 29.056885
25 29.018618
26 28.974178
27 28.954999
28 28.952740
29 28.944281
30 28.894320
31 28.850904
32 28.601348
33 28.472303
34 28.469948
35 28.381019
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #14 of 52
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #14 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.450 0.161 0.949 +26.83 4.69 0 2 35.58/ 35.58
2 4 0.845 0.725 0.493 +24.00 4.13 14 2 32.96/ 32.98
3 5 0.655 0.538 0.883 +23.71 4.05 8 2 32.55/ 32.55
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.829086 2
2 23.997587 2
3 23.711563 2
$$
SET #16 of 32 TRIAL #15 of 52
-----------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7283
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4093 (4.53)
Highest Score (Z-score): 31.0561 (3.90)
Lowest Score (Z-score): -7.16326 (-4.55)
Finding symmetry equivalents...
Done
936 unique interpolated peaks in FTF
Storing points...
Done
936 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 99 sites over 67.5% of top
99 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.877 0.985 0.432 31.0806 3.90
2 0.879 0.988 0.433 31.0632 3.90
3 0.343 0.409 0.047 30.9130 3.87
#SITES = 99: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.080557
2 31.063230
3 30.912957
4 30.872224
5 30.869685
6 30.659892
7 30.626016
8 30.608131
9 30.599571
10 30.472384
11 30.447764
12 30.186984
13 30.105902
14 30.100062
15 30.029840
16 29.796796
17 29.788988
18 29.430983
19 29.361329
20 29.301357
21 28.951696
22 28.941622
23 28.940415
24 28.940060
25 28.927325
26 28.754981
27 28.637902
28 28.607975
29 28.508148
30 28.498810
31 28.384657
32 28.358869
33 28.339286
34 28.251302
35 28.231719
36 28.154431
37 28.103102
38 27.996080
39 27.984718
40 27.884810
41 27.869779
42 27.866707
43 27.802161
44 27.781989
45 27.775616
46 27.620042
47 27.612081
48 27.578741
49 27.557601
50 27.278158
51 27.130103
52 27.077394
53 27.076865
54 27.015119
55 27.002084
56 26.960458
57 26.953814
58 26.790926
59 26.756224
60 26.639536
61 26.594019
62 26.571051
63 26.566599
64 26.515271
65 26.515180
66 26.305582
67 26.287896
68 26.249288
69 26.240681
70 26.214109
71 26.016804
72 25.978579
73 25.956067
74 25.802304
75 25.768728
76 25.728753
77 25.726333
78 25.713641
79 25.679889
80 25.676233
81 25.666485
82 25.653907
83 25.650848
84 25.634086
85 25.602193
86 25.584258
87 25.575660
88 25.562636
89 25.528309
90 25.513691
91 25.495388
92 25.458386
93 25.445388
94 25.400145
95 25.399896
96 25.394566
97 25.392470
98 25.381481
99 25.372548
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #15 of 52
0% 100%
|==| DONE
Top 99 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #15 of 52
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.896 0.643 0.019 +22.86 3.86 0 1 30.87/ 30.87
2 2 0.879 0.988 0.433 +22.51 3.90 12 2 31.06/ 31.08
3 17 0.506 0.500 0.428 +22.44 3.62 14 2 29.79/ 29.80
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.858841 1
2 22.514719 2
3 22.442728 2
$$
SET #16 of 32 TRIAL #16 of 52
-----------------------------
Search Euler = 280.4 97.0 146.9, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2386
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6322 (4.82)
Highest Score (Z-score): 34.1404 (4.46)
Lowest Score (Z-score): -6.66575 (-4.00)
Finding symmetry equivalents...
Done
908 unique interpolated peaks in FTF
Storing points...
Done
908 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.684 0.386 0.947 34.2763 4.49
2 0.684 0.386 0.948 34.2677 4.49
3 0.393 0.643 0.923 32.8602 4.19
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.276340
2 34.267723
3 32.860225
4 32.826072
5 32.207758
6 31.687412
7 31.618770
8 31.580560
9 30.127538
10 29.633243
11 29.551721
12 29.065616
13 29.043638
14 28.987532
15 28.973342
16 28.878940
17 28.873264
18 28.659167
19 28.642225
20 28.627681
21 28.598070
22 28.504924
23 28.465823
24 28.437469
25 28.328303
26 28.225638
27 28.000032
28 27.956404
29 27.948819
30 27.934346
31 27.759845
32 27.753381
33 27.693022
34 27.680805
35 27.590162
36 27.573777
37 27.557246
38 27.521355
39 27.511176
40 27.505934
41 27.372915
42 27.328711
43 27.255016
44 27.250430
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #16 of 52
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #16 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.684 0.386 0.947 +25.12 4.49 0 2 34.28/ 34.28
2 3 0.393 0.643 0.923 +23.22 4.19 10 3 32.86/ 32.86
3 8 0.700 0.909 0.443 +22.60 3.93 15 1 31.58/ 31.58
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.118180 2
2 23.215505 3
3 22.603011 1
$$
SET #16 of 32 TRIAL #17 of 52
-----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2576
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5583 (5.14)
Highest Score (Z-score): 34.8152 (4.52)
Lowest Score (Z-score): -11.8313 (-4.55)
Finding symmetry equivalents...
Done
813 unique interpolated peaks in FTF
Storing points...
Done
813 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.792 0.667 0.126 34.9053 4.54
2 0.259 0.268 0.712 31.4396 3.87
3 0.738 0.816 0.441 31.1512 3.81
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.905313
2 31.439641
3 31.151192
4 31.138409
5 30.932340
6 30.908746
7 30.879554
8 30.438844
9 30.409838
10 30.126131
11 30.103501
12 30.033203
13 30.003505
14 29.755780
15 29.468778
16 29.455514
17 29.322788
18 29.200691
19 29.178863
20 29.157451
21 29.149979
22 29.120555
23 29.085423
24 28.843790
25 28.823582
26 28.753579
27 28.739266
28 28.548673
29 28.461997
30 28.178389
31 28.030963
32 27.968427
33 27.947769
34 27.945643
35 27.670680
36 27.627777
37 27.536216
38 27.535447
39 27.518524
40 27.512566
41 27.487850
42 27.331127
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #17 of 52
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #17 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.792 0.667 0.126 +25.32 4.54 0 1 34.91/ 34.91
2 6 0.463 0.807 0.969 +21.97 3.76 10 2 30.91/ 30.93
3 3 0.738 0.816 0.441 +21.38 3.81 9 2 31.15/ 31.15
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.318489 1
2 21.972119 2
3 21.383785 2
$$
SET #16 of 32 TRIAL #18 of 52
-----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7273
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.502 (4.68)
Highest Score (Z-score): 30.7103 (3.89)
Lowest Score (Z-score): -6.88355 (-4.14)
Finding symmetry equivalents...
Done
917 unique interpolated peaks in FTF
Storing points...
Done
917 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 127 sites over 67.5% of top
127 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.214 0.058 0.650 30.7747 3.91
2 0.444 0.886 0.982 29.8711 3.71
3 0.444 0.887 0.982 29.8366 3.71
#SITES = 127: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.774739
2 29.871140
3 29.836590
4 29.615763
5 29.607857
6 29.585802
7 29.564086
8 28.724475
9 28.613874
10 28.605849
11 28.432666
12 28.411683
13 28.363597
14 28.345331
15 28.244079
16 28.178256
17 28.111124
18 28.086618
19 28.068450
20 28.006757
21 28.004336
22 27.967868
23 27.946104
24 27.933908
25 27.929001
26 27.808024
27 27.629416
28 27.617710
29 27.326573
30 27.159985
31 27.017781
32 27.008915
33 27.008171
34 26.996419
35 26.953227
36 26.771240
37 26.710565
38 26.705926
39 26.655598
40 26.611297
41 26.590222
42 26.551514
43 26.463488
44 26.426150
45 26.423633
46 26.417927
47 26.354625
48 26.342306
49 26.321895
50 26.239089
51 26.223061
52 26.184952
53 26.180080
54 26.158752
55 26.123852
56 26.111727
57 26.080111
58 26.069337
59 26.067378
60 25.988647
61 25.976831
62 25.958249
63 25.937072
64 25.879929
65 25.875142
66 25.854415
67 25.815938
68 25.777500
69 25.772344
70 25.754677
71 25.713008
72 25.696066
73 25.693863
74 25.689371
75 25.678797
76 25.675765
77 25.619445
78 25.611972
79 25.604576
80 25.596145
81 25.581543
82 25.579735
83 25.569540
84 25.568304
85 25.546559
86 25.519572
87 25.498675
88 25.492504
89 25.468443
90 25.461130
91 25.451884
92 25.372307
93 25.349984
94 25.344406
95 25.315853
96 25.314852
97 25.314799
98 25.306186
99 25.295173
100 25.293072
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #18 of 52
0% 100%
|==| DONE
Top 127 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #18 of 52
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 69 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.214 0.058 0.650 +22.28 3.91 0 1 30.77/ 30.77
2 2 0.444 0.886 0.982 +21.35 3.71 12 2 29.87/ 29.87
3 7 0.226 0.901 0.055 +20.79 3.65 12 2 29.56/ 29.59
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.275544 1
2 21.352712 2
3 20.785563 2
$$
SET #16 of 32 TRIAL #19 of 52
-----------------------------
Search Euler = 92.1 28.0 137.0, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5333
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8091 (4.61)
Highest Score (Z-score): 31.4584 (4.05)
Lowest Score (Z-score): -8.22644 (-4.57)
Finding symmetry equivalents...
Done
890 unique interpolated peaks in FTF
Storing points...
Done
890 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 84 sites over 67.5% of top
84 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.931 0.099 0.555 31.6396 4.09
2 0.932 0.099 0.555 31.6253 4.08
3 0.450 0.943 0.472 30.7787 3.90
#SITES = 84: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.639586
2 31.625333
3 30.778679
4 30.686841
5 30.340995
6 30.316867
7 30.049549
8 30.048935
9 29.638379
10 29.456172
11 29.414980
12 29.409469
13 29.409324
14 29.236143
15 29.200671
16 29.126354
17 29.111075
18 28.930552
19 28.372140
20 28.338072
21 27.783906
22 27.764881
23 27.644869
24 27.635201
25 27.577056
26 27.539400
27 27.521338
28 27.512766
29 27.468208
30 27.418707
31 27.353986
32 27.233953
33 27.066372
34 27.044838
35 27.031749
36 27.022177
37 27.016623
38 26.979562
39 26.960286
40 26.804078
41 26.795278
42 26.708774
43 26.707116
44 26.697964
45 26.682984
46 26.600754
47 26.596725
48 26.569979
49 26.529720
50 26.529640
51 26.528093
52 26.520024
53 26.498445
54 26.433816
55 26.339353
56 26.306973
57 26.272793
58 26.262387
59 26.241164
60 26.168958
61 26.161673
62 26.156312
63 26.084114
64 26.043121
65 26.039775
66 26.035892
67 25.985893
68 25.929732
69 25.905591
70 25.859677
71 25.770847
72 25.760692
73 25.758436
74 25.754017
75 25.746527
76 25.732777
77 25.683913
78 25.633996
79 25.624978
80 25.604791
81 25.604483
82 25.565535
83 25.533308
84 25.530028
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #19 of 52
0% 100%
|==| DONE
Top 84 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #19 of 52
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.931 0.099 0.555 +23.51 4.09 0 2 31.64/ 31.64
2 6 0.443 0.879 0.975 +21.81 3.80 15 2 30.32/ 30.34
3 8 0.200 0.041 0.645 +21.54 3.74 7 2 30.05/ 30.05
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.510188 2
2 21.806256 2
3 21.540873 2
$$
SET #16 of 32 TRIAL #20 of 52
-----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7968
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5625 (4.97)
Highest Score (Z-score): 34.3337 (4.38)
Lowest Score (Z-score): -7.54814 (-4.04)
Finding symmetry equivalents...
Done
796 unique interpolated peaks in FTF
Storing points...
Done
796 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.645 0.069 0.601 34.4644 4.40
2 0.122 0.036 0.586 34.0059 4.31
3 0.122 0.036 0.585 33.9986 4.31
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.464398
2 34.005861
3 33.998583
4 33.837549
5 33.765781
6 33.519736
7 32.510945
8 31.453475
9 31.238096
10 31.072157
11 31.069536
12 30.894198
13 30.879875
14 30.864084
15 30.800234
16 30.619557
17 30.434856
18 30.331266
19 30.302182
20 30.256244
21 30.248907
22 30.233126
23 29.866188
24 29.544741
25 29.541522
26 29.512261
27 29.512095
28 29.394623
29 29.302391
30 28.959573
31 28.955750
32 28.905804
33 28.438772
34 28.294487
35 28.290459
36 28.252529
37 28.252512
38 28.251196
39 28.084025
40 27.778920
41 27.745802
42 27.703948
43 27.694268
44 27.568986
45 27.467019
46 27.439134
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #20 of 52
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #20 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.122 0.036 0.585 +24.46 4.31 0 2 34.00/ 34.01
2 4 0.078 0.584 0.114 +24.16 4.28 14 2 33.84/ 33.84
3 1 0.645 0.069 0.601 +23.66 4.40 10 1 34.46/ 34.46
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.455677 2
2 24.162718 2
3 23.658736 1
$$
SET #16 of 32 TRIAL #21 of 52
-----------------------------
Search Euler = 78.6 78.4 329.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3205
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5351 (4.55)
Highest Score (Z-score): 32.9156 (4.48)
Lowest Score (Z-score): -7.11889 (-4.32)
Finding symmetry equivalents...
Done
974 unique interpolated peaks in FTF
Storing points...
Done
974 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.942 0.962 0.562 33.0746 4.52
2 0.939 0.961 0.561 33.0308 4.51
3 0.952 0.973 0.565 32.7665 4.45
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.074621
2 33.030757
3 32.766521
4 31.839328
5 31.638517
6 30.176728
7 30.160598
8 29.963193
9 29.950726
10 29.769207
11 29.753783
12 29.075658
13 28.762488
14 28.333860
15 28.320498
16 28.287110
17 28.028627
18 27.925611
19 27.915728
20 27.725541
21 27.708897
22 27.686110
23 27.660432
24 27.570605
25 27.548048
26 27.348067
27 27.208052
28 27.184000
29 27.173990
30 27.156488
31 26.984417
32 26.962773
33 26.853166
34 26.847892
35 26.840359
36 26.837283
37 26.822579
38 26.787766
39 26.780332
40 26.770545
41 26.747792
42 26.726523
43 26.725942
44 26.634863
45 26.571161
46 26.559746
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #21 of 52
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #21 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.939 0.961 0.561 +24.08 4.51 0 3 33.03/ 33.07
2 4 0.731 0.981 0.570 +22.78 4.25 5 2 31.84/ 31.84
3 11 0.906 0.472 0.055 +22.66 3.79 15 1 29.75/ 29.75
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.075560 3
2 22.780900 2
3 22.663528 1
$$
SET #16 of 32 TRIAL #22 of 52
-----------------------------
Search Euler = 275.7 92.4 145.2, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2868
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1972 (4.78)
Highest Score (Z-score): 33.1928 (4.39)
Lowest Score (Z-score): -7.51079 (-4.12)
Finding symmetry equivalents...
Done
928 unique interpolated peaks in FTF
Storing points...
Done
928 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.379 0.625 0.922 33.3859 4.43
2 0.379 0.625 0.922 33.3545 4.43
3 0.364 0.611 0.916 32.6192 4.27
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.385881
2 33.354471
3 32.619242
4 32.147304
5 31.591544
6 30.855603
7 30.445047
8 30.140498
9 30.126986
10 29.896554
11 29.866662
12 29.811433
13 29.810708
14 29.687645
15 29.589044
16 29.574184
17 29.566335
18 29.431104
19 29.190224
20 28.978798
21 28.910503
22 28.907445
23 28.791368
24 28.718985
25 28.403721
26 28.339514
27 28.315484
28 28.164252
29 27.990063
30 27.957610
31 27.904968
32 27.891873
33 27.761105
34 27.737022
35 27.718545
36 27.702559
37 27.561366
38 27.364405
39 27.361387
40 27.280356
41 27.257017
42 27.239219
43 27.190204
44 27.032195
45 27.023292
46 27.022493
47 27.008558
48 26.978050
49 26.938159
50 26.679905
51 26.676340
52 26.669282
53 26.667686
54 26.650066
55 26.645571
56 26.624771
57 26.598776
58 26.552868
59 26.552616
60 26.542036
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #22 of 52
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #22 of 52
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.379 0.625 0.922 +24.15 4.43 0 3 33.39/ 33.39
2 5 0.686 0.384 0.947 +23.25 4.06 10 2 31.59/ 31.59
3 7 0.830 0.055 0.539 +22.25 3.82 13 1 30.45/ 30.45
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.145058 3
2 23.247701 2
3 22.248052 1
$$
SET #16 of 32 TRIAL #23 of 52
-----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5437
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6073 (4.74)
Highest Score (Z-score): 31.3068 (3.94)
Lowest Score (Z-score): -8.58119 (-4.47)
Finding symmetry equivalents...
Done
966 unique interpolated peaks in FTF
Storing points...
Done
966 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 109 sites over 67.5% of top
109 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.523 0.910 0.917 31.3272 3.95
2 0.522 0.909 0.916 31.2931 3.94
3 0.084 0.166 0.580 29.7469 3.61
#SITES = 109: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.327233
2 31.293100
3 29.746856
4 29.630153
5 29.480168
6 29.458395
7 29.335827
8 29.148407
9 29.045769
10 29.042434
11 29.006286
12 28.969604
13 28.965055
14 28.396355
15 28.290816
16 28.110497
17 27.899434
18 27.857195
19 27.838671
20 27.818814
21 27.790230
22 27.778940
23 27.728935
24 27.691764
25 27.687803
26 27.646268
27 27.645912
28 27.531566
29 27.510360
30 27.303186
31 27.198278
32 27.093161
33 26.906977
34 26.896585
35 26.843998
36 26.830749
37 26.725159
38 26.683092
39 26.667293
40 26.662803
41 26.660075
42 26.657188
43 26.632779
44 26.610861
45 26.609049
46 26.608249
47 26.604271
48 26.587547
49 26.565394
50 26.557813
51 26.508191
52 26.500515
53 26.460412
54 26.442875
55 26.391617
56 26.349718
57 26.344587
58 26.343513
59 26.298071
60 26.294317
61 26.276158
62 26.249302
63 26.238991
64 26.187671
65 26.180734
66 26.166660
67 26.101476
68 26.080488
69 26.042322
70 25.975185
71 25.929667
72 25.877291
73 25.824740
74 25.823915
75 25.823161
76 25.818003
77 25.810909
78 25.780604
79 25.778958
80 25.750104
81 25.732856
82 25.724915
83 25.720272
84 25.714812
85 25.689882
86 25.687175
87 25.651652
88 25.649092
89 25.641238
90 25.625607
91 25.623430
92 25.602310
93 25.591481
94 25.570612
95 25.548268
96 25.523600
97 25.506110
98 25.474581
99 25.410413
100 25.339401
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #23 of 52
0% 100%
|==| DONE
Top 109 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #23 of 52
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 66 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.834 0.516 0.996 +21.49 3.59 0 1 29.63/ 29.63
2 3 0.084 0.166 0.580 +21.45 3.61 15 1 29.75/ 29.75
3 2 0.522 0.909 0.916 +21.14 3.94 11 2 31.29/ 31.33
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.486361 1
2 21.454445 1
3 21.138178 2
$$
SET #16 of 32 TRIAL #24 of 52
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2684
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.606 (4.78)
Highest Score (Z-score): 35.119 (4.71)
Lowest Score (Z-score): -9.20917 (-4.56)
Finding symmetry equivalents...
Done
1005 unique interpolated peaks in FTF
Storing points...
Done
1005 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 19 sites over 67.5% of top
19 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.679 0.987 0.495 35.2993 4.75
2 0.678 0.987 0.495 35.2823 4.74
3 0.380 0.864 0.944 32.6531 4.19
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.299260
2 35.282280
3 32.653088
4 32.309374
5 31.424982
6 30.336667
7 30.323496
8 29.728417
9 29.386138
10 28.716883
11 28.688465
12 28.670332
13 28.341421
14 28.337963
15 28.275813
16 28.275469
17 28.136773
18 28.118651
19 28.063725
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #24 of 52
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #24 of 52
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.679 0.987 0.495 +25.14 4.75 0 2 35.30/ 35.30
2 4 0.838 0.906 0.572 +22.07 4.12 5 1 32.31/ 32.31
3 5 0.371 0.746 0.897 +21.92 3.94 14 1 31.42/ 31.42
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.139154 2
2 22.074309 1
3 21.916182 1
$$
SET #16 of 32 TRIAL #25 of 52
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0739
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6612 (5.03)
Highest Score (Z-score): 31.7369 (3.99)
Lowest Score (Z-score): -9.4029 (-4.18)
Finding symmetry equivalents...
Done
942 unique interpolated peaks in FTF
Storing points...
Done
942 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 96 sites over 67.5% of top
96 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.688 0.857 0.498 31.8514 4.01
2 0.349 0.918 0.394 31.6737 3.98
3 0.349 0.917 0.394 31.6390 3.97
#SITES = 96: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.851358
2 31.673744
3 31.638963
4 31.470411
5 31.067650
6 30.957328
7 30.951228
8 30.641045
9 30.639594
10 30.290322
11 29.410132
12 29.350424
13 29.339181
14 29.256490
15 29.204177
16 29.179155
17 29.156285
18 29.105308
19 29.081636
20 29.065813
21 28.964508
22 28.730983
23 28.725367
24 28.629539
25 28.583331
26 28.502646
27 28.484145
28 28.446777
29 28.268006
30 28.150886
31 28.036466
32 28.018620
33 27.935118
34 27.795331
35 27.769322
36 27.768855
37 27.757568
38 27.702171
39 27.684717
40 27.552792
41 27.539907
42 27.459867
43 27.436373
44 27.434566
45 27.253748
46 27.235992
47 27.154615
48 27.121738
49 27.052610
50 27.050891
51 27.027941
52 27.019486
53 27.010163
54 26.995674
55 26.971156
56 26.797485
57 26.772203
58 26.750297
59 26.700437
60 26.696621
61 26.694881
62 26.652151
63 26.631891
64 26.586253
65 26.577249
66 26.570398
67 26.566730
68 26.555956
69 26.514553
70 26.442715
71 26.296870
72 26.272007
73 26.096558
74 26.060354
75 26.012755
76 26.000019
77 25.956363
78 25.920554
79 25.873624
80 25.854574
81 25.797644
82 25.751894
83 25.747333
84 25.741282
85 25.740760
86 25.646574
87 25.620048
88 25.586517
89 25.582189
90 25.581634
91 25.461387
92 25.446641
93 25.383829
94 25.358917
95 25.331970
96 25.301283
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #25 of 52
0% 100%
|==| DONE
Top 96 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #25 of 52
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 55 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.950 0.059 0.473 +22.40 3.94 0 2 31.47/ 31.47
2 1 0.688 0.857 0.498 +22.30 4.01 5 1 31.85/ 31.85
3 2 0.349 0.918 0.394 +21.60 3.98 10 2 31.67/ 31.67
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.395138 2
2 22.299505 1
3 21.597684 2
$$
SET #16 of 32 TRIAL #26 of 52
-----------------------------
Search Euler = 96.5 32.6 131.4, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5474
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7414 (4.57)
Highest Score (Z-score): 31.4592 (4.10)
Lowest Score (Z-score): -6.58825 (-4.23)
Finding symmetry equivalents...
Done
1007 unique interpolated peaks in FTF
Storing points...
Done
1007 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.451 0.946 0.472 31.5892 4.13
2 0.296 0.407 0.480 30.5978 3.91
3 0.448 0.825 0.927 30.4518 3.88
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.589233
2 30.597762
3 30.451772
4 30.423090
5 30.108770
6 30.061869
7 29.832140
8 29.779250
9 29.670726
10 29.336227
11 29.320511
12 28.857533
13 28.844508
14 28.418385
15 28.362172
16 28.279874
17 28.270912
18 28.104828
19 28.099079
20 27.904675
21 27.891923
22 27.662771
23 27.612995
24 27.582848
25 27.557058
26 27.554692
27 27.481442
28 27.348556
29 27.182346
30 27.180563
31 27.174805
32 27.145344
33 27.143519
34 27.138320
35 27.102744
36 27.096323
37 27.095789
38 27.087600
39 26.869917
40 26.866621
41 26.794657
42 26.694977
43 26.694677
44 26.691507
45 26.690004
46 26.588935
47 26.558924
48 26.540061
49 26.425582
50 26.265816
51 26.218183
52 26.187700
53 26.158025
54 26.139564
55 26.113827
56 26.111921
57 26.102681
58 26.026931
59 26.025705
60 26.018436
61 26.013734
62 26.009349
63 25.998007
64 25.973378
65 25.930094
66 25.917490
67 25.902690
68 25.901831
69 25.900956
70 25.894903
71 25.857139
72 25.840367
73 25.803626
74 25.800930
75 25.797361
76 25.796284
77 25.790582
78 25.771726
79 25.763221
80 25.760931
81 25.681359
82 25.681229
83 25.679656
84 25.561799
85 25.541078
86 25.486014
87 25.464512
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #26 of 52
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #26 of 52
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.296 0.407 0.480 +21.98 3.91 0 1 30.60/ 30.60
2 7 0.932 0.100 0.552 +21.76 3.74 8 2 29.83/ 29.83
3 1 0.451 0.946 0.472 +21.60 4.13 10 1 31.59/ 31.59
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.976028 1
2 21.764408 2
3 21.595446 1
$$
SET #16 of 32 TRIAL #27 of 52
-----------------------------
Search Euler = 276.0 66.7 131.9, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7415
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7211 (4.86)
Highest Score (Z-score): 35.8114 (4.95)
Lowest Score (Z-score): -7.02263 (-3.85)
Finding symmetry equivalents...
Done
1084 unique interpolated peaks in FTF
Storing points...
Done
1084 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.362 0.845 0.968 35.9848 4.99
2 0.362 0.846 0.969 35.9848 4.99
3 0.367 0.893 0.996 32.2629 4.22
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.984779
2 35.984774
3 32.262927
4 31.727374
5 31.714583
6 31.702847
7 30.199645
8 29.488998
9 29.469989
10 29.210116
11 29.190707
12 29.154388
13 29.138144
14 28.651313
15 28.631238
16 28.624843
17 28.540532
18 28.516674
19 28.464982
20 28.443661
21 28.381694
22 28.365679
23 28.298371
24 28.265655
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #27 of 52
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #27 of 52
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.362 0.845 0.968 +25.91 4.99 0 2 35.98/ 35.98
2 3 0.367 0.893 0.996 +23.52 4.22 1 2 32.26/ 32.26
3 4 0.093 0.024 0.051 +21.81 4.11 8 2 31.73/ 31.73
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.907562 2
2 23.516258 2
3 21.812812 2
$$
SET #16 of 32 TRIAL #28 of 52
-----------------------------
Search Euler = 81.7 77.8 320.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0504
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.598 (4.46)
Highest Score (Z-score): 31.4375 (4.22)
Lowest Score (Z-score): -10.4167 (-5.16)
Finding symmetry equivalents...
Done
921 unique interpolated peaks in FTF
Storing points...
Done
921 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.859 0.963 0.430 31.6541 4.27
2 0.866 0.976 0.435 31.3008 4.19
3 0.975 0.985 0.576 30.8899 4.10
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.654102
2 31.300817
3 30.889872
4 30.728262
5 29.909885
6 29.904840
7 28.976583
8 28.929385
9 28.817222
10 28.805576
11 28.770031
12 28.761007
13 28.715095
14 28.677480
15 28.677265
16 28.647440
17 28.395721
18 28.346642
19 28.263943
20 28.159139
21 28.155551
22 27.917490
23 27.878761
24 27.804165
25 27.799934
26 27.725941
27 27.712331
28 27.711662
29 27.706131
30 27.610681
31 27.576013
32 27.430391
33 27.292954
34 27.277196
35 27.120838
36 27.091500
37 26.685677
38 26.422171
39 26.372888
40 26.132214
41 26.033068
42 26.018841
43 25.963121
44 25.891927
45 25.861214
46 25.851327
47 25.822527
48 25.804737
49 25.793022
50 25.788735
51 25.788116
52 25.758248
53 25.690034
54 25.622709
55 25.614018
56 25.606767
57 25.589917
58 25.557583
59 25.536249
60 25.529686
61 25.509178
62 25.508774
63 25.504446
64 25.468364
65 25.467016
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #28 of 52
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #28 of 52
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.859 0.963 0.430 +23.72 4.27 0 2 31.65/ 31.65
2 4 0.745 0.003 0.575 +22.94 4.06 5 1 30.73/ 30.73
3 3 0.975 0.985 0.576 +21.61 4.10 4 1 30.89/ 30.89
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.716897 2
2 22.935574 1
3 21.612838 1
$$
SET #16 of 32 TRIAL #29 of 52
-----------------------------
Search Euler = 96.8 110.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2824
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7463 (4.96)
Highest Score (Z-score): 32.7936 (4.24)
Lowest Score (Z-score): -9.42518 (-4.27)
Finding symmetry equivalents...
Done
888 unique interpolated peaks in FTF
Storing points...
Done
888 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.369 0.939 0.925 32.8468 4.25
2 0.242 0.199 0.375 32.1814 4.12
3 0.107 0.233 0.875 31.0748 3.90
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.846792
2 32.181396
3 31.074844
4 30.896882
5 30.761642
6 30.743880
7 30.591381
8 30.580137
9 30.345696
10 30.075892
11 30.053347
12 29.604380
13 29.564172
14 29.315118
15 29.144133
16 29.097703
17 28.703718
18 28.550425
19 28.505843
20 28.400281
21 28.112916
22 27.988344
23 27.969721
24 27.961234
25 27.877796
26 27.866042
27 27.825308
28 27.754511
29 27.747158
30 27.709006
31 27.683631
32 27.607638
33 27.483438
34 27.474260
35 27.338968
36 27.260184
37 27.224067
38 27.196647
39 27.152024
40 27.085257
41 27.029566
42 27.015505
43 26.970319
44 26.952738
45 26.906735
46 26.904927
47 26.887533
48 26.825885
49 26.807378
50 26.801250
51 26.745017
52 26.688415
53 26.685448
54 26.605286
55 26.552534
56 26.552530
57 26.542098
58 26.344449
59 26.261067
60 26.252641
61 26.121229
62 26.054614
63 26.014169
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #29 of 52
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #29 of 52
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.242 0.199 0.375 +22.02 4.12 0 1 32.18/ 32.18
2 1 0.369 0.939 0.925 +21.79 4.25 13 1 32.85/ 32.85
3 4 0.964 0.776 0.117 +21.46 3.86 9 1 30.90/ 30.90
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.023977 1
2 21.785699 1
3 21.462676 1
$$
SET #16 of 32 TRIAL #30 of 52
-----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2774
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7307 (4.51)
Highest Score (Z-score): 31.7488 (4.22)
Lowest Score (Z-score): -8.4837 (-4.70)
Finding symmetry equivalents...
Done
1000 unique interpolated peaks in FTF
Storing points...
Done
1000 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.327 0.403 0.048 31.8587 4.24
2 0.887 0.647 0.007 31.2718 4.11
3 0.408 0.380 0.174 29.3416 3.68
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.858692
2 31.271802
3 29.341594
4 28.971764
5 28.969853
6 28.725059
7 28.708201
8 28.608507
9 28.197503
10 28.164591
11 28.076383
12 28.072859
13 28.048453
14 28.016440
15 27.782262
16 27.778107
17 27.680674
18 27.554591
19 27.534693
20 27.504785
21 27.494473
22 27.477686
23 27.281268
24 27.272129
25 27.271644
26 27.268060
27 27.257310
28 27.256567
29 27.249411
30 27.215691
31 27.075234
32 26.987296
33 26.981865
34 26.969379
35 26.961600
36 26.943061
37 26.931069
38 26.904507
39 26.898316
40 26.890396
41 26.890046
42 26.874839
43 26.784376
44 26.778573
45 26.707148
46 26.689111
47 26.553717
48 26.472745
49 26.425806
50 26.386378
51 26.375153
52 26.316585
53 26.311976
54 26.302339
55 26.294937
56 26.283803
57 26.282728
58 26.270277
59 26.234188
60 26.224978
61 26.035616
62 26.025162
63 25.967473
64 25.880270
65 25.849784
66 25.788431
67 25.737233
68 25.732254
69 25.672730
70 25.671049
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #30 of 52
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #30 of 52
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.887 0.647 0.007 +23.77 4.11 0 1 31.27/ 31.27
2 1 0.327 0.403 0.048 +22.73 4.24 10 1 31.86/ 31.86
3 8 0.514 0.500 0.429 +21.08 3.52 14 2 28.61/ 28.61
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.768808 1
2 22.732639 1
3 21.075443 2
$$
SET #16 of 32 TRIAL #31 of 52
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5105
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8785 (4.92)
Highest Score (Z-score): 33.4389 (4.38)
Lowest Score (Z-score): -8.36756 (-4.12)
Finding symmetry equivalents...
Done
857 unique interpolated peaks in FTF
Storing points...
Done
857 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.634 0.063 0.591 33.6423 4.43
2 0.248 0.199 0.376 33.1500 4.33
3 0.692 0.089 0.051 31.3539 3.96
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.642269
2 33.149967
3 31.353899
4 30.827999
5 30.801523
6 30.761992
7 30.587507
8 30.415298
9 30.059953
10 29.916381
11 29.916311
12 29.817426
13 29.673388
14 29.601992
15 29.141541
16 29.138756
17 29.116259
18 28.940378
19 28.484119
20 28.444817
21 28.415721
22 28.383196
23 27.795577
24 27.770223
25 27.749492
26 27.702525
27 27.658114
28 27.564714
29 27.510580
30 27.437445
31 27.398060
32 27.334463
33 27.261443
34 27.239020
35 27.216831
36 27.124448
37 27.093094
38 27.077566
39 27.049244
40 26.882287
41 26.859953
42 26.757089
43 26.735525
44 26.610033
45 26.604284
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #31 of 52
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #31 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.634 0.063 0.591 +23.44 4.43 0 1 33.64/ 33.64
2 2 0.248 0.199 0.376 +23.23 4.33 11 1 33.15/ 33.15
3 5 0.880 0.854 0.481 +22.44 3.85 9 3 30.80/ 30.83
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.444367 1
2 23.226959 1
3 22.440977 3
$$
SET #16 of 32 TRIAL #32 of 52
-----------------------------
Search Euler = 84.3 24.9 141.2, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.82
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8269 (4.72)
Highest Score (Z-score): 31.2676 (4.12)
Lowest Score (Z-score): -9.09533 (-4.43)
Finding symmetry equivalents...
Done
899 unique interpolated peaks in FTF
Storing points...
Done
899 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 93 sites over 67.5% of top
93 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.932 0.096 0.555 31.3450 4.14
2 0.932 0.096 0.555 31.2793 4.12
3 0.199 0.043 0.647 30.5047 3.96
#SITES = 93: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.345035
2 31.279289
3 30.504663
4 30.504155
5 30.219910
6 29.554637
7 29.228484
8 29.222030
9 28.608761
10 28.565565
11 28.546008
12 28.253576
13 28.233824
14 28.197146
15 28.189434
16 28.175346
17 28.090383
18 28.086006
19 28.063827
20 27.979376
21 27.963437
22 27.937069
23 27.898465
24 27.751342
25 27.741974
26 27.676842
27 27.300829
28 27.299646
29 27.116824
30 27.116344
31 27.081304
32 27.032003
33 27.020452
34 27.015847
35 27.009005
36 26.998608
37 26.998534
38 26.760994
39 26.755212
40 26.689451
41 26.664050
42 26.473699
43 26.469059
44 26.415693
45 26.411053
46 26.403033
47 26.352013
48 26.310252
49 26.249125
50 26.173979
51 26.162106
52 26.103557
53 26.103242
54 26.101720
55 26.078703
56 26.023590
57 26.018216
58 25.997260
59 25.993720
60 25.962107
61 25.891003
62 25.882168
63 25.875050
64 25.787629
65 25.770549
66 25.767162
67 25.767063
68 25.761324
69 25.760621
70 25.740761
71 25.738391
72 25.652120
73 25.643715
74 25.592408
75 25.591399
76 25.575916
77 25.565797
78 25.484830
79 25.469248
80 25.462647
81 25.454245
82 25.410798
83 25.406215
84 25.341319
85 25.296991
86 25.269041
87 25.264200
88 25.235026
89 25.151833
90 25.142568
91 25.084228
92 25.067153
93 25.007086
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #32 of 52
0% 100%
|==| DONE
Top 93 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #32 of 52
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.932 0.096 0.555 +23.07 4.14 0 2 31.35/ 31.35
2 3 0.199 0.043 0.647 +21.77 3.96 7 2 30.50/ 30.50
3 5 0.453 0.890 0.981 +21.15 3.90 16 1 30.22/ 30.22
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.066447 2
2 21.769156 2
3 21.145247 1
$$
SET #16 of 32 TRIAL #33 of 52
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5236
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5643 (4.94)
Highest Score (Z-score): 31.5026 (4.04)
Lowest Score (Z-score): -9.10577 (-4.19)
Finding symmetry equivalents...
Done
931 unique interpolated peaks in FTF
Storing points...
Done
931 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 93 sites over 67.5% of top
93 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.337 0.542 0.969 31.6311 4.07
2 0.337 0.542 0.969 31.6106 4.06
3 0.691 0.853 0.497 31.6078 4.06
#SITES = 93: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.631142
2 31.610633
3 31.607848
4 31.173366
5 31.166965
6 31.148358
7 30.815076
8 30.752380
9 30.516595
10 30.492058
11 30.204923
12 30.026195
13 29.566040
14 29.524912
15 29.080756
16 29.073653
17 29.018552
18 28.990418
19 28.812048
20 28.607293
21 28.561683
22 28.498343
23 28.104514
24 28.087429
25 28.066552
26 28.034772
27 28.005847
28 27.984233
29 27.984063
30 27.974704
31 27.863615
32 27.845073
33 27.798796
34 27.668560
35 27.378241
36 27.367284
37 27.366241
38 27.340023
39 27.323205
40 27.310618
41 27.246575
42 27.229844
43 27.128500
44 27.027828
45 26.825204
46 26.774326
47 26.771105
48 26.762513
49 26.744541
50 26.741656
51 26.738617
52 26.707797
53 26.635014
54 26.624035
55 26.565335
56 26.556074
57 26.458063
58 26.438854
59 26.349102
60 26.310031
61 26.266407
62 26.246729
63 26.224610
64 26.152167
65 26.121881
66 26.117091
67 26.083472
68 26.082421
69 26.079554
70 26.051835
71 25.930531
72 25.858053
73 25.840162
74 25.769102
75 25.768836
76 25.764978
77 25.747372
78 25.712315
79 25.689889
80 25.672941
81 25.666841
82 25.611001
83 25.595963
84 25.518725
85 25.306471
86 25.299666
87 25.272384
88 25.238341
89 25.225216
90 25.209533
91 25.169133
92 25.156767
93 25.127605
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #33 of 52
0% 100%
|==| DONE
Top 93 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #33 of 52
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.691 0.853 0.497 +22.34 4.06 0 3 31.61/ 31.61
2 4 0.958 0.051 0.471 +22.04 3.97 5 1 31.17/ 31.17
3 2 0.337 0.542 0.969 +21.60 4.06 14 2 31.61/ 31.63
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.340101 3
2 22.040299 1
3 21.603073 2
$$
SET #16 of 32 TRIAL #34 of 52
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2736
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1354 (4.71)
Highest Score (Z-score): 33.7805 (4.59)
Lowest Score (Z-score): -8.9513 (-4.47)
Finding symmetry equivalents...
Done
1065 unique interpolated peaks in FTF
Storing points...
Done
1065 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.882 0.006 0.440 33.9646 4.63
2 0.798 0.137 0.540 31.7864 4.17
3 0.782 0.131 0.534 31.4816 4.10
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.964631
2 31.786385
3 31.481592
4 30.942414
5 30.913419
6 30.843702
7 30.582848
8 30.549700
9 29.761045
10 29.643994
11 29.622167
12 29.510870
13 29.221476
14 29.213752
15 29.202165
16 29.180803
17 28.900075
18 28.894801
19 28.869648
20 28.764691
21 28.728978
22 28.428904
23 28.046105
24 28.012450
25 27.752814
26 27.637628
27 27.551710
28 27.360086
29 27.358275
30 27.303924
31 27.278963
32 27.259613
33 27.159507
34 27.148804
35 26.969380
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #34 of 52
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #34 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.882 0.006 0.440 +25.15 4.63 0 1 33.96/ 33.96
2 2 0.798 0.137 0.540 +22.52 4.17 5 2 31.79/ 31.79
3 5 0.207 0.315 0.630 +21.58 3.98 7 3 30.91/ 30.94
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.145342 1
2 22.517075 2
3 21.578596 3
$$
SET #16 of 32 TRIAL #35 of 52
-----------------------------
Search Euler = 97.8 63.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3944
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6042 (4.62)
Highest Score (Z-score): 30.7875 (3.94)
Lowest Score (Z-score): -6.02358 (-4.03)
Finding symmetry equivalents...
Done
1014 unique interpolated peaks in FTF
Storing points...
Done
1014 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 104 sites over 67.5% of top
104 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.216 0.611 0.052 31.0050 3.98
2 0.217 0.611 0.052 31.0024 3.98
3 0.524 0.692 0.409 30.6258 3.90
#SITES = 104: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.004979
2 31.002399
3 30.625832
4 30.619136
5 30.228003
6 30.198607
7 30.046117
8 30.030753
9 29.990636
10 29.906277
11 29.890800
12 29.851174
13 29.792773
14 29.764291
15 29.715052
16 29.483049
17 29.477776
18 29.459827
19 29.403903
20 29.380404
21 29.371474
22 29.368629
23 29.352587
24 29.194904
25 29.119367
26 29.117075
27 28.920528
28 28.791046
29 28.759498
30 28.748768
31 28.715847
32 28.702262
33 28.676936
34 28.659398
35 28.612533
36 28.604236
37 28.591648
38 28.499072
39 28.233364
40 28.014165
41 28.012395
42 27.873151
43 27.861562
44 27.840716
45 27.566460
46 27.461269
47 27.295615
48 27.265441
49 27.211114
50 26.999532
51 26.998957
52 26.995026
53 26.970768
54 26.969537
55 26.613087
56 26.593052
57 26.586072
58 26.559444
59 26.554074
60 26.543555
61 26.414606
62 26.405995
63 26.318332
64 26.315539
65 26.307590
66 26.299848
67 26.273913
68 26.264977
69 26.223419
70 26.218622
71 26.217031
72 26.127085
73 26.117893
74 26.011890
75 25.965631
76 25.901237
77 25.889226
78 25.872295
79 25.833537
80 25.801015
81 25.666848
82 25.657165
83 25.649628
84 25.646001
85 25.630148
86 25.629650
87 25.614532
88 25.609724
89 25.593772
90 25.580686
91 25.557644
92 25.458821
93 25.382723
94 25.373350
95 25.359922
96 25.353919
97 25.324242
98 25.303857
99 25.260721
100 25.235315
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #35 of 52
0% 100%
|==| DONE
Top 104 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #35 of 52
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.524 0.692 0.409 +21.64 3.90 0 2 30.62/ 30.63
2 1 0.216 0.611 0.052 +21.55 3.98 10 2 31.00/ 31.00
3 6 0.477 0.631 0.919 +20.87 3.81 13 2 30.20/ 30.23
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.637094 2
2 21.546300 2
3 20.870933 2
$$
SET #16 of 32 TRIAL #36 of 52
-----------------------------
Search Euler = 95.7 38.4 134.3, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2496
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1186 (4.57)
Highest Score (Z-score): 30.3274 (3.98)
Lowest Score (Z-score): -7.58646 (-4.31)
Finding symmetry equivalents...
Done
1074 unique interpolated peaks in FTF
Storing points...
Done
1074 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 101 sites over 67.5% of top
101 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.128 0.595 0.198 30.4599 4.01
2 0.449 0.942 0.470 29.4238 3.78
3 0.449 0.942 0.469 29.4164 3.78
#SITES = 101: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.459916
2 29.423838
3 29.416404
4 29.363975
5 29.342942
6 28.963492
7 28.956875
8 28.928150
9 28.872838
10 28.864561
11 28.445606
12 28.436981
13 28.070052
14 27.691165
15 27.616378
16 27.153213
17 27.011942
18 27.000874
19 26.970723
20 26.921632
21 26.817805
22 26.808561
23 26.703481
24 26.660249
25 26.599995
26 26.487962
27 26.266268
28 26.208034
29 26.207694
30 26.096036
31 26.069140
32 26.065280
33 26.062430
34 26.053230
35 26.051772
36 25.994797
37 25.911605
38 25.894955
39 25.888531
40 25.875515
41 25.873306
42 25.861918
43 25.855725
44 25.854796
45 25.852578
46 25.850610
47 25.845935
48 25.823329
49 25.795072
50 25.785857
51 25.780064
52 25.777732
53 25.762931
54 25.739566
55 25.713996
56 25.647578
57 25.628936
58 25.598327
59 25.595100
60 25.569592
61 25.556037
62 25.480813
63 25.441074
64 25.435095
65 25.435006
66 25.414775
67 25.368648
68 25.331951
69 25.317925
70 25.284239
71 25.262694
72 25.259109
73 25.222416
74 25.201264
75 25.191158
76 25.189378
77 25.140076
78 25.134058
79 25.108390
80 25.098764
81 25.091924
82 25.090104
83 25.057467
84 25.056908
85 25.028344
86 24.913486
87 24.815133
88 24.784421
89 24.734355
90 24.730046
91 24.712177
92 24.709107
93 24.693557
94 24.686411
95 24.672092
96 24.620062
97 24.608812
98 24.575764
99 24.571773
100 24.561075
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #36 of 52
0% 100%
|==| DONE
Top 101 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #36 of 52
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.128 0.595 0.198 +21.72 4.01 0 1 30.46/ 30.46
2 4 0.182 0.502 0.878 +21.31 3.77 9 5 29.36/ 29.36
3 11 0.284 0.403 0.480 +20.89 3.57 10 1 28.45/ 28.45
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.716955 1
2 21.305143 5
3 20.893438 1
$$
SET #16 of 32 TRIAL #37 of 52
-----------------------------
Search Euler = 75.9 72.0 336.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0197
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9485 (4.60)
Highest Score (Z-score): 30.1703 (3.96)
Lowest Score (Z-score): -5.85301 (-3.87)
Finding symmetry equivalents...
Done
865 unique interpolated peaks in FTF
Storing points...
Done
865 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.934 0.961 0.561 30.2586 3.98
2 0.934 0.961 0.561 30.2407 3.98
3 0.733 0.964 0.568 30.2285 3.98
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.258639
2 30.240723
3 30.228542
4 29.869089
5 29.161695
6 28.526925
7 28.493241
8 28.459836
9 28.348491
10 28.324986
11 28.128485
12 28.043885
13 27.947003
14 27.645249
15 27.625140
16 27.504625
17 27.165894
18 27.164066
19 27.130120
20 27.123520
21 26.768089
22 26.733145
23 26.692285
24 26.617681
25 26.515882
26 26.508939
27 26.503428
28 26.493104
29 26.433722
30 26.411845
31 26.347020
32 26.325242
33 26.306427
34 26.247631
35 26.228982
36 26.219695
37 26.178150
38 26.174865
39 26.172740
40 26.144747
41 26.126970
42 26.113757
43 26.104642
44 26.101668
45 26.057989
46 26.050470
47 25.982681
48 25.948059
49 25.922218
50 25.835220
51 25.781400
52 25.671223
53 25.671144
54 25.667385
55 25.638511
56 25.616496
57 25.601844
58 25.459317
59 25.454951
60 25.417760
61 25.415493
62 25.408981
63 25.398264
64 25.382275
65 25.266557
66 25.237419
67 25.149808
68 25.101155
69 25.038524
70 25.036490
71 25.027754
72 25.010808
73 24.953127
74 24.947075
75 24.898991
76 24.861984
77 24.770994
78 24.766964
79 24.752051
80 24.709905
81 24.701626
82 24.699997
83 24.644434
84 24.619526
85 24.559160
86 24.554511
87 24.543164
88 24.505343
89 24.449619
90 24.391231
91 24.369006
92 24.349813
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #37 of 52
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #37 of 52
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.934 0.961 0.561 +21.41 3.98 0 2 30.24/ 30.26
2 4 0.418 0.402 0.178 +21.19 3.90 13 1 29.87/ 29.87
3 3 0.733 0.964 0.568 +20.82 3.98 4 1 30.23/ 30.23
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.406147 2
2 21.185246 1
3 20.819804 1
$$
SET #16 of 32 TRIAL #38 of 52
-----------------------------
Search Euler = 157.8 2.7 77.2, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7297
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1844 (4.69)
Highest Score (Z-score): 33.1342 (4.47)
Lowest Score (Z-score): -7.08759 (-4.11)
Finding symmetry equivalents...
Done
908 unique interpolated peaks in FTF
Storing points...
Done
908 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.921 0.852 0.456 33.2184 4.49
2 0.204 0.020 0.039 31.6189 4.15
3 0.437 0.851 0.938 31.5275 4.13
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.218400
2 31.618924
3 31.527522
4 31.287483
5 30.107649
6 28.840664
7 28.344013
8 27.910168
9 27.901148
10 27.707673
11 27.700680
12 27.508257
13 27.497532
14 27.484329
15 27.319119
16 27.315291
17 27.308105
18 27.282574
19 27.256274
20 27.248163
21 27.241341
22 27.234838
23 27.231338
24 27.225806
25 27.223437
26 27.210946
27 27.016786
28 27.014966
29 26.997299
30 26.992627
31 26.960389
32 26.927996
33 26.905314
34 26.893133
35 26.856603
36 26.853310
37 26.822653
38 26.792437
39 26.732119
40 26.646171
41 26.636802
42 26.629128
43 26.619317
44 26.589584
45 26.520738
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #38 of 52
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #38 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.921 0.852 0.456 +24.41 4.49 0 1 33.22/ 33.22
2 4 0.410 0.446 0.145 +22.87 4.07 11 1 31.29/ 31.29
3 3 0.437 0.851 0.938 +22.43 4.13 16 1 31.53/ 31.53
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.407743 1
2 22.869932 1
3 22.427137 1
$$
SET #16 of 32 TRIAL #39 of 52
-----------------------------
Search Euler = 146.0 10.8 93.2, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7658
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2806 (4.82)
Highest Score (Z-score): 32.6269 (4.43)
Lowest Score (Z-score): -9.64779 (-4.34)
Finding symmetry equivalents...
Done
933 unique interpolated peaks in FTF
Storing points...
Done
933 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.912 0.839 0.451 32.7224 4.45
2 0.911 0.839 0.451 32.7043 4.44
3 0.076 0.020 0.513 30.7436 4.04
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.722445
2 32.704286
3 30.743645
4 29.343906
5 29.287862
6 29.251718
7 29.131948
8 28.868478
9 28.844344
10 28.785252
11 28.509511
12 28.246658
13 28.222921
14 28.210014
15 28.102852
16 28.073398
17 27.968164
18 27.739675
19 27.726801
20 27.433604
21 27.292306
22 27.280262
23 27.278552
24 27.149884
25 27.144076
26 27.129036
27 27.124761
28 27.114398
29 26.816651
30 26.623198
31 26.555328
32 26.530366
33 26.411922
34 26.407236
35 26.243468
36 26.197695
37 26.148465
38 26.141319
39 26.101633
40 26.094799
41 26.049556
42 26.048903
43 26.017681
44 26.006345
45 25.931712
46 25.925152
47 25.854121
48 25.841099
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #39 of 52
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #39 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.911 0.839 0.451 +24.03 4.44 0 2 32.70/ 32.72
2 4 0.409 0.443 0.143 +21.33 3.75 11 1 29.34/ 29.34
3 7 0.641 0.976 0.624 +21.24 3.70 9 1 29.13/ 29.13
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.034703 2
2 21.327303 1
3 21.240773 1
$$
SET #16 of 32 TRIAL #40 of 52
-----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3654
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.5196 (5.18)
Highest Score (Z-score): 33.2178 (4.39)
Lowest Score (Z-score): -10.9685 (-4.15)
Finding symmetry equivalents...
Done
905 unique interpolated peaks in FTF
Storing points...
Done
905 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.816 0.003 0.600 33.4655 4.43
2 0.815 0.002 0.600 33.4583 4.43
3 0.339 0.019 0.612 33.0735 4.36
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.465484
2 33.458323
3 33.073498
4 31.482182
5 30.928101
6 30.890036
7 29.645077
8 29.587854
9 29.314476
10 29.026353
11 28.908837
12 28.851304
13 28.686739
14 28.575801
15 28.285714
16 28.249986
17 27.924474
18 27.476673
19 27.473193
20 27.207343
21 27.150493
22 26.938154
23 26.932822
24 26.893179
25 26.726282
26 26.714731
27 26.633912
28 26.629755
29 26.626235
30 26.604075
31 26.598283
32 26.593459
33 26.588479
34 26.554423
35 26.523030
36 26.459908
37 26.311969
38 26.243574
39 26.243206
40 26.218226
41 26.211812
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #40 of 52
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #40 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.816 0.003 0.600 +23.63 4.43 0 2 33.47/ 33.47
2 3 0.339 0.019 0.612 +23.33 4.36 10 1 33.07/ 33.07
3 4 0.767 0.700 0.420 +21.44 4.05 7 1 31.48/ 31.48
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.630278 2
2 23.329285 1
3 21.436638 1
$$
SET #16 of 32 TRIAL #41 of 52
-----------------------------
Search Euler = 92.3 75.4 316.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0564
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5516 (4.66)
Highest Score (Z-score): 31.7622 (4.34)
Lowest Score (Z-score): -9.18973 (-4.45)
Finding symmetry equivalents...
Done
1047 unique interpolated peaks in FTF
Storing points...
Done
1047 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.876 0.998 0.439 31.9490 4.38
2 0.877 0.998 0.439 31.9231 4.37
3 0.207 0.316 0.629 30.2595 4.01
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.948985
2 31.923056
3 30.259453
4 30.230621
5 29.950762
6 29.716845
7 29.639157
8 29.613660
9 29.414600
10 29.405761
11 29.369520
12 29.274905
13 29.122455
14 28.839800
15 28.838902
16 28.572687
17 28.481320
18 28.427870
19 27.993073
20 27.983318
21 27.971933
22 27.969134
23 27.646737
24 27.641724
25 27.619400
26 27.614911
27 27.355992
28 27.351037
29 27.110922
30 27.079598
31 27.078685
32 26.982211
33 26.934080
34 26.902465
35 26.777698
36 26.740134
37 26.567438
38 26.545847
39 25.948525
40 25.916006
41 25.914599
42 25.908010
43 25.903528
44 25.889322
45 25.881122
46 25.871468
47 25.856759
48 25.854223
49 25.768817
50 25.733091
51 25.698392
52 25.687880
53 25.678777
54 25.676878
55 25.645875
56 25.619979
57 25.611912
58 25.579405
59 25.560181
60 25.548464
61 25.510414
62 25.430730
63 25.415490
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #41 of 52
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #41 of 52
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.877 0.998 0.439 +23.48 4.37 0 2 31.92/ 31.95
2 4 0.207 0.315 0.629 +21.61 4.01 7 2 30.23/ 30.26
3 5 0.872 0.482 0.938 +21.11 3.95 15 1 29.95/ 29.95
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.478901 2
2 21.611798 2
3 21.114044 1
$$
SET #16 of 32 TRIAL #42 of 52
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6602
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9959 (4.96)
Highest Score (Z-score): 35.7975 (5.00)
Lowest Score (Z-score): -11.8377 (-4.60)
Finding symmetry equivalents...
Done
911 unique interpolated peaks in FTF
Storing points...
Done
911 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.722 0.888 0.384 35.9248 5.03
2 0.477 0.680 0.096 31.7137 4.18
3 0.478 0.681 0.096 31.6995 4.17
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.924827
2 31.713714
3 31.699518
4 31.666774
5 31.410706
6 31.100115
7 30.539567
8 30.269974
9 30.246823
10 28.889232
11 28.867917
12 28.813172
13 28.677943
14 28.559386
15 28.358930
16 28.309557
17 28.102829
18 28.072407
19 28.071658
20 28.033489
21 27.935870
22 27.932082
23 27.896062
24 27.867369
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #42 of 52
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #42 of 52
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.722 0.888 0.384 +27.00 5.03 0 1 35.92/ 35.92
2 5 0.582 0.494 0.492 +22.03 4.12 9 2 31.41/ 31.41
3 4 0.477 0.680 0.096 +21.68 4.17 8 3 31.67/ 31.71
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.995079 1
2 22.034121 2
3 21.676566 3
$$
SET #16 of 32 TRIAL #43 of 52
-----------------------------
Search Euler = 125.9 5.9 112.9, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8643
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7655 (4.71)
Highest Score (Z-score): 32.8522 (4.48)
Lowest Score (Z-score): -8.59692 (-4.33)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.915 0.845 0.456 32.9756 4.51
2 0.200 0.019 0.039 30.5640 3.99
3 0.200 0.018 0.039 30.5480 3.99
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.975633
2 30.563987
3 30.548007
4 30.422053
5 30.409730
6 30.042070
7 29.671000
8 28.929761
9 28.896389
10 28.484865
11 28.432088
12 28.334840
13 28.311499
14 28.238618
15 27.814534
16 27.702078
17 27.687450
18 27.671172
19 27.579729
20 27.475738
21 27.457493
22 27.412514
23 27.383354
24 27.373360
25 27.331493
26 27.291902
27 27.217277
28 27.032139
29 26.925977
30 26.842485
31 26.815783
32 26.779863
33 26.754422
34 26.730214
35 26.665306
36 26.640573
37 26.506033
38 26.333147
39 26.257204
40 26.152762
41 26.095645
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #43 of 52
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #43 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.915 0.845 0.456 +24.10 4.51 0 1 32.98/ 32.98
2 5 0.410 0.445 0.147 +22.12 3.96 11 2 30.41/ 30.42
3 7 0.656 0.986 0.626 +21.47 3.80 9 1 29.67/ 29.67
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.096596 1
2 22.118688 2
3 21.465563 1
$$
SET #16 of 32 TRIAL #44 of 52
-----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5124
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8621 (4.66)
Highest Score (Z-score): 32.5308 (4.44)
Lowest Score (Z-score): -7.01575 (-4.05)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.920 0.854 0.452 32.6736 4.47
2 0.365 0.589 0.924 30.7840 4.06
3 0.366 0.589 0.924 30.7376 4.05
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.673551
2 30.784041
3 30.737584
4 29.693119
5 29.681031
6 28.718470
7 27.914593
8 27.913730
9 27.629856
10 27.629545
11 27.513524
12 27.501198
13 27.440707
14 27.374787
15 27.336695
16 27.317837
17 27.021881
18 26.871970
19 26.833436
20 26.825356
21 26.612959
22 26.611989
23 26.505631
24 26.478702
25 26.474027
26 26.439891
27 26.413100
28 26.409891
29 26.396396
30 26.357700
31 26.246235
32 26.200800
33 26.165534
34 26.163112
35 26.155807
36 26.141659
37 26.132201
38 26.124540
39 26.117128
40 26.103848
41 26.043396
42 26.030289
43 26.006303
44 25.938485
45 25.914089
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #44 of 52
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #44 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.920 0.854 0.452 +23.58 4.47 0 1 32.67/ 32.67
2 3 0.366 0.589 0.924 +21.76 4.05 15 2 30.74/ 30.78
3 6 0.502 0.677 0.784 +19.70 3.62 13 1 28.72/ 28.72
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.577613 1
2 21.762680 2
3 19.695831 1
$$
SET #16 of 32 TRIAL #45 of 52
-----------------------------
Search Euler = 141.6 18.6 104.9, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2127
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.5497 (4.90)
Highest Score (Z-score): 32.6236 (4.51)
Lowest Score (Z-score): -11.311 (-4.47)
Finding symmetry equivalents...
Done
925 unique interpolated peaks in FTF
Storing points...
Done
925 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.308 0.508 0.507 32.9520 4.58
2 0.307 0.508 0.507 32.9331 4.57
3 0.540 0.102 0.688 30.9757 4.17
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.952025
2 32.933057
3 30.975738
4 30.975323
5 30.427724
6 30.406102
7 29.890833
8 29.884521
9 29.517981
10 29.507955
11 28.277865
12 28.211813
13 28.152820
14 28.146708
15 28.063466
16 27.895755
17 27.892757
18 27.766534
19 27.559876
20 27.413618
21 27.324918
22 27.082783
23 27.032945
24 26.898669
25 26.829366
26 26.741065
27 26.739617
28 26.487613
29 26.473163
30 26.306421
31 26.245454
32 26.196415
33 26.151646
34 26.137731
35 26.132217
36 26.110204
37 26.108787
38 26.020071
39 25.946876
40 25.804157
41 25.725040
42 25.683779
43 25.681375
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #45 of 52
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #45 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.540 0.102 0.688 +22.67 4.17 0 2 30.98/ 30.98
2 2 0.307 0.508 0.507 +21.89 4.57 11 2 32.93/ 32.95
3 6 0.682 0.548 0.384 +21.40 4.06 13 2 30.41/ 30.43
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.672246 2
2 21.893300 2
3 21.399695 2
$$
SET #16 of 32 TRIAL #46 of 52
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5902
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7499 (4.65)
Highest Score (Z-score): 32.3693 (4.43)
Lowest Score (Z-score): -8.36077 (-4.33)
Finding symmetry equivalents...
Done
1036 unique interpolated peaks in FTF
Storing points...
Done
1036 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.310 0.388 0.048 32.4843 4.46
2 0.579 0.674 0.025 32.0003 4.36
3 0.578 0.674 0.024 31.9829 4.35
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.484297
2 32.000256
3 31.982871
4 31.710759
5 31.187553
6 31.176013
7 30.894879
8 30.637086
9 30.465365
10 30.426432
11 29.789758
12 29.485265
13 29.188749
14 29.187537
15 27.107891
16 27.056697
17 27.031020
18 27.030180
19 26.971717
20 26.945954
21 26.927457
22 26.915930
23 26.914237
24 26.880082
25 26.824813
26 26.725991
27 26.700827
28 26.697576
29 26.648264
30 26.645037
31 26.637515
32 26.596257
33 26.485410
34 26.463864
35 26.390298
36 26.374658
37 26.331998
38 26.106373
39 25.938561
40 25.899859
41 25.883272
42 25.815075
43 25.806907
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #46 of 52
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #46 of 52
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.310 0.388 0.048 +23.08 4.46 0 1 32.48/ 32.48
2 3 0.578 0.674 0.024 +22.60 4.35 6 2 31.98/ 32.00
3 6 0.771 0.117 0.530 +22.55 4.18 15 2 31.18/ 31.18
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.076739 1
2 22.597197 2
3 22.550205 2
$$
SET #16 of 32 TRIAL #47 of 52
-----------------------------
Search Euler = 297.0 9.1 119.2, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4808
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.84133 (5.29)
Highest Score (Z-score): 32.0538 (4.20)
Lowest Score (Z-score): -12.2485 (-4.17)
Finding symmetry equivalents...
Done
835 unique interpolated peaks in FTF
Storing points...
Done
835 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.374 0.845 0.496 32.2619 4.24
2 0.113 0.037 0.647 31.1244 4.02
3 0.112 0.037 0.647 31.1099 4.02
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.261933
2 31.124371
3 31.109872
4 30.779548
5 30.775165
6 30.586664
7 29.732516
8 29.642189
9 29.623367
10 29.556304
11 29.243038
12 29.237110
13 28.885427
14 28.883718
15 28.846198
16 28.838925
17 28.822213
18 28.685305
19 28.163728
20 28.163036
21 28.157038
22 28.041624
23 27.999253
24 27.714695
25 27.704406
26 27.579616
27 27.567978
28 27.268806
29 27.254174
30 27.241981
31 27.108424
32 26.730001
33 26.710983
34 26.710458
35 26.700243
36 26.301924
37 26.207785
38 26.175809
39 26.165833
40 26.039287
41 26.005034
42 25.847895
43 25.676806
44 25.669616
45 25.656154
46 25.643276
47 25.610223
48 25.562215
49 25.548428
50 25.531285
51 25.299515
52 25.276486
53 25.267441
54 25.251993
55 25.225774
56 25.223687
57 25.169855
58 25.134519
59 25.123614
60 25.117514
61 25.088350
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #47 of 52
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #47 of 52
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.374 0.845 0.496 +21.18 4.24 0 1 32.26/ 32.26
2 3 0.112 0.037 0.647 +20.76 4.02 9 2 31.11/ 31.12
3 5 0.759 0.697 0.427 +20.70 3.96 10 2 30.78/ 30.78
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.178403 1
2 20.755182 2
3 20.704791 2
$$
SET #16 of 32 TRIAL #48 of 52
-----------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2238
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.93797 (5.26)
Highest Score (Z-score): 31.7629 (4.15)
Lowest Score (Z-score): -11.1449 (-4.00)
Finding symmetry equivalents...
Done
807 unique interpolated peaks in FTF
Storing points...
Done
807 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.109 0.028 0.645 31.8870 4.17
2 0.366 0.845 0.496 31.3047 4.06
3 0.837 0.158 0.932 30.3919 3.89
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.886998
2 31.304699
3 30.391853
4 30.360633
5 29.933260
6 29.868792
7 29.862166
8 29.827195
9 29.484477
10 29.337499
11 29.269610
12 29.231637
13 29.093546
14 28.619563
15 28.613585
16 28.541079
17 28.487128
18 28.388701
19 28.360437
20 28.356557
21 28.133873
22 27.686630
23 27.546514
24 27.124588
25 27.097820
26 27.087915
27 27.082246
28 26.886459
29 26.703015
30 26.595859
31 26.592618
32 26.490562
33 26.433773
34 26.423547
35 26.388733
36 26.304937
37 26.271481
38 26.244379
39 26.080365
40 26.050928
41 25.771564
42 25.751976
43 25.730362
44 25.726311
45 25.687193
46 25.659155
47 25.483236
48 25.466046
49 25.464426
50 25.452452
51 25.446874
52 25.432944
53 25.429947
54 25.348086
55 25.316718
56 25.311011
57 25.229386
58 25.130315
59 25.026073
60 24.961093
61 24.960664
62 24.919280
63 24.910836
64 24.840800
65 24.825570
66 24.803034
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #48 of 52
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #48 of 52
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.109 0.028 0.645 +21.75 4.17 0 1 31.89/ 31.89
2 2 0.366 0.845 0.496 +20.58 4.06 9 1 31.30/ 31.30
3 7 0.845 0.846 0.506 +19.95 3.78 5 2 29.86/ 29.86
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.749221 1
2 20.582000 1
3 19.946208 2
$$
SET #16 of 32 TRIAL #49 of 52
-----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1272
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8679 (5.00)
Highest Score (Z-score): 30.9171 (4.01)
Lowest Score (Z-score): -9.39663 (-4.06)
Finding symmetry equivalents...
Done
800 unique interpolated peaks in FTF
Storing points...
Done
800 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 81 sites over 67.5% of top
81 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.114 0.873 0.454 30.9486 4.02
2 0.062 0.576 0.111 30.5543 3.94
3 0.126 0.041 0.590 30.2506 3.88
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.948633
2 30.554301
3 30.250631
4 30.240784
5 30.049308
6 29.740062
7 29.706276
8 29.397396
9 29.247336
10 29.243911
11 29.206997
12 28.993926
13 28.974734
14 28.716381
15 28.674848
16 28.645455
17 28.129420
18 28.125707
19 27.980891
20 27.958520
21 27.931980
22 27.657469
23 27.633542
24 27.421979
25 27.323797
26 27.273930
27 27.268575
28 27.246109
29 27.194363
30 27.193442
31 27.143471
32 27.103112
33 27.083671
34 26.957145
35 26.928812
36 26.814790
37 26.793312
38 26.749340
39 26.727320
40 26.689521
41 26.688562
42 26.540689
43 26.405995
44 26.338167
45 26.147597
46 26.116812
47 25.963701
48 25.922641
49 25.897657
50 25.885445
51 25.881283
52 25.850571
53 25.834848
54 25.625911
55 25.590816
56 25.581427
57 25.570441
58 25.498329
59 25.455245
60 25.442516
61 25.326647
62 25.320903
63 25.263096
64 25.248457
65 25.133006
66 25.051797
67 25.027263
68 25.014635
69 25.014227
70 24.995486
71 24.800825
72 24.673137
73 24.606805
74 24.605221
75 24.603554
76 24.592797
77 24.573256
78 24.565089
79 24.555141
80 24.476119
81 24.470818
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #49 of 52
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #49 of 52
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.062 0.576 0.111 +21.13 3.94 0 1 30.55/ 30.55
2 1 0.114 0.873 0.454 +21.02 4.02 10 1 30.95/ 30.95
3 4 0.123 0.039 0.589 +20.94 3.88 14 3 30.24/ 30.25
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.131558 1
2 21.020038 1
3 20.939232 3
$$
SET #16 of 32 TRIAL #50 of 52
-----------------------------
Search Euler = 131.1 23.1 117.8, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3884
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.1752 (4.95)
Highest Score (Z-score): 32.0393 (4.42)
Lowest Score (Z-score): -10.4726 (-4.18)
Finding symmetry equivalents...
Done
866 unique interpolated peaks in FTF
Storing points...
Done
866 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.304 0.505 0.505 32.3430 4.48
2 0.303 0.504 0.504 32.3202 4.48
3 0.546 0.103 0.693 29.9908 4.01
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.343034
2 32.320197
3 29.990836
4 28.254111
5 28.004924
6 27.979601
7 27.967751
8 27.801048
9 27.773730
10 27.695793
11 27.654185
12 27.640422
13 27.635473
14 27.604419
15 27.588588
16 27.572203
17 27.504130
18 27.377098
19 27.296199
20 27.261323
21 27.168377
22 27.098271
23 27.080931
24 26.980738
25 26.965780
26 26.937148
27 26.652938
28 26.540700
29 26.207434
30 26.197237
31 26.085779
32 26.069292
33 26.065064
34 26.064982
35 25.996527
36 25.995380
37 25.943325
38 25.693905
39 25.678596
40 25.659527
41 25.623892
42 25.597709
43 25.519065
44 25.518949
45 25.500474
46 25.496233
47 25.496069
48 25.488584
49 25.474671
50 25.462442
51 25.434021
52 25.399251
53 25.290391
54 25.290166
55 25.210616
56 25.204445
57 25.188298
58 25.147854
59 25.146203
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #50 of 52
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #50 of 52
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.546 0.103 0.693 +21.58 4.01 0 1 29.99/ 29.99
2 2 0.303 0.504 0.504 +21.17 4.48 11 2 32.32/ 32.34
3 5 0.321 0.130 0.423 +19.59 3.61 9 2 28.00/ 28.00
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.583258 1
2 21.166000 2
3 19.591106 2
$$
SET #16 of 32 TRIAL #51 of 52
-----------------------------
Search Euler = 108.4 19.2 119.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3524
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2664 (4.66)
Highest Score (Z-score): 32.0765 (4.46)
Lowest Score (Z-score): -8.25865 (-4.19)
Finding symmetry equivalents...
Done
834 unique interpolated peaks in FTF
Storing points...
Done
834 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.443 0.856 0.949 32.1499 4.48
2 0.934 0.097 0.558 29.5192 3.91
3 0.935 0.099 0.559 29.4864 3.91
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.149883
2 29.519166
3 29.486358
4 29.206581
5 29.099261
6 28.871952
7 28.577647
8 28.562486
9 27.971966
10 27.804019
11 27.742052
12 27.574133
13 27.289158
14 27.202271
15 27.111906
16 27.111475
17 27.092397
18 27.053138
19 27.029603
20 26.972507
21 26.967737
22 26.950324
23 26.930623
24 26.841010
25 26.807361
26 26.803962
27 26.748051
28 26.739419
29 26.706449
30 26.642601
31 26.569301
32 26.400078
33 26.380812
34 26.292174
35 26.178739
36 26.174454
37 26.174248
38 26.173021
39 25.977839
40 25.912297
41 25.875129
42 25.718482
43 25.712878
44 25.702586
45 25.623582
46 25.613541
47 25.573447
48 25.549567
49 25.548516
50 25.521815
51 25.521688
52 25.520576
53 25.514872
54 25.508060
55 25.477641
56 25.463954
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #51 of 52
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #51 of 52
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.443 0.856 0.949 +23.43 4.48 0 1 32.15/ 32.15
2 2 0.934 0.097 0.558 +20.90 3.91 15 2 29.52/ 29.52
3 5 0.763 0.110 0.404 +20.69 3.82 12 1 29.10/ 29.10
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.434330 1
2 20.895043 2
3 20.691722 1
$$
SET #16 of 32 TRIAL #52 of 52
-----------------------------
Search Euler = 99.3 16.5 120.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=8
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 26.2 160.4 273.5 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.18419
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5356
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1909 (4.75)
Highest Score (Z-score): 32.0322 (4.38)
Lowest Score (Z-score): -6.88861 (-3.80)
Finding symmetry equivalents...
Done
886 unique interpolated peaks in FTF
Storing points...
Done
886 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.005 0.438 0.982 32.2853 4.44
2 0.004 0.438 0.982 32.2668 4.43
3 0.444 0.889 0.966 32.0434 4.39
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.285286
2 32.266788
3 32.043352
4 31.087442
5 31.019515
6 30.275983
7 29.564289
8 29.562157
9 28.655026
10 28.522749
11 28.519666
12 28.402923
13 28.348699
14 28.328131
15 28.298333
16 27.990665
17 27.726187
18 27.458786
19 27.282583
20 27.277066
21 26.930727
22 26.846772
23 26.829337
24 26.819336
25 26.721256
26 26.692316
27 26.638983
28 26.534672
29 26.304431
30 26.302149
31 26.282123
32 26.252509
33 26.244869
34 26.239239
35 26.223723
36 26.209186
37 26.198785
38 26.061298
39 26.045298
40 26.008829
41 26.002399
42 25.963781
43 25.959186
44 25.923695
45 25.901339
46 25.869945
47 25.856067
48 25.810200
49 25.795765
50 25.786707
51 25.765344
52 25.754283
53 25.714822
54 25.712686
55 25.674057
56 25.646049
57 25.625761
58 25.585364
59 25.577555
60 25.516182
61 25.509518
62 25.508297
63 25.499470
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #16 of 32 TRIAL #52 of 52
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #16 of 32 TRIAL #52 of 52
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.005 0.438 0.982 +22.66 4.44 0 2 32.29/ 32.29
2 3 0.444 0.889 0.966 +22.57 4.39 9 1 32.04/ 32.04
3 6 0.730 0.058 0.110 +22.34 4.01 9 1 30.28/ 30.28
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.659242 2
2 22.571186 1
3 22.338599 1
$$
------------------------------
TRANSLATION FUNCTION #17 OF 32
------------------------------
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Set #17: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
This TF set has 47 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 94.8 110.2 145.0 autoMR
2 91.9 110.2 136.6 autoMR
3 274.2 74.3 315.1 autoMR
4 90.9 107.3 140.7 autoMR
5 269.9 71.6 319.6 autoMR
6 267.4 74.6 315.5 autoMR
7 95.0 115.3 146.2 autoMR
8 93.9 112.4 150.1 autoMR
9 268.2 66.7 321.1 autoMR
10 275.2 74.5 129.5 autoMR
11 291.4 10.5 120.2 autoMR
12 276.4 74.1 138.1 autoMR
13 275.8 81.8 135.6 autoMR
14 292.9 6.5 115.0 autoMR
15 327.3 8.7 82.4 autoMR
16 96.8 110.9 135.7 autoMR
17 345.0 2.4 63.7 autoMR
18 294.5 14.5 120.8 autoMR
19 272.3 15.5 138.8 autoMR
20 319.7 14.8 102.0 autoMR
21 276.0 66.7 131.9 autoMR
22 39.9 162.7 285.0 autoMR
23 260.4 71.5 327.7 autoMR
24 44.3 163.9 284.2 autoMR
25 97.2 68.4 129.6 autoMR
26 207.7 8.6 192.8 autoMR
27 259.1 74.4 323.6 autoMR
28 145.6 2.6 255.2 autoMR
29 26.1 163.2 267.1 autoMR
30 89.9 104.7 127.6 autoMR
31 272.3 113.4 140.5 autoMR
32 19.5 160.7 271.1 autoMR
33 202.1 172.1 256.5 autoMR
34 41.4 169.2 274.6 autoMR
35 270.3 80.5 307.3 autoMR
36 60.4 114.7 331.2 autoMR
37 79.3 112.8 319.8 autoMR
38 61.3 109.5 332.1 autoMR
39 192.8 2.4 46.8 autoMR
40 55.6 115.3 332.2 autoMR
41 52.4 166.1 281.8 autoMR
42 8.6 159.9 256.0 autoMR
43 82.8 32.2 142.7 autoMR
44 272.4 115.1 146.5 autoMR
45 64.5 167.6 301.8 autoMR
46 164.1 177.3 30.7 autoMR
47 243.2 12.3 169.2 autoMR
SET #17 of 32 TRIAL #1 of 47
----------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.615
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5307 (4.51)
Highest Score (Z-score): 34.9371 (4.08)
Lowest Score (Z-score): -3.08435 (-4.35)
Finding symmetry equivalents...
Done
931 unique interpolated peaks in FTF
Storing points...
Done
931 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.753 0.153 0.853 35.0307 4.10
2 0.478 0.754 0.113 34.4654 3.98
3 0.477 0.755 0.113 34.4653 3.98
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.030660
2 34.465384
3 34.465269
4 34.383894
5 33.898956
6 33.878842
7 33.521182
8 33.414830
9 33.349167
10 33.024406
11 32.957583
12 32.923574
13 32.677411
14 32.451554
15 32.393958
16 32.370112
17 31.907016
18 31.737296
19 31.724350
20 31.692571
21 31.445548
22 31.391471
23 31.351640
24 31.335007
25 31.252793
26 31.252659
27 31.137432
28 31.121177
29 31.108480
30 30.873425
31 30.664645
32 30.660042
33 30.623091
34 30.611650
35 30.606183
36 30.575352
37 30.554263
38 30.526614
39 30.516132
40 30.513880
41 30.502925
42 30.474010
43 30.443931
44 30.409220
45 30.359387
46 30.082916
47 30.067043
48 30.042846
49 30.038473
50 29.950807
51 29.936964
52 29.886899
53 29.840680
54 29.798865
55 29.794848
56 29.775202
57 29.767131
58 29.762168
59 29.751733
60 29.714900
61 29.667954
62 29.579293
63 29.563154
64 29.555281
65 29.524566
66 29.516078
67 29.403465
68 29.399685
69 29.380141
70 29.378489
71 29.377463
72 29.270532
73 29.224433
74 29.196048
75 29.179255
76 29.165551
77 29.134549
78 29.133513
79 29.124741
80 29.121506
81 29.106227
82 29.105512
83 29.026269
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #1 of 47
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #1 of 47
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.753 0.153 0.853 +26.60 4.10 0 1 35.03/ 35.03
2 2 0.478 0.754 0.113 +26.36 3.98 12 2 34.47/ 34.47
3 4 0.499 0.852 0.670 +25.40 3.96 6 1 34.38/ 34.38
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.599157 1
2 26.360310 2
3 25.395455 1
$$
SET #17 of 32 TRIAL #2 of 47
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8107
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.462 (4.69)
Highest Score (Z-score): 38.0019 (4.60)
Lowest Score (Z-score): -3.15298 (-4.19)
Finding symmetry equivalents...
Done
996 unique interpolated peaks in FTF
Storing points...
Done
996 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.370 0.082 0.009 38.2020 4.64
2 0.371 0.082 0.009 38.1631 4.63
3 0.808 0.462 0.438 36.7796 4.34
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 38.201984
2 38.163127
3 36.779568
4 35.092444
5 35.055746
6 34.841855
7 34.686852
8 34.262994
9 34.256653
10 34.069888
11 34.047917
12 34.042815
13 34.034195
14 33.798525
15 33.583691
16 33.502135
17 33.487699
18 33.265136
19 33.023326
20 32.977816
21 32.727829
22 32.611607
23 32.601298
24 32.480156
25 32.452793
26 32.241654
27 32.184668
28 32.181935
29 32.154732
30 32.150686
31 32.059790
32 31.819581
33 31.601120
34 31.567397
35 31.557937
36 31.526951
37 31.518206
38 31.256171
39 31.254584
40 31.149732
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #2 of 47
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #2 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 21 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.371 0.082 0.009 +28.86 4.63 0 2 38.16/ 38.20
2 3 0.808 0.462 0.438 +28.02 4.34 12 1 36.78/ 36.78
3 7 0.525 0.865 0.685 +25.34 3.89 11 1 34.69/ 34.69
#SITES = 21: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.860854 2
2 28.019669 1
3 25.344141 1
$$
SET #17 of 32 TRIAL #3 of 47
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4435
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.5962 (4.62)
Highest Score (Z-score): 37.0515 (4.43)
Lowest Score (Z-score): -3.52946 (-4.36)
Finding symmetry equivalents...
Done
1182 unique interpolated peaks in FTF
Storing points...
Done
1182 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.827 0.213 0.223 37.2277 4.47
2 0.154 0.920 0.991 35.7374 4.14
3 0.163 0.932 0.994 35.4764 4.09
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.227705
2 35.737353
3 35.476399
4 35.115850
5 35.096531
6 34.707624
7 33.675048
8 33.644511
9 33.109620
10 32.912230
11 32.885602
12 32.867003
13 32.644395
14 32.405630
15 32.381304
16 32.177463
17 32.137896
18 31.938794
19 31.933039
20 31.925126
21 31.909717
22 31.627519
23 31.476769
24 31.475604
25 31.449422
26 31.438188
27 31.249126
28 31.223116
29 31.214290
30 31.214043
31 31.207052
32 31.075256
33 31.062041
34 30.991045
35 30.962725
36 30.642311
37 30.625052
38 30.597673
39 30.594428
40 30.555202
41 30.553735
42 30.523622
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #3 of 47
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #3 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.827 0.213 0.223 +28.57 4.47 0 1 37.23/ 37.23
2 5 0.636 0.579 0.832 +26.19 4.00 14 2 35.10/ 35.12
3 2 0.154 0.920 0.991 +26.01 4.14 12 3 35.74/ 35.74
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.571868 1
2 26.194013 2
3 26.006138 3
$$
SET #17 of 32 TRIAL #4 of 47
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6617
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.4723 (4.52)
Highest Score (Z-score): 35.5848 (4.23)
Lowest Score (Z-score): -2.1276 (-4.11)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.761 0.158 0.853 35.6948 4.25
2 0.761 0.159 0.854 35.6855 4.25
3 0.475 0.754 0.110 33.6392 3.80
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.694804
2 35.685484
3 33.639236
4 33.577276
5 33.556212
6 32.750376
7 32.732669
8 32.688018
9 32.526239
10 32.426535
11 32.400612
12 32.381418
13 32.348076
14 32.339017
15 32.240727
16 32.073668
17 32.056661
18 32.003023
19 31.723996
20 31.687124
21 31.597748
22 31.566838
23 31.553864
24 31.501433
25 31.499675
26 31.445307
27 31.307438
28 31.201918
29 31.111395
30 31.075717
31 31.054920
32 31.035562
33 31.033185
34 31.032407
35 31.001071
36 30.999829
37 30.992120
38 30.985548
39 30.955025
40 30.885624
41 30.750879
42 30.741725
43 30.692035
44 30.677172
45 30.670683
46 30.627340
47 30.502677
48 30.432532
49 30.418754
50 30.403809
51 30.403078
52 30.329411
53 30.258643
54 30.201927
55 30.173914
56 30.097083
57 30.047649
58 30.021206
59 29.980604
60 29.950033
61 29.850792
62 29.819702
63 29.818440
64 29.814081
65 29.758005
66 29.757267
67 29.756993
68 29.739032
69 29.643928
70 29.638911
71 29.622482
72 29.611344
73 29.607607
74 29.597758
75 29.571272
76 29.552518
77 29.542430
78 29.478907
79 29.456828
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #4 of 47
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #4 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 42 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.761 0.159 0.854 +27.17 4.25 0 2 35.69/ 35.69
2 3 0.475 0.754 0.110 +25.42 3.80 12 1 33.64/ 33.64
3 5 0.803 0.353 0.102 +25.38 3.78 7 1 33.56/ 33.56
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.172778 2
2 25.423716 1
3 25.377841 1
$$
SET #17 of 32 TRIAL #5 of 47
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4675
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1069 (4.62)
Highest Score (Z-score): 35.8919 (4.28)
Lowest Score (Z-score): -3.76948 (-4.30)
Finding symmetry equivalents...
Done
1156 unique interpolated peaks in FTF
Storing points...
Done
1156 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.162 0.933 0.003 35.9278 4.29
2 0.161 0.932 0.002 35.9125 4.29
3 0.164 0.935 0.004 35.8404 4.27
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.927758
2 35.912477
3 35.840424
4 35.480714
5 34.718044
6 34.717693
7 34.321020
8 34.285753
9 34.134322
10 33.618165
11 33.236996
12 33.234223
13 33.223997
14 31.915057
15 31.817354
16 31.809506
17 31.625658
18 31.605472
19 31.493974
20 31.485758
21 31.285788
22 31.284255
23 31.281792
24 31.267658
25 31.125805
26 31.077848
27 30.973458
28 30.938446
29 30.937579
30 30.937340
31 30.916479
32 30.718091
33 30.692060
34 30.620006
35 30.612142
36 30.598726
37 30.590357
38 30.576461
39 30.559644
40 30.557346
41 30.460974
42 30.413961
43 30.410000
44 30.406301
45 30.391184
46 30.266623
47 30.160528
48 30.147238
49 30.143014
50 30.127271
51 30.046402
52 29.938270
53 29.921882
54 29.896472
55 29.821260
56 29.772512
57 29.771794
58 29.747647
59 29.742858
60 29.740097
61 29.714364
62 29.707778
63 29.611389
64 29.590155
65 29.516048
66 29.491826
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #5 of 47
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #5 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.828 0.221 0.223 +27.07 4.19 0 1 35.48/ 35.48
2 3 0.164 0.935 0.004 +26.84 4.27 12 3 35.84/ 35.93
3 6 0.049 0.841 0.996 +25.04 4.03 12 3 34.72/ 34.72
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.066298 1
2 26.839388 3
3 25.040977 3
$$
SET #17 of 32 TRIAL #6 of 47
----------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.61
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 16.1058 (4.63)
Highest Score (Z-score): 35.9613 (4.29)
Lowest Score (Z-score): -4.6527 (-4.48)
Finding symmetry equivalents...
Done
1084 unique interpolated peaks in FTF
Storing points...
Done
1084 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.841 0.219 0.225 36.1464 4.33
2 0.058 0.847 0.003 35.1971 4.12
3 0.059 0.847 0.003 35.1812 4.12
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.146352
2 35.197137
3 35.181182
4 34.024395
5 33.748360
6 33.689384
7 33.510708
8 33.481241
9 33.288762
10 33.237818
11 32.976078
12 32.932797
13 32.848130
14 32.524177
15 32.519423
16 32.120865
17 32.036076
18 31.614022
19 31.613383
20 31.605407
21 31.598779
22 31.551176
23 31.304675
24 31.278873
25 31.029813
26 31.027676
27 30.913650
28 30.846243
29 30.830113
30 30.824465
31 30.799003
32 30.769366
33 30.462824
34 30.443612
35 30.393101
36 30.313939
37 30.233566
38 30.218527
39 30.206908
40 30.185054
41 30.183419
42 30.174536
43 30.113041
44 30.099160
45 30.047503
46 30.025522
47 29.830913
48 29.828778
49 29.826108
50 29.824142
51 29.812958
52 29.725374
53 29.715049
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #6 of 47
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #6 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.841 0.219 0.225 +27.56 4.33 0 1 36.15/ 36.15
2 2 0.058 0.847 0.003 +25.49 4.12 12 2 35.20/ 35.20
3 6 0.144 0.903 0.994 +25.23 3.80 12 6 33.69/ 34.02
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.558361 1
2 25.493171 2
3 25.228870 6
$$
SET #17 of 32 TRIAL #7 of 47
----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8874
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1726 (4.54)
Highest Score (Z-score): 35.2554 (4.43)
Lowest Score (Z-score): -4.98906 (-4.45)
Finding symmetry equivalents...
Done
923 unique interpolated peaks in FTF
Storing points...
Done
923 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.489 0.838 0.672 35.3952 4.46
2 0.223 0.465 0.963 33.7825 4.10
3 0.779 0.473 0.003 33.5132 4.04
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.395208
2 33.782462
3 33.513214
4 31.789974
5 31.768016
6 31.634926
7 31.539869
8 31.499811
9 31.342297
10 31.328668
11 31.279327
12 31.270267
13 31.180458
14 31.178127
15 31.036029
16 30.997819
17 30.813594
18 30.544845
19 30.506191
20 30.503175
21 30.392354
22 30.274116
23 30.192607
24 30.150874
25 30.144378
26 29.870266
27 29.822974
28 29.748877
29 29.730134
30 29.549434
31 29.546809
32 29.543115
33 29.480463
34 29.304238
35 29.275230
36 29.224450
37 29.217152
38 29.203288
39 29.161278
40 29.138857
41 29.095709
42 29.055931
43 29.039636
44 28.907520
45 28.905606
46 28.901632
47 28.871184
48 28.865357
49 28.829823
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #7 of 47
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #7 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.489 0.838 0.672 +26.72 4.46 0 1 35.40/ 35.40
2 3 0.779 0.473 0.003 +25.58 4.04 12 1 33.51/ 33.51
3 2 0.223 0.465 0.963 +25.00 4.10 12 1 33.78/ 33.78
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.722869 1
2 25.581998 1
3 24.997676 1
$$
SET #17 of 32 TRIAL #8 of 47
----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6764
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6734 (4.49)
Highest Score (Z-score): 33.3138 (4.15)
Lowest Score (Z-score): -7.61138 (-4.96)
Finding symmetry equivalents...
Done
931 unique interpolated peaks in FTF
Storing points...
Done
931 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 88 sites over 67.5% of top
88 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.485 0.845 0.669 33.3408 4.16
2 0.485 0.845 0.669 33.3223 4.15
3 0.751 0.160 0.860 33.0051 4.08
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.340839
2 33.322348
3 33.005100
4 32.974717
5 32.402687
6 32.005497
7 31.903564
8 31.467557
9 31.342529
10 31.123354
11 30.624994
12 30.598094
13 29.947756
14 29.938421
15 29.773214
16 29.720099
17 29.699574
18 29.691828
19 29.477059
20 29.371681
21 29.194701
22 29.172396
23 29.171170
24 29.087750
25 29.086097
26 29.079003
27 29.077105
28 28.916906
29 28.868199
30 28.859380
31 28.789782
32 28.781972
33 28.681417
34 28.646198
35 28.643496
36 28.627048
37 28.604234
38 28.603402
39 28.546288
40 28.538727
41 28.469466
42 28.441487
43 28.249542
44 28.225273
45 28.220377
46 28.144201
47 28.122848
48 28.065984
49 28.063568
50 27.924748
51 27.921614
52 27.910705
53 27.853479
54 27.826515
55 27.822094
56 27.745970
57 27.725406
58 27.715436
59 27.706091
60 27.705721
61 27.705560
62 27.699130
63 27.656376
64 27.632537
65 27.621091
66 27.572993
67 27.545905
68 27.518879
69 27.514598
70 27.469321
71 27.453748
72 27.441039
73 27.428360
74 27.425617
75 27.408499
76 27.390637
77 27.384316
78 27.374255
79 27.374227
80 27.358917
81 27.354594
82 27.351314
83 27.321845
84 27.315839
85 27.309737
86 27.307934
87 27.302155
88 27.281213
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #8 of 47
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #8 of 47
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.751 0.160 0.860 +25.02 4.08 0 2 33.01/ 33.01
2 2 0.485 0.845 0.669 +24.77 4.15 7 2 33.32/ 33.34
3 6 0.530 0.940 0.868 +24.45 3.86 5 1 32.01/ 32.01
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.020114 2
2 24.771728 2
3 24.451887 1
$$
SET #17 of 32 TRIAL #9 of 47
----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0589
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3892 (4.68)
Highest Score (Z-score): 34.4441 (4.29)
Lowest Score (Z-score): -4.33605 (-4.00)
Finding symmetry equivalents...
Done
1217 unique interpolated peaks in FTF
Storing points...
Done
1217 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.049 0.843 0.995 34.5956 4.32
2 0.049 0.844 0.995 34.5820 4.32
3 0.048 0.842 0.994 34.5237 4.31
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.595633
2 34.582017
3 34.523710
4 33.587738
5 33.360205
6 33.020501
7 33.005495
8 32.904975
9 32.704949
10 32.684221
11 32.541607
12 32.432021
13 31.921653
14 31.914725
15 31.907430
16 31.640380
17 31.343724
18 31.295565
19 31.077361
20 30.773306
21 30.659338
22 30.653744
23 30.652805
24 30.633591
25 30.624259
26 30.563059
27 30.550458
28 30.547698
29 30.252469
30 30.166819
31 29.961197
32 29.888064
33 29.809762
34 29.602270
35 29.571592
36 29.536974
37 29.521124
38 29.498276
39 29.490390
40 29.472382
41 29.398390
42 29.165558
43 28.987572
44 28.923606
45 28.722665
46 28.689376
47 28.660181
48 28.649667
49 28.625423
50 28.473664
51 28.457403
52 28.296114
53 28.266598
54 28.193293
55 28.083792
56 28.068155
57 28.066986
58 28.055751
59 28.045648
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #9 of 47
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #9 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.048 0.842 0.994 +25.00 4.31 0 4 34.52/ 34.60
2 10 0.826 0.224 0.222 +24.46 3.91 12 2 32.68/ 32.70
3 12 0.884 0.199 0.924 +24.19 3.86 10 1 32.43/ 32.43
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.995643 4
2 24.462148 2
3 24.185280 1
$$
SET #17 of 32 TRIAL #10 of 47
-----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5029
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.736 (4.55)
Highest Score (Z-score): 34.8967 (4.43)
Lowest Score (Z-score): -3.19857 (-3.94)
Finding symmetry equivalents...
Done
970 unique interpolated peaks in FTF
Storing points...
Done
970 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.770 0.888 0.867 35.1004 4.48
2 0.314 0.197 0.094 34.0690 4.25
3 0.499 0.055 0.802 33.3454 4.09
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.100386
2 34.068994
3 33.345444
4 33.090074
5 32.727221
6 32.572804
7 32.367157
8 32.343791
9 31.927632
10 31.656768
11 31.653069
12 31.433233
13 31.431691
14 31.107586
15 31.061609
16 30.825905
17 30.479453
18 30.473300
19 30.217199
20 30.136585
21 29.837602
22 29.817527
23 29.761200
24 29.731881
25 29.722290
26 29.698283
27 29.695475
28 29.414657
29 29.377970
30 29.215948
31 29.214958
32 29.206502
33 29.097253
34 29.091831
35 28.887319
36 28.887153
37 28.881054
38 28.851868
39 28.845505
40 28.692077
41 28.669588
42 28.581346
43 28.559154
44 28.547772
45 28.514510
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #10 of 47
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #10 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.314 0.197 0.094 +25.22 4.25 0 1 34.07/ 34.07
2 3 0.499 0.055 0.802 +24.90 4.09 10 5 33.35/ 33.35
3 1 0.770 0.888 0.867 +24.73 4.48 10 1 35.10/ 35.10
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.223551 1
2 24.897877 5
3 24.730279 1
$$
SET #17 of 32 TRIAL #11 of 47
-----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1986
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9163 (4.47)
Highest Score (Z-score): 35.3543 (4.57)
Lowest Score (Z-score): -3.27883 (-4.07)
Finding symmetry equivalents...
Done
1133 unique interpolated peaks in FTF
Storing points...
Done
1133 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 55 sites over 67.5% of top
55 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.574 0.961 0.040 35.4307 4.58
2 0.575 0.962 0.040 35.3792 4.57
3 0.243 0.556 0.155 32.7894 3.99
#SITES = 55: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.430663
2 35.379226
3 32.789374
4 32.765491
5 32.096976
6 31.525790
7 31.509471
8 31.191113
9 30.956281
10 30.948547
11 30.944724
12 30.835938
13 30.795087
14 30.669639
15 30.560705
16 30.524159
17 30.477154
18 30.316122
19 30.282107
20 30.102757
21 30.097213
22 30.002648
23 29.959770
24 29.957551
25 29.950120
26 29.947027
27 29.765061
28 29.675096
29 29.668482
30 29.599244
31 29.503794
32 29.465926
33 29.465851
34 29.447517
35 29.419867
36 29.367051
37 29.351364
38 29.338871
39 29.327005
40 29.313276
41 29.242526
42 29.184622
43 29.115844
44 29.108343
45 29.107698
46 29.096562
47 29.095508
48 29.075482
49 29.068275
50 29.059725
51 29.055014
52 29.041054
53 29.028290
54 28.932678
55 28.888230
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #11 of 47
0% 100%
|==| DONE
Top 55 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #11 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.575 0.962 0.040 +26.42 4.57 0 2 35.38/ 35.43
2 4 0.243 0.556 0.155 +24.62 3.99 9 2 32.77/ 32.79
3 5 0.213 0.977 0.550 +22.97 3.84 15 1 32.10/ 32.10
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.417616 2
2 24.618586 2
3 22.966134 1
$$
SET #17 of 32 TRIAL #12 of 47
-----------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3285
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.6278 (4.53)
Highest Score (Z-score): 32.0265 (3.84)
Lowest Score (Z-score): -5.52985 (-4.45)
Finding symmetry equivalents...
Done
1061 unique interpolated peaks in FTF
Storing points...
Done
1061 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 118 sites over 67.5% of top
118 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.494 0.034 0.797 32.1324 3.86
2 0.495 0.036 0.798 32.0928 3.85
3 0.019 0.084 0.190 31.8857 3.81
#SITES = 118: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.132353
2 32.092787
3 31.885654
4 31.556745
5 31.550043
6 31.402648
7 31.397671
8 30.931008
9 30.900608
10 30.708716
11 30.660283
12 30.643342
13 30.631930
14 30.600957
15 30.568725
16 30.248902
17 30.158448
18 29.943729
19 29.805111
20 29.764597
21 29.194102
22 29.185742
23 28.912728
24 28.912531
25 28.906435
26 28.710802
27 28.651898
28 28.645549
29 28.644512
30 28.600426
31 28.461734
32 28.460449
33 28.391081
34 28.260324
35 28.246946
36 28.240210
37 28.144716
38 28.130050
39 28.121096
40 28.108079
41 28.084426
42 28.081954
43 28.035057
44 28.018433
45 28.001969
46 27.989996
47 27.988621
48 27.988084
49 27.975889
50 27.958161
51 27.937012
52 27.931989
53 27.873145
54 27.817354
55 27.774214
56 27.772468
57 27.711721
58 27.679868
59 27.639107
60 27.635186
61 27.621680
62 27.615236
63 27.592184
64 27.586857
65 27.586389
66 27.584350
67 27.563771
68 27.533204
69 27.507167
70 27.472806
71 27.390882
72 27.389044
73 27.387881
74 27.385395
75 27.372500
76 27.339253
77 27.299687
78 27.291193
79 27.285824
80 27.273742
81 27.269488
82 27.240078
83 27.211429
84 27.199640
85 27.197404
86 27.195609
87 27.059166
88 27.051432
89 27.048507
90 27.042084
91 27.000704
92 26.984498
93 26.982576
94 26.977329
95 26.973841
96 26.951732
97 26.921562
98 26.880213
99 26.860538
100 26.807876
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #12 of 47
0% 100%
|==| DONE
Top 118 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #12 of 47
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 66 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.495 0.036 0.798 +23.30 3.85 0 2 32.09/ 32.13
2 3 0.019 0.084 0.190 +23.26 3.81 14 1 31.89/ 31.89
3 14 0.544 0.939 0.025 +23.14 3.52 7 2 30.60/ 30.60
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.295502 2
2 23.262328 1
3 23.139213 2
$$
SET #17 of 32 TRIAL #13 of 47
-----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4529
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2682 (4.66)
Highest Score (Z-score): 35.276 (4.51)
Lowest Score (Z-score): -3.76356 (-3.87)
Finding symmetry equivalents...
Done
1010 unique interpolated peaks in FTF
Storing points...
Done
1010 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.478 0.030 0.784 35.4175 4.54
2 0.316 0.197 0.098 32.3710 3.88
3 0.778 0.898 0.871 32.3199 3.87
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.417501
2 32.371025
3 32.319890
4 31.158862
5 31.109188
6 30.679509
7 30.658197
8 30.391761
9 29.945308
10 29.359276
11 29.335655
12 29.313856
13 29.277998
14 29.272633
15 29.263642
16 29.223734
17 29.222924
18 29.200255
19 29.181855
20 29.159268
21 29.144386
22 29.131785
23 29.126211
24 29.070400
25 29.014776
26 29.011579
27 28.956450
28 28.900585
29 28.799519
30 28.763038
31 28.751034
32 28.657246
33 28.589760
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #13 of 47
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #13 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.478 0.030 0.784 +26.13 4.54 0 1 35.42/ 35.42
2 2 0.316 0.197 0.098 +23.32 3.88 10 1 32.37/ 32.37
3 4 0.274 0.115 0.840 +22.81 3.62 6 2 31.16/ 31.16
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.133475 1
2 23.315208 1
3 22.808011 2
$$
SET #17 of 32 TRIAL #14 of 47
-----------------------------
Search Euler = 292.9 6.5 115.0, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9609
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3296 (4.51)
Highest Score (Z-score): 35.4577 (4.69)
Lowest Score (Z-score): -4.05229 (-4.08)
Finding symmetry equivalents...
Done
1114 unique interpolated peaks in FTF
Storing points...
Done
1114 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.569 0.958 0.043 35.5157 4.70
2 0.582 0.968 0.052 34.9112 4.57
3 0.245 0.563 0.155 32.3774 4.01
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.515715
2 34.911237
3 32.377365
4 32.188466
5 32.178326
6 31.684541
7 31.671223
8 31.035611
9 30.641897
10 29.720589
11 29.698310
12 29.641834
13 29.615146
14 29.583120
15 29.537935
16 29.537409
17 29.533249
18 29.527022
19 29.526991
20 29.504810
21 29.481953
22 29.468379
23 29.461186
24 29.451661
25 29.396249
26 29.216733
27 29.210738
28 29.127404
29 29.107679
30 29.103283
31 28.952241
32 28.928366
33 28.923684
34 28.877507
35 28.760630
36 28.753065
37 28.704435
38 28.673182
39 28.663150
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #14 of 47
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #14 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.569 0.958 0.043 +26.52 4.70 0 2 35.52/ 35.52
2 3 0.245 0.563 0.155 +24.39 4.01 9 1 32.38/ 32.38
3 5 0.274 0.390 0.055 +24.34 3.96 10 2 32.18/ 32.19
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.524279 2
2 24.394332 1
3 24.341010 2
$$
SET #17 of 32 TRIAL #15 of 47
-----------------------------
Search Euler = 327.3 8.7 82.4, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9494
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.2021 (4.52)
Highest Score (Z-score): 34.7178 (4.54)
Lowest Score (Z-score): -3.40763 (-3.90)
Finding symmetry equivalents...
Done
1069 unique interpolated peaks in FTF
Storing points...
Done
1069 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.575 0.960 0.048 34.8656 4.57
2 0.576 0.962 0.049 34.8372 4.57
3 0.296 0.004 0.049 31.7127 3.88
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.865562
2 34.837218
3 31.712737
4 31.701128
5 30.811530
6 30.808982
7 30.806532
8 30.777280
9 30.402236
10 30.094135
11 29.862495
12 29.842124
13 29.757577
14 29.752796
15 29.610055
16 29.547870
17 29.525929
18 29.499112
19 29.492282
20 29.489008
21 29.172114
22 29.163884
23 29.145999
24 29.112993
25 29.051840
26 29.020758
27 28.728222
28 28.718264
29 28.681849
30 28.628864
31 28.612976
32 28.589661
33 28.585173
34 28.578307
35 28.553498
36 28.485158
37 28.480407
38 28.470402
39 28.408890
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #15 of 47
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #15 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.576 0.962 0.049 +25.90 4.57 0 2 34.84/ 34.87
2 5 0.159 0.978 0.530 +22.87 3.68 16 2 30.81/ 30.81
3 3 0.296 0.004 0.049 +22.77 3.88 6 2 31.71/ 31.71
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.903289 2
2 22.869708 2
3 22.769349 2
$$
SET #17 of 32 TRIAL #16 of 47
-----------------------------
Search Euler = 96.8 110.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1939
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3373 (4.75)
Highest Score (Z-score): 35.9017 (4.75)
Lowest Score (Z-score): -7.5811 (-4.41)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.372 0.079 0.011 36.2142 4.82
2 0.817 0.465 0.433 32.9076 4.12
3 0.260 0.471 0.963 32.3553 4.01
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.214233
2 32.907627
3 32.355311
4 32.343966
5 31.228916
6 30.717972
7 30.701448
8 30.475291
9 30.461089
10 30.447083
11 30.196040
12 30.190870
13 30.190582
14 30.145718
15 30.131209
16 30.095909
17 30.072937
18 29.954403
19 29.903612
20 29.857696
21 29.832979
22 29.762980
23 29.664005
24 29.635128
25 29.625364
26 29.539712
27 29.520998
28 29.519065
29 29.490159
30 29.406139
31 29.354924
32 29.299845
33 29.228523
34 29.206134
35 28.969864
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #16 of 47
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #16 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.372 0.079 0.011 +26.91 4.82 0 1 36.21/ 36.21
2 2 0.817 0.465 0.433 +23.18 4.12 12 1 32.91/ 32.91
3 3 0.260 0.471 0.963 +22.51 4.01 10 2 32.36/ 32.36
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.912070 1
2 23.176711 1
3 22.505671 2
$$
SET #17 of 32 TRIAL #17 of 47
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5984
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.3286 (4.55)
Highest Score (Z-score): 32.2078 (4.15)
Lowest Score (Z-score): -5.77234 (-4.19)
Finding symmetry equivalents...
Done
1093 unique interpolated peaks in FTF
Storing points...
Done
1093 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.571 0.959 0.051 32.3039 4.17
2 0.720 0.097 0.121 31.7537 4.05
3 0.161 0.971 0.531 31.0507 3.89
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.303881
2 31.753749
3 31.050719
4 30.310686
5 30.079208
6 29.820073
7 29.768289
8 29.580661
9 29.539845
10 29.484849
11 29.455544
12 29.249906
13 29.245819
14 28.964110
15 28.874593
16 28.607759
17 28.604546
18 28.474239
19 28.463649
20 28.462777
21 28.385424
22 28.151532
23 28.108405
24 28.100648
25 28.068946
26 28.019783
27 27.995305
28 27.916714
29 27.889815
30 27.872009
31 27.602664
32 27.511569
33 27.448448
34 27.443601
35 27.427078
36 27.390576
37 27.388073
38 27.316928
39 27.288067
40 27.267771
41 27.255893
42 27.246027
43 27.228286
44 27.183644
45 27.153699
46 27.073905
47 27.036540
48 27.033106
49 26.966660
50 26.965136
51 26.964882
52 26.958134
53 26.813704
54 26.736286
55 26.590496
56 26.547469
57 26.545388
58 26.537570
59 26.536083
60 26.433994
61 26.418334
62 26.412341
63 26.407029
64 26.323764
65 26.317380
66 26.308278
67 26.271740
68 26.251542
69 26.224604
70 26.209361
71 26.201931
72 26.199785
73 26.187074
74 26.185920
75 26.158205
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #17 of 47
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #17 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.571 0.959 0.051 +23.52 4.17 0 1 32.30/ 32.30
2 3 0.161 0.971 0.531 +22.93 3.89 16 1 31.05/ 31.05
3 2 0.720 0.097 0.121 +22.58 4.05 3 1 31.75/ 31.75
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.522775 1
2 22.930018 1
3 22.578891 1
$$
SET #17 of 32 TRIAL #18 of 47
-----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9037
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0039 (4.44)
Highest Score (Z-score): 32.1557 (4.08)
Lowest Score (Z-score): -4.33393 (-4.13)
Finding symmetry equivalents...
Done
1174 unique interpolated peaks in FTF
Storing points...
Done
1174 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 102 sites over 67.5% of top
102 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.573 0.961 0.034 32.2390 4.10
2 0.237 0.990 0.554 32.2112 4.10
3 0.587 0.971 0.039 31.8517 4.02
#SITES = 102: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.238978
2 32.211166
3 31.851725
4 31.843545
5 31.638467
6 31.385496
7 31.367313
8 30.684626
9 30.635892
10 30.428813
11 30.412742
12 30.045678
13 29.960280
14 29.903060
15 29.695451
16 29.685488
17 29.673872
18 29.347314
19 29.332467
20 29.319328
21 29.305771
22 29.287664
23 29.270527
24 29.242612
25 29.231746
26 29.198518
27 29.037969
28 29.027297
29 29.000620
30 28.975793
31 28.973179
32 28.929892
33 28.914903
34 28.854453
35 28.850812
36 28.762231
37 28.758956
38 28.746513
39 28.736184
40 28.457504
41 28.440562
42 28.397478
43 28.336475
44 28.333362
45 28.331973
46 28.328711
47 28.268595
48 28.083206
49 27.988964
50 27.875806
51 27.800368
52 27.754066
53 27.687325
54 27.685466
55 27.559924
56 27.554385
57 27.529871
58 27.523607
59 27.500055
60 27.494025
61 27.483041
62 27.320865
63 27.308887
64 27.273539
65 27.273357
66 27.267198
67 27.234194
68 27.214499
69 27.139835
70 27.117532
71 27.116239
72 27.108946
73 27.081285
74 27.073843
75 27.069342
76 27.069279
77 27.063619
78 27.046731
79 27.043666
80 26.906136
81 26.670719
82 26.659912
83 26.645812
84 26.634746
85 26.623557
86 26.617122
87 26.616089
88 26.608824
89 26.599316
90 26.556610
91 26.465027
92 26.462257
93 26.456828
94 26.414477
95 26.406733
96 26.403803
97 26.395996
98 26.393079
99 26.355103
100 26.345036
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #18 of 47
0% 100%
|==| DONE
Top 102 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #18 of 47
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.573 0.961 0.034 +23.16 4.10 0 5 32.24/ 32.24
2 2 0.237 0.990 0.554 +22.85 4.10 14 2 32.21/ 32.21
3 7 0.240 0.548 0.157 +22.69 3.91 10 2 31.37/ 31.39
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.161377 5
2 22.849386 2
3 22.693391 2
$$
SET #17 of 32 TRIAL #19 of 47
-----------------------------
Search Euler = 272.3 15.5 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6635
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.8517 (4.46)
Highest Score (Z-score): 32.6938 (4.22)
Lowest Score (Z-score): -4.15064 (-4.04)
Finding symmetry equivalents...
Done
1104 unique interpolated peaks in FTF
Storing points...
Done
1104 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.216 0.975 0.550 32.8309 4.25
2 0.216 0.975 0.550 32.8214 4.25
3 0.284 0.400 0.047 32.6179 4.21
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.830897
2 32.821422
3 32.617907
4 32.592351
5 32.361643
6 32.334893
7 31.862266
8 31.555519
9 31.228765
10 30.306889
11 30.273189
12 30.062912
13 30.040956
14 29.976872
15 29.945374
16 29.896535
17 29.822570
18 29.763448
19 29.375957
20 29.361926
21 29.350317
22 29.308198
23 29.182418
24 29.161752
25 29.130204
26 28.960195
27 28.935226
28 28.755051
29 28.754552
30 28.626414
31 28.615485
32 28.579427
33 28.516130
34 28.515145
35 28.344290
36 28.267740
37 28.201486
38 28.152332
39 28.148607
40 28.007544
41 28.003068
42 27.951172
43 27.943519
44 27.933944
45 27.807333
46 27.752336
47 27.745935
48 27.731920
49 27.701950
50 27.659935
51 27.658515
52 27.562157
53 27.554543
54 27.544390
55 27.513558
56 27.430119
57 27.428782
58 27.421538
59 27.349772
60 27.345548
61 27.318984
62 27.286560
63 27.257482
64 27.244511
65 27.239028
66 27.204076
67 27.189829
68 27.167996
69 27.165793
70 27.051257
71 27.023035
72 26.980894
73 26.861073
74 26.845250
75 26.733325
76 26.674550
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #19 of 47
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #19 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.284 0.400 0.047 +25.08 4.21 0 2 32.62/ 32.62
2 8 0.243 0.551 0.155 +23.84 3.97 4 1 31.56/ 31.56
3 2 0.216 0.975 0.550 +23.82 4.25 14 2 32.82/ 32.83
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.078364 2
2 23.835507 1
3 23.816977 2
$$
SET #17 of 32 TRIAL #20 of 47
-----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1144
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5002 (4.60)
Highest Score (Z-score): 32.1069 (4.04)
Lowest Score (Z-score): -4.59868 (-3.93)
Finding symmetry equivalents...
Done
1056 unique interpolated peaks in FTF
Storing points...
Done
1056 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.693 0.142 0.953 32.2216 4.07
2 0.692 0.142 0.952 32.2141 4.06
3 0.231 0.540 0.165 31.3874 3.88
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.221581
2 32.214123
3 31.387354
4 31.384593
5 29.972938
6 29.964520
7 29.950704
8 29.868284
9 29.446033
10 29.376993
11 29.341003
12 29.323264
13 29.010564
14 29.006493
15 28.999948
16 28.979588
17 28.966132
18 28.819104
19 28.802328
20 28.765374
21 28.660403
22 28.552754
23 28.550879
24 28.544806
25 28.527420
26 28.460271
27 28.422724
28 28.414597
29 28.414292
30 28.398027
31 28.322161
32 28.302210
33 28.294093
34 28.284149
35 28.273135
36 28.105055
37 27.860522
38 27.844247
39 27.792310
40 27.619120
41 27.581320
42 27.556747
43 27.527891
44 27.395990
45 27.387323
46 27.356751
47 27.331684
48 27.295856
49 27.263171
50 27.251776
51 27.166108
52 27.136731
53 27.126527
54 27.122559
55 27.118593
56 27.009396
57 26.997617
58 26.995735
59 26.979269
60 26.962157
61 26.954666
62 26.946819
63 26.936110
64 26.929907
65 26.844290
66 26.817979
67 26.791649
68 26.753176
69 26.729980
70 26.712088
71 26.705972
72 26.700415
73 26.690923
74 26.659284
75 26.617944
76 26.510858
77 26.504426
78 26.475780
79 26.453093
80 26.420948
81 26.366541
82 26.360010
83 26.264730
84 26.222577
85 26.216306
86 26.151216
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #20 of 47
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #20 of 47
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.692 0.142 0.952 +23.55 4.06 0 2 32.21/ 32.22
2 4 0.231 0.541 0.165 +22.44 3.88 10 2 31.38/ 31.39
3 8 0.636 0.887 0.448 +21.13 3.55 13 1 29.87/ 29.87
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.549558 2
2 22.435815 2
3 21.125583 1
$$
SET #17 of 32 TRIAL #21 of 47
-----------------------------
Search Euler = 276.0 66.7 131.9, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7653
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1444 (4.54)
Highest Score (Z-score): 31.6915 (4.08)
Lowest Score (Z-score): -6.68725 (-4.36)
Finding symmetry equivalents...
Done
1095 unique interpolated peaks in FTF
Storing points...
Done
1095 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.510 0.055 0.807 31.8625 4.12
2 0.510 0.055 0.807 31.8338 4.11
3 0.524 0.070 0.813 31.3144 4.00
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.862482
2 31.833826
3 31.314388
4 30.269479
5 30.252335
6 30.000003
7 29.988180
8 29.797098
9 29.791709
10 29.781692
11 29.625487
12 29.611301
13 29.584110
14 29.546014
15 29.370774
16 28.955561
17 28.916668
18 28.667810
19 28.663346
20 28.642675
21 28.640876
22 28.618157
23 28.588564
24 28.560055
25 28.320627
26 28.209584
27 28.171248
28 28.136717
29 28.123589
30 28.114068
31 28.104615
32 28.102585
33 27.902731
34 27.893924
35 27.883103
36 27.857117
37 27.814319
38 27.801344
39 27.577923
40 27.446947
41 27.430980
42 27.387918
43 27.379938
44 27.373331
45 27.347799
46 27.321375
47 27.285088
48 27.281595
49 27.277401
50 27.227130
51 27.217640
52 27.201998
53 27.191666
54 27.182362
55 27.144419
56 27.114475
57 27.014504
58 26.974094
59 26.920306
60 26.895720
61 26.826113
62 26.777086
63 26.774951
64 26.764538
65 26.674800
66 26.641155
67 26.635462
68 26.552847
69 26.530830
70 26.430709
71 26.422960
72 26.404871
73 26.401705
74 26.397801
75 26.386637
76 26.383091
77 26.302554
78 26.261797
79 26.252820
80 26.241269
81 26.208091
82 26.160021
83 26.158039
84 26.098345
85 26.084573
86 26.002076
87 26.001281
88 25.985773
89 25.920900
90 25.810758
91 25.802358
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #21 of 47
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #21 of 47
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.510 0.055 0.807 +23.52 4.12 0 3 31.86/ 31.86
2 15 0.545 0.934 0.021 +22.15 3.57 7 4 29.37/ 30.00
3 10 0.322 0.208 0.096 +21.29 3.66 10 1 29.78/ 29.78
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.520749 3
2 22.150498 4
3 21.293890 1
$$
SET #17 of 32 TRIAL #22 of 47
-----------------------------
Search Euler = 39.9 162.7 285.0, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1648
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0146 (4.52)
Highest Score (Z-score): 30.2817 (3.82)
Lowest Score (Z-score): -7.61642 (-4.57)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 127 sites over 67.5% of top
127 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.589 0.610 0.822 30.3046 3.83
2 0.130 0.543 0.084 30.1826 3.80
3 0.255 0.914 0.498 29.8830 3.73
#SITES = 127: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.304567
2 30.182582
3 29.883014
4 29.861312
5 29.606002
6 29.514880
7 29.279583
8 29.248881
9 28.958911
10 28.790988
11 28.749520
12 28.737425
13 28.716008
14 28.414802
15 28.364990
16 28.186734
17 28.176117
18 28.013289
19 28.008896
20 27.897077
21 27.866548
22 27.861099
23 27.714883
24 27.666817
25 27.581735
26 27.413092
27 27.394917
28 27.340131
29 27.272241
30 27.251220
31 27.181418
32 27.077975
33 27.076378
34 26.998695
35 26.862435
36 26.808517
37 26.708795
38 26.552292
39 26.528312
40 26.528054
41 26.523534
42 26.512416
43 26.512298
44 26.464336
45 26.462094
46 26.425710
47 26.316597
48 26.308113
49 26.283124
50 26.278284
51 26.206868
52 26.202513
53 26.202042
54 26.188065
55 26.188019
56 26.169796
57 26.163034
58 26.128673
59 26.065350
60 26.047458
61 26.027004
62 26.011857
63 25.984373
64 25.901343
65 25.865776
66 25.814955
67 25.798396
68 25.783197
69 25.715104
70 25.612364
71 25.600209
72 25.578945
73 25.561836
74 25.552153
75 25.545111
76 25.472619
77 25.469942
78 25.440640
79 25.426745
80 25.423978
81 25.408171
82 25.383660
83 25.364235
84 25.350341
85 25.327248
86 25.281188
87 25.257000
88 25.207547
89 25.202775
90 25.174473
91 25.151566
92 25.146673
93 25.133410
94 25.125607
95 25.122478
96 25.120845
97 25.080025
98 25.077903
99 25.067534
100 25.043869
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #22 of 47
0% 100%
|==| DONE
Top 127 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #22 of 47
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 67 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.130 0.543 0.084 +22.10 3.80 0 1 30.18/ 30.18
2 6 0.117 0.368 0.987 +21.73 3.65 4 1 29.51/ 29.51
3 1 0.589 0.610 0.822 +21.64 3.83 12 1 30.30/ 30.30
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.102106 1
2 21.729420 1
3 21.640819 1
$$
SET #17 of 32 TRIAL #23 of 47
-----------------------------
Search Euler = 260.4 71.5 327.7, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0018
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7587 (4.46)
Highest Score (Z-score): 30.4501 (3.96)
Lowest Score (Z-score): -5.75149 (-4.15)
Finding symmetry equivalents...
Done
1034 unique interpolated peaks in FTF
Storing points...
Done
1034 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 102 sites over 67.5% of top
102 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.489 0.584 0.380 30.5613 3.99
2 0.671 0.027 0.002 30.4145 3.95
3 0.949 0.266 0.076 30.2757 3.92
#SITES = 102: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.561298
2 30.414515
3 30.275679
4 30.246879
5 30.221489
6 30.188276
7 29.857351
8 29.832762
9 29.818432
10 29.051434
11 28.789895
12 28.779281
13 28.632735
14 28.631333
15 28.381460
16 28.377990
17 28.249122
18 28.202363
19 28.122945
20 28.110022
21 28.072356
22 28.067707
23 28.030014
24 28.020522
25 28.005971
26 27.896178
27 27.868366
28 27.858767
29 27.857890
30 27.831152
31 27.822800
32 27.594271
33 27.576230
34 27.491908
35 27.480832
36 27.452515
37 27.443944
38 27.314374
39 27.291536
40 27.264538
41 27.238697
42 27.154086
43 27.096441
44 26.978601
45 26.771379
46 26.368493
47 26.364714
48 26.337556
49 26.291366
50 26.244830
51 26.240680
52 26.238740
53 26.219411
54 26.070299
55 26.056939
56 26.034547
57 26.005920
58 25.969117
59 25.963675
60 25.961135
61 25.959662
62 25.935027
63 25.932093
64 25.929700
65 25.914361
66 25.893830
67 25.877537
68 25.815233
69 25.760190
70 25.720936
71 25.618040
72 25.613718
73 25.575356
74 25.554750
75 25.554217
76 25.425868
77 25.395323
78 25.393802
79 25.311019
80 25.300127
81 25.266955
82 25.257525
83 25.246915
84 25.195786
85 25.174393
86 25.171542
87 25.149621
88 25.148582
89 25.132935
90 25.116301
91 25.059330
92 25.057920
93 25.035757
94 25.021466
95 25.016709
96 24.933760
97 24.929997
98 24.829664
99 24.792912
100 24.788344
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #23 of 47
0% 100%
|==| DONE
Top 102 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #23 of 47
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.728 0.044 0.172 +22.32 3.91 0 2 30.22/ 30.22
2 4 0.949 0.267 0.076 +22.11 3.92 6 2 30.25/ 30.28
3 1 0.489 0.584 0.380 +21.91 3.99 11 1 30.56/ 30.56
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.318781 2
2 22.114864 2
3 21.914516 1
$$
SET #17 of 32 TRIAL #24 of 47
-----------------------------
Search Euler = 44.3 163.9 284.2, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5622
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8959 (4.56)
Highest Score (Z-score): 29.9632 (3.74)
Lowest Score (Z-score): -6.71332 (-4.30)
Finding symmetry equivalents...
Done
999 unique interpolated peaks in FTF
Storing points...
Done
999 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 135 sites over 67.5% of top
135 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.596 0.237 0.552 30.0431 3.76
2 0.122 0.375 0.985 29.7992 3.71
3 0.123 0.376 0.985 29.7942 3.71
#SITES = 135: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.043115
2 29.799165
3 29.794238
4 29.721318
5 29.391901
6 29.268693
7 29.258713
8 29.098212
9 29.092107
10 29.082167
11 28.859319
12 28.754760
13 28.460854
14 28.424032
15 28.275644
16 28.224030
17 28.202235
18 28.143131
19 28.125025
20 27.986053
21 27.850571
22 27.835274
23 27.821741
24 27.802795
25 27.662747
26 27.569364
27 27.564875
28 27.523387
29 27.513532
30 27.397365
31 27.368503
32 27.365820
33 27.344341
34 27.330402
35 27.329094
36 27.319700
37 27.312073
38 27.171372
39 27.170961
40 27.130839
41 27.029562
42 26.976251
43 26.947901
44 26.945589
45 26.864915
46 26.820522
47 26.748071
48 26.706003
49 26.691031
50 26.686892
51 26.676452
52 26.665276
53 26.576564
54 26.558190
55 26.551520
56 26.500606
57 26.500333
58 26.432171
59 26.414640
60 26.293907
61 26.277296
62 26.218485
63 26.174508
64 26.157124
65 26.021754
66 25.983321
67 25.875303
68 25.859878
69 25.831542
70 25.792792
71 25.745492
72 25.693639
73 25.686252
74 25.586740
75 25.561069
76 25.555854
77 25.531621
78 25.525325
79 25.514295
80 25.513006
81 25.499721
82 25.449930
83 25.430968
84 25.416711
85 25.365490
86 25.330723
87 25.328781
88 25.296994
89 25.291025
90 25.288505
91 25.283955
92 25.281215
93 25.280712
94 25.161959
95 25.128498
96 25.119995
97 25.110595
98 25.091820
99 25.054339
100 25.050159
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #24 of 47
0% 100%
|==| DONE
Top 135 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #24 of 47
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 75 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.596 0.237 0.552 +21.56 3.76 0 1 30.04/ 30.04
2 2 0.122 0.375 0.985 +21.49 3.71 14 2 29.80/ 29.80
3 5 0.246 0.022 0.421 +21.34 3.62 6 1 29.39/ 29.39
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.557005 1
2 21.491988 2
3 21.338167 1
$$
SET #17 of 32 TRIAL #25 of 47
-----------------------------
Search Euler = 97.2 68.4 129.6, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7921
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6029 (4.74)
Highest Score (Z-score): 35.1564 (4.76)
Lowest Score (Z-score): -5.50067 (-3.82)
Finding symmetry equivalents...
Done
906 unique interpolated peaks in FTF
Storing points...
Done
906 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.060 0.176 0.099 35.3184 4.79
2 0.060 0.177 0.100 35.2622 4.78
3 0.581 0.179 0.487 33.2472 4.36
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.318353
2 35.262194
3 33.247214
4 33.234504
5 32.611478
6 31.862467
7 31.793007
8 31.790592
9 31.398176
10 30.580810
11 30.541644
12 30.512053
13 30.507468
14 30.490445
15 30.323634
16 30.087937
17 29.886608
18 29.667609
19 29.590695
20 29.573227
21 29.474929
22 29.416075
23 29.292117
24 29.271588
25 29.064251
26 29.043522
27 29.000055
28 28.976010
29 28.899550
30 28.753757
31 28.247690
32 28.100772
33 28.088069
34 28.058096
35 28.025649
36 28.008877
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #25 of 47
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #25 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.060 0.177 0.100 +26.32 4.78 0 2 35.26/ 35.32
2 5 0.674 0.509 0.888 +24.65 4.22 12 1 32.61/ 32.61
3 3 0.581 0.179 0.487 +23.03 4.36 14 2 33.25/ 33.25
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.320996 2
2 24.647699 1
3 23.034589 2
$$
SET #17 of 32 TRIAL #26 of 47
-----------------------------
Search Euler = 207.7 8.6 192.8, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.51
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0555 (4.65)
Highest Score (Z-score): 31.6418 (4.22)
Lowest Score (Z-score): -6.0041 (-3.89)
Finding symmetry equivalents...
Done
859 unique interpolated peaks in FTF
Storing points...
Done
859 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.751 0.960 0.927 31.7820 4.25
2 0.750 0.959 0.927 31.7616 4.24
3 0.029 0.278 0.977 31.3684 4.16
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.782019
2 31.761559
3 31.368373
4 31.327601
5 30.963075
6 30.918866
7 30.894624
8 29.960844
9 29.916654
10 29.315201
11 28.995568
12 28.988339
13 28.813334
14 28.571561
15 28.479870
16 28.292542
17 28.249215
18 27.672371
19 27.664884
20 27.369971
21 27.344721
22 27.044403
23 27.002084
24 26.961626
25 26.935095
26 26.924462
27 26.729488
28 26.708948
29 26.420857
30 26.412529
31 26.397201
32 26.394761
33 26.357023
34 26.278047
35 26.173187
36 26.165017
37 26.157772
38 26.150583
39 26.105450
40 26.078960
41 26.056835
42 26.019995
43 25.959233
44 25.947483
45 25.943963
46 25.933028
47 25.874570
48 25.850254
49 25.819319
50 25.818085
51 25.811537
52 25.795915
53 25.773768
54 25.751602
55 25.711357
56 25.705730
57 25.678476
58 25.643626
59 25.630596
60 25.493906
61 25.483826
62 25.476647
63 25.458213
64 25.448628
65 25.389278
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #26 of 47
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #26 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.750 0.959 0.927 +23.39 4.24 0 3 31.76/ 31.78
2 3 0.029 0.278 0.977 +23.10 4.16 6 2 31.37/ 31.37
3 7 0.025 0.108 0.634 +22.89 4.05 10 3 30.89/ 30.92
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.388935 3
2 23.104110 2
3 22.894328 3
$$
SET #17 of 32 TRIAL #27 of 47
-----------------------------
Search Euler = 259.1 74.4 323.6, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6432
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6386 (4.43)
Highest Score (Z-score): 30.1356 (3.95)
Lowest Score (Z-score): -7.14734 (-4.46)
Finding symmetry equivalents...
Done
1064 unique interpolated peaks in FTF
Storing points...
Done
1064 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 120 sites over 67.5% of top
120 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.020 0.571 0.057 30.1846 3.96
2 0.996 0.548 0.915 29.5565 3.81
3 0.845 0.231 0.213 29.3139 3.76
#SITES = 120: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.184561
2 29.556539
3 29.313913
4 29.271368
5 29.245671
6 29.052077
7 28.598768
8 28.429875
9 28.423770
10 28.410037
11 28.373876
12 28.314793
13 28.285321
14 28.284302
15 28.269281
16 28.259679
17 28.256761
18 28.238030
19 28.212774
20 28.067689
21 28.052965
22 27.931587
23 27.800937
24 27.704559
25 27.471218
26 27.468862
27 27.434672
28 27.421061
29 27.382290
30 27.339454
31 27.292626
32 27.247131
33 27.167914
34 27.101188
35 27.073788
36 27.053335
37 27.032256
38 26.953836
39 26.849590
40 26.795017
41 26.772471
42 26.770202
43 26.674226
44 26.641571
45 26.577623
46 26.567523
47 26.551994
48 26.474115
49 26.391454
50 26.363152
51 26.213030
52 26.031126
53 26.018222
54 26.001350
55 25.987918
56 25.977030
57 25.954257
58 25.928682
59 25.898457
60 25.886412
61 25.885900
62 25.873850
63 25.873690
64 25.870223
65 25.858187
66 25.805733
67 25.791446
68 25.790905
69 25.757141
70 25.739752
71 25.727980
72 25.715518
73 25.645931
74 25.633741
75 25.565673
76 25.513399
77 25.482574
78 25.458472
79 25.341570
80 25.339528
81 25.336037
82 25.334258
83 25.324635
84 25.293054
85 25.262597
86 25.262448
87 25.216321
88 25.176369
89 25.160677
90 25.156858
91 25.149670
92 25.080188
93 24.985325
94 24.968503
95 24.962321
96 24.945824
97 24.937932
98 24.919495
99 24.917364
100 24.900963
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #27 of 47
0% 100%
|==| DONE
Top 120 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #27 of 47
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 9 0.123 0.239 0.008 +21.82 3.56 0 2 28.42/ 28.42
2 2 0.996 0.548 0.915 +21.81 3.81 9 2 29.56/ 29.56
3 1 0.020 0.571 0.057 +21.42 3.96 8 1 30.18/ 30.18
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.816576 2
2 21.808846 2
3 21.416861 1
$$
SET #17 of 32 TRIAL #28 of 47
-----------------------------
Search Euler = 145.6 2.6 255.2, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.122
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9057 (4.64)
Highest Score (Z-score): 31.9383 (4.32)
Lowest Score (Z-score): -9.22996 (-4.56)
Finding symmetry equivalents...
Done
918 unique interpolated peaks in FTF
Storing points...
Done
918 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.752 0.953 0.920 32.0421 4.34
2 0.751 0.952 0.920 32.0171 4.33
3 0.975 0.082 0.167 31.2203 4.16
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.042134
2 32.017117
3 31.220309
4 31.181083
5 30.882041
6 29.517400
7 29.504082
8 29.077200
9 28.926697
10 28.903386
11 28.244860
12 28.233455
13 28.110526
14 28.095276
15 27.993635
16 27.939256
17 27.854148
18 27.839896
19 27.753685
20 27.578750
21 27.365922
22 27.347400
23 27.333422
24 26.705248
25 26.669194
26 26.549875
27 26.535082
28 26.520002
29 26.516229
30 26.510230
31 26.505614
32 26.505515
33 26.469214
34 26.424149
35 26.414618
36 26.400536
37 26.392503
38 26.247387
39 26.164448
40 26.164121
41 26.055043
42 26.049107
43 26.047896
44 26.043058
45 26.042543
46 26.027118
47 25.970613
48 25.939166
49 25.930872
50 25.927053
51 25.922845
52 25.922245
53 25.921910
54 25.891808
55 25.878865
56 25.866534
57 25.858492
58 25.752548
59 25.732291
60 25.672684
61 25.639571
62 25.607151
63 25.587731
64 25.586995
65 25.580075
66 25.578746
67 25.577404
68 25.574269
69 25.564443
70 25.559195
71 25.549988
72 25.515558
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #28 of 47
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #28 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.751 0.952 0.920 +23.26 4.33 0 2 32.02/ 32.04
2 4 0.976 0.082 0.166 +23.09 4.15 7 3 31.18/ 31.22
3 6 0.238 0.564 0.151 +21.29 3.80 11 2 29.52/ 29.52
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.257219 2
2 23.094246 3
3 21.289291 2
$$
SET #17 of 32 TRIAL #29 of 47
-----------------------------
Search Euler = 26.1 163.2 267.1, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5985
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3717 (4.58)
Highest Score (Z-score): 32.2798 (4.35)
Lowest Score (Z-score): -6.9479 (-4.22)
Finding symmetry equivalents...
Done
955 unique interpolated peaks in FTF
Storing points...
Done
955 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.123 0.374 0.989 32.3811 4.37
2 0.122 0.373 0.989 32.3749 4.37
3 0.252 0.024 0.422 31.0876 4.09
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.381124
2 32.374902
3 31.087626
4 31.080599
5 30.490092
6 29.309982
7 29.307213
8 28.861421
9 28.828982
10 28.814007
11 28.395382
12 28.352022
13 28.066222
14 27.954393
15 27.715886
16 27.668218
17 27.628040
18 27.573384
19 27.558469
20 27.518148
21 27.434274
22 27.430413
23 27.399874
24 26.920057
25 26.919506
26 26.910562
27 26.897304
28 26.543687
29 26.494761
30 26.480686
31 26.411527
32 26.375948
33 26.370238
34 26.362233
35 26.360446
36 26.342296
37 26.329250
38 26.305397
39 26.246663
40 26.181211
41 26.173974
42 26.158319
43 26.091010
44 26.084004
45 26.042290
46 25.925877
47 25.906896
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #29 of 47
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #29 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.122 0.373 0.989 +24.30 4.37 0 2 32.37/ 32.38
2 4 0.251 0.024 0.422 +22.89 4.09 15 3 31.08/ 31.09
3 7 0.657 0.410 0.977 +20.52 3.70 10 2 29.31/ 29.31
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.299738 2
2 22.885787 3
3 20.521785 2
$$
SET #17 of 32 TRIAL #30 of 47
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3447
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.37 (4.80)
Highest Score (Z-score): 31.9822 (4.09)
Lowest Score (Z-score): -10.2118 (-4.71)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 94 sites over 67.5% of top
94 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.368 0.075 0.009 32.1438 4.12
2 0.814 0.452 0.428 31.5819 4.00
3 0.606 0.914 0.926 30.8233 3.85
#SITES = 94: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.143835
2 31.581933
3 30.823295
4 29.668283
5 29.639903
6 29.630485
7 29.619532
8 29.568800
9 29.301841
10 29.295430
11 29.225470
12 29.210918
13 29.128410
14 29.114761
15 29.064218
16 28.807845
17 28.553182
18 28.548673
19 28.534058
20 28.310216
21 28.296220
22 28.249860
23 28.036091
24 28.031237
25 28.017940
26 28.012757
27 27.799735
28 27.719973
29 27.701496
30 27.676080
31 27.416630
32 27.394304
33 27.394004
34 27.388784
35 27.367407
36 27.352982
37 27.339459
38 27.334459
39 27.323657
40 27.284665
41 27.266116
42 27.255780
43 27.233719
44 27.232981
45 27.172255
46 27.149614
47 27.122761
48 27.078015
49 27.051492
50 27.045321
51 27.023713
52 27.014640
53 27.005149
54 26.874711
55 26.871602
56 26.859679
57 26.857606
58 26.845758
59 26.827798
60 26.729733
61 26.712932
62 26.709224
63 26.681831
64 26.644759
65 26.581614
66 26.553897
67 26.523482
68 26.492366
69 26.379291
70 26.353131
71 26.335948
72 26.264671
73 26.256338
74 26.220168
75 26.170936
76 26.164264
77 26.094115
78 26.068792
79 26.064149
80 26.062957
81 26.056169
82 26.049064
83 26.026785
84 25.975693
85 25.925332
86 25.923004
87 25.910080
88 25.906136
89 25.869295
90 25.860946
91 25.845156
92 25.841214
93 25.805974
94 25.769686
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #30 of 47
0% 100%
|==| DONE
Top 94 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #30 of 47
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.814 0.452 0.428 +22.59 4.00 0 1 31.58/ 31.58
2 1 0.368 0.075 0.009 +21.99 4.12 12 1 32.14/ 32.14
3 4 0.418 0.192 0.608 +20.52 3.60 10 2 29.67/ 29.67
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.585843 1
2 21.988795 1
3 20.518295 2
$$
SET #17 of 32 TRIAL #31 of 47
-----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5671
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2502 (5.19)
Highest Score (Z-score): 31.5294 (3.90)
Lowest Score (Z-score): -11.9587 (-4.47)
Finding symmetry equivalents...
Done
924 unique interpolated peaks in FTF
Storing points...
Done
924 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 108 sites over 67.5% of top
108 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.332 0.092 0.137 31.7374 3.94
2 0.331 0.091 0.137 31.7150 3.94
3 0.821 0.413 0.027 31.4673 3.89
#SITES = 108: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.737383
2 31.715038
3 31.467328
4 31.110743
5 31.099747
6 31.015132
7 30.589914
8 30.570585
9 30.510324
10 29.896507
11 29.889076
12 29.732184
13 29.718430
14 29.423382
15 29.178711
16 29.139861
17 28.926243
18 28.707154
19 28.652207
20 28.534963
21 28.480239
22 28.429309
23 28.376746
24 28.367921
25 28.230486
26 27.993817
27 27.956545
28 27.794442
29 27.781974
30 27.645746
31 27.641443
32 27.399477
33 27.209722
34 27.202626
35 27.168112
36 27.048106
37 27.030469
38 27.002195
39 26.998637
40 26.985441
41 26.982976
42 26.953925
43 26.807210
44 26.797107
45 26.728532
46 26.722197
47 26.635973
48 26.609010
49 26.589055
50 26.531661
51 26.492557
52 26.460392
53 26.376439
54 26.357273
55 26.354724
56 26.326250
57 26.310009
58 26.306569
59 26.234151
60 26.220952
61 26.202851
62 26.197627
63 26.193707
64 26.182262
65 26.175193
66 26.164574
67 26.157921
68 26.156838
69 26.134073
70 26.114698
71 26.025720
72 26.023943
73 25.985285
74 25.946857
75 25.937842
76 25.893544
77 25.878928
78 25.794060
79 25.782018
80 25.779129
81 25.774286
82 25.751202
83 25.716348
84 25.698549
85 25.619898
86 25.595186
87 25.583209
88 25.547923
89 25.543245
90 25.512569
91 25.492047
92 25.454533
93 25.439542
94 25.432276
95 25.406381
96 25.396736
97 25.336361
98 25.322998
99 25.321836
100 25.315152
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #31 of 47
0% 100%
|==| DONE
Top 108 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #31 of 47
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.332 0.092 0.137 +22.02 3.94 0 2 31.74/ 31.74
2 6 0.311 0.549 0.260 +21.04 3.80 10 1 31.02/ 31.02
3 3 0.821 0.413 0.027 +20.40 3.89 10 1 31.47/ 31.47
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.016137 2
2 21.036241 1
3 20.395131 1
$$
SET #17 of 32 TRIAL #32 of 47
-----------------------------
Search Euler = 19.5 160.7 271.1, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9471
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7272 (4.39)
Highest Score (Z-score): 30.588 (4.07)
Lowest Score (Z-score): -5.9658 (-4.25)
Finding symmetry equivalents...
Done
990 unique interpolated peaks in FTF
Storing points...
Done
990 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.654 0.571 0.945 30.6517 4.08
2 0.890 0.473 0.009 29.7885 3.88
3 0.889 0.473 0.009 29.7878 3.88
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.651706
2 29.788467
3 29.787806
4 29.775437
5 29.764831
6 29.745526
7 29.717207
8 29.696677
9 29.288497
10 29.254350
11 29.228431
12 28.746825
13 28.630830
14 28.425185
15 28.424845
16 28.408267
17 28.171370
18 27.765724
19 27.741629
20 27.613519
21 27.592862
22 27.546722
23 27.537117
24 27.286823
25 27.187538
26 27.146369
27 27.136441
28 27.122319
29 27.109836
30 26.871175
31 26.856107
32 26.824407
33 26.822121
34 26.805978
35 26.800299
36 26.783964
37 26.751912
38 26.692175
39 26.691515
40 26.690128
41 26.642087
42 26.578316
43 26.540816
44 26.483086
45 26.352225
46 26.340729
47 26.337977
48 26.245749
49 26.216301
50 26.146505
51 26.020824
52 25.958386
53 25.931157
54 25.911571
55 25.816953
56 25.770857
57 25.769447
58 25.672430
59 25.654301
60 25.538846
61 25.537012
62 25.526643
63 25.492608
64 25.487086
65 25.472932
66 25.447293
67 25.407129
68 25.369037
69 25.353497
70 25.301025
71 25.285535
72 25.165379
73 25.163214
74 25.134895
75 25.127013
76 25.126037
77 25.054477
78 25.051159
79 25.042107
80 25.019542
81 24.958624
82 24.931407
83 24.923917
84 24.877439
85 24.876229
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #32 of 47
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #32 of 47
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.666 0.241 0.990 +21.64 3.87 0 4 29.72/ 29.76
2 2 0.890 0.473 0.009 +21.49 3.88 5 3 29.79/ 29.79
3 1 0.654 0.571 0.945 +21.47 4.08 7 1 30.65/ 30.65
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.643042 4
2 21.486021 3
3 21.469353 1
$$
SET #17 of 32 TRIAL #33 of 47
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4924
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7331 (5.23)
Highest Score (Z-score): 33.0493 (4.27)
Lowest Score (Z-score): -10.8153 (-4.12)
Finding symmetry equivalents...
Done
855 unique interpolated peaks in FTF
Storing points...
Done
855 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.502 0.918 0.946 33.1330 4.28
2 0.983 0.433 0.958 32.9891 4.26
3 0.991 0.445 0.965 32.1607 4.10
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.133031
2 32.989059
3 32.160707
4 31.698787
5 31.693351
6 31.529021
7 30.888699
8 30.765283
9 30.624222
10 29.825636
11 29.816204
12 29.807428
13 29.608730
14 29.331301
15 29.225934
16 29.202800
17 29.161758
18 29.151623
19 29.057502
20 28.886997
21 28.853540
22 28.650571
23 28.598809
24 28.595320
25 28.586237
26 28.265794
27 28.192022
28 28.175422
29 28.136713
30 28.085492
31 28.041480
32 27.899563
33 27.894227
34 27.880535
35 27.871226
36 27.668077
37 27.502798
38 27.492720
39 27.352363
40 27.243402
41 27.239473
42 27.197264
43 27.158175
44 27.146782
45 27.138366
46 27.085205
47 26.972564
48 26.607700
49 26.573891
50 26.545379
51 26.488764
52 26.462157
53 26.425435
54 26.417205
55 26.412535
56 26.372013
57 26.365370
58 26.234000
59 26.226449
60 26.187801
61 26.183462
62 26.174728
63 26.156849
64 26.136890
65 26.113744
66 26.102291
67 26.012182
68 26.010045
69 26.006063
70 26.002537
71 25.974749
72 25.952275
73 25.911156
74 25.871723
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #33 of 47
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #33 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.569 0.285 0.020 +21.61 4.01 0 2 31.69/ 31.70
2 2 0.983 0.433 0.958 +21.51 4.26 8 2 32.99/ 32.99
3 1 0.502 0.918 0.946 +21.43 4.28 7 1 33.13/ 33.13
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.607690 2
2 21.511663 2
3 21.428374 1
$$
SET #17 of 32 TRIAL #34 of 47
-----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6697
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5097 (4.62)
Highest Score (Z-score): 30.2241 (3.84)
Lowest Score (Z-score): -6.35838 (-4.09)
Finding symmetry equivalents...
Done
1035 unique interpolated peaks in FTF
Storing points...
Done
1035 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 135 sites over 67.5% of top
135 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.336 0.607 0.950 30.3169 3.86
2 0.336 0.614 0.959 30.0659 3.80
3 0.394 0.778 0.886 29.4739 3.67
#SITES = 135: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.316859
2 30.065937
3 29.473936
4 29.470272
5 29.416155
6 29.374548
7 29.344111
8 29.144336
9 28.966325
10 28.960191
11 28.935817
12 28.904740
13 28.798097
14 28.764462
15 28.649328
16 28.633486
17 28.596613
18 28.568427
19 28.534554
20 28.534433
21 28.426288
22 28.413725
23 28.379454
24 28.369874
25 28.192808
26 28.103257
27 28.019669
28 28.017431
29 27.983535
30 27.806801
31 27.560504
32 27.534753
33 27.494646
34 27.473519
35 27.469554
36 27.366028
37 27.352475
38 27.228516
39 27.208867
40 27.208162
41 27.198904
42 27.132406
43 27.125003
44 26.984438
45 26.977519
46 26.892338
47 26.889147
48 26.860427
49 26.858741
50 26.842695
51 26.813397
52 26.565902
53 26.414657
54 26.414225
55 26.411584
56 26.381559
57 26.381549
58 26.364437
59 26.319056
60 26.230247
61 26.223623
62 26.214996
63 26.181275
64 26.177889
65 26.117962
66 26.106881
67 25.999472
68 25.966717
69 25.928161
70 25.918567
71 25.908481
72 25.897935
73 25.875799
74 25.782689
75 25.706691
76 25.698922
77 25.661582
78 25.562798
79 25.544555
80 25.490657
81 25.489258
82 25.469155
83 25.452680
84 25.447563
85 25.317714
86 25.301269
87 25.289585
88 25.289532
89 25.283925
90 25.252496
91 25.249544
92 25.225017
93 25.165238
94 25.142195
95 25.139498
96 25.120247
97 25.106578
98 25.102655
99 25.084776
100 25.077626
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #34 of 47
0% 100%
|==| DONE
Top 135 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #34 of 47
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 74 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.336 0.614 0.959 +22.50 3.80 0 2 30.07/ 30.32
2 7 0.680 0.241 0.000 +21.56 3.65 11 2 29.34/ 29.42
3 6 0.673 0.987 0.989 +20.82 3.65 7 1 29.37/ 29.37
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.498856 2
2 21.555171 2
3 20.815329 1
$$
SET #17 of 32 TRIAL #35 of 47
-----------------------------
Search Euler = 270.3 80.5 307.3, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5712
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7937 (4.77)
Highest Score (Z-score): 32.7356 (4.39)
Lowest Score (Z-score): -8.43454 (-4.24)
Finding symmetry equivalents...
Done
982 unique interpolated peaks in FTF
Storing points...
Done
982 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.052 0.516 0.956 32.7854 4.40
2 0.168 0.875 0.850 31.7508 4.18
3 0.648 0.607 0.840 31.4587 4.12
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.785448
2 31.750816
3 31.458724
4 31.405156
5 31.025340
6 29.834298
7 29.647531
8 28.997895
9 28.981310
10 28.940212
11 28.804472
12 28.445122
13 28.233487
14 28.221478
15 28.137372
16 28.131640
17 28.119484
18 27.994822
19 27.897253
20 27.858541
21 27.858478
22 27.774203
23 27.623187
24 27.622970
25 27.556625
26 27.542300
27 27.512128
28 27.477383
29 27.420347
30 27.253629
31 27.205639
32 27.184897
33 27.022539
34 26.976637
35 26.765645
36 26.746699
37 26.731777
38 26.731507
39 26.725901
40 26.559781
41 26.554337
42 26.545225
43 26.461997
44 26.446172
45 26.442339
46 26.306140
47 26.265504
48 26.249144
49 26.229618
50 26.166170
51 26.003343
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #35 of 47
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #35 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.052 0.516 0.956 +23.57 4.40 0 1 32.79/ 32.79
2 2 0.168 0.875 0.850 +22.82 4.18 8 2 31.75/ 31.75
3 3 0.648 0.607 0.840 +21.92 4.12 10 2 31.46/ 31.46
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.573776 1
2 22.822322 2
3 21.917968 2
$$
SET #17 of 32 TRIAL #36 of 47
-----------------------------
Search Euler = 60.4 114.7 331.2, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1312
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5311 (4.70)
Highest Score (Z-score): 33.7677 (4.73)
Lowest Score (Z-score): -6.49454 (-3.84)
Finding symmetry equivalents...
Done
853 unique interpolated peaks in FTF
Storing points...
Done
853 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.034 0.959 0.337 33.8290 4.75
2 0.033 0.958 0.336 33.8013 4.74
3 0.408 0.507 0.177 31.8603 4.33
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.829011
2 33.801327
3 31.860260
4 31.856278
5 31.817822
6 30.083414
7 30.061962
8 30.023819
9 29.994797
10 29.858548
11 29.543798
12 28.720246
13 28.413458
14 28.277402
15 28.230955
16 27.963437
17 27.935719
18 27.839674
19 27.839092
20 27.348869
21 27.338077
22 27.257867
23 27.142905
24 26.997522
25 26.962915
26 26.932718
27 26.767698
28 26.733726
29 26.676425
30 26.628623
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #36 of 47
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #36 of 47
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.034 0.959 0.337 +23.33 4.75 0 2 33.83/ 33.83
2 5 0.408 0.507 0.178 +22.87 4.32 11 3 31.82/ 31.86
3 8 0.720 0.961 0.954 +21.29 3.94 12 4 30.02/ 30.02
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.327300 2
2 22.865428 3
3 21.286704 4
$$
SET #17 of 32 TRIAL #37 of 47
-----------------------------
Search Euler = 79.3 112.8 319.8, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5429
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3174 (4.43)
Highest Score (Z-score): 30.0819 (4.01)
Lowest Score (Z-score): -7.58139 (-4.49)
Finding symmetry equivalents...
Done
937 unique interpolated peaks in FTF
Storing points...
Done
937 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 98 sites over 67.5% of top
98 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.612 0.898 0.798 30.1916 4.04
2 0.612 0.899 0.799 30.1827 4.03
3 0.070 0.903 0.026 29.5245 3.88
#SITES = 98: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.191587
2 30.182694
3 29.524453
4 28.854255
5 28.828170
6 28.238934
7 27.990756
8 27.734976
9 27.724692
10 27.575486
11 27.499537
12 27.481877
13 27.399992
14 27.359810
15 27.334621
16 27.314160
17 27.312705
18 27.114216
19 27.105735
20 27.102618
21 26.971265
22 26.962329
23 26.921356
24 26.901083
25 26.893392
26 26.889331
27 26.854702
28 26.848048
29 26.553417
30 26.548470
31 26.545271
32 26.533624
33 26.509252
34 26.471812
35 26.468244
36 26.397190
37 26.341160
38 26.307301
39 26.277377
40 26.065937
41 26.021388
42 26.003921
43 26.002823
44 25.973807
45 25.967025
46 25.959677
47 25.957374
48 25.929121
49 25.875803
50 25.852486
51 25.702895
52 25.693010
53 25.672878
54 25.667390
55 25.657518
56 25.653859
57 25.603089
58 25.585681
59 25.530973
60 25.512455
61 25.510834
62 25.490684
63 25.446309
64 25.388889
65 25.387816
66 25.378695
67 25.375704
68 25.312237
69 25.227355
70 25.208982
71 25.201480
72 25.201348
73 25.195559
74 25.114061
75 25.044493
76 25.021825
77 25.019586
78 25.016380
79 24.997980
80 24.971883
81 24.966267
82 24.946520
83 24.919538
84 24.831132
85 24.793710
86 24.788615
87 24.787668
88 24.784253
89 24.736848
90 24.729607
91 24.682898
92 24.681315
93 24.681269
94 24.598949
95 24.569971
96 24.465309
97 24.420905
98 24.395971
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #37 of 47
0% 100%
|==| DONE
Top 98 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #37 of 47
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.612 0.898 0.798 +22.28 4.04 0 2 30.19/ 30.19
2 3 0.070 0.903 0.026 +21.32 3.88 11 1 29.52/ 29.52
3 5 0.080 0.075 0.390 +20.63 3.73 15 2 28.83/ 28.85
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.280321 2
2 21.320840 1
3 20.634306 2
$$
SET #17 of 32 TRIAL #38 of 47
-----------------------------
Search Euler = 61.3 109.5 332.1, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.248
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3438 (4.71)
Highest Score (Z-score): 33.6946 (4.75)
Lowest Score (Z-score): -6.61884 (-3.81)
Finding symmetry equivalents...
Done
861 unique interpolated peaks in FTF
Storing points...
Done
861 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.041 0.961 0.339 33.7196 4.75
2 0.519 0.972 0.359 30.9112 4.16
3 0.723 0.964 0.957 30.6578 4.10
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.719605
2 30.911223
3 30.657813
4 30.648354
5 30.286697
6 30.282931
7 29.772407
8 29.629111
9 29.617269
10 29.301199
11 29.257238
12 29.177148
13 28.609901
14 28.599499
15 28.588024
16 28.587848
17 28.119332
18 27.454164
19 27.435106
20 27.383629
21 27.374601
22 27.362100
23 27.360023
24 27.350188
25 27.125367
26 27.109771
27 27.044521
28 27.014379
29 27.013373
30 26.940174
31 26.786957
32 26.719890
33 26.487883
34 26.480152
35 26.477334
36 26.460626
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #38 of 47
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #38 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.041 0.961 0.339 +23.01 4.75 0 1 33.72/ 33.72
2 3 0.723 0.964 0.957 +22.04 4.10 12 3 30.66/ 30.66
3 2 0.519 0.972 0.359 +21.57 4.16 10 1 30.91/ 30.91
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.014809 1
2 22.040429 3
3 21.565851 1
$$
SET #17 of 32 TRIAL #39 of 47
-----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8869
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2312 (4.94)
Highest Score (Z-score): 30.5443 (3.91)
Lowest Score (Z-score): -8.03951 (-3.90)
Finding symmetry equivalents...
Done
1031 unique interpolated peaks in FTF
Storing points...
Done
1031 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 141 sites over 67.5% of top
141 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.906 0.722 0.853 30.6104 3.92
2 0.907 0.722 0.853 30.5787 3.91
3 0.708 0.571 0.964 30.4510 3.89
#SITES = 141: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.610421
2 30.578671
3 30.450975
4 30.240154
5 30.165140
6 29.813698
7 29.694950
8 29.652600
9 29.497214
10 29.492973
11 29.485452
12 29.186543
13 29.183945
14 29.021282
15 28.960079
16 28.719944
17 28.716363
18 28.693022
19 28.553531
20 28.289141
21 28.249178
22 28.202220
23 28.016398
24 27.903846
25 27.587060
26 27.311796
27 27.161505
28 27.129346
29 27.012550
30 26.969091
31 26.963854
32 26.915839
33 26.786083
34 26.728649
35 26.674740
36 26.659605
37 26.589216
38 26.571813
39 26.566876
40 26.462472
41 26.389815
42 26.330104
43 26.324661
44 26.287190
45 26.231584
46 26.203082
47 26.196198
48 26.087258
49 26.086325
50 26.077896
51 26.067814
52 26.016760
53 26.011013
54 26.008941
55 25.961871
56 25.956330
57 25.936421
58 25.883494
59 25.867408
60 25.821475
61 25.819360
62 25.786968
63 25.784512
64 25.770661
65 25.736150
66 25.711031
67 25.702863
68 25.668488
69 25.662425
70 25.656223
71 25.649629
72 25.641807
73 25.620261
74 25.607154
75 25.596286
76 25.577766
77 25.506990
78 25.451520
79 25.433059
80 25.391435
81 25.354111
82 25.343374
83 25.325356
84 25.248896
85 25.218263
86 25.206074
87 25.197932
88 25.132752
89 25.122198
90 25.056157
91 25.050607
92 25.045870
93 25.040325
94 25.036523
95 25.028400
96 25.020532
97 25.018664
98 25.015396
99 25.011626
100 24.958412
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #39 of 47
0% 100%
|==| DONE
Top 141 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #39 of 47
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 64 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.907 0.722 0.853 +20.92 3.91 0 3 30.58/ 30.61
2 3 0.708 0.571 0.964 +20.68 3.89 5 1 30.45/ 30.45
3 8 0.382 0.002 0.564 +20.48 3.73 13 2 29.65/ 29.65
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.916066 3
2 20.678810 1
3 20.479754 2
$$
SET #17 of 32 TRIAL #40 of 47
-----------------------------
Search Euler = 55.6 115.3 332.2, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8916
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8176 (4.77)
Highest Score (Z-score): 31.1003 (4.26)
Lowest Score (Z-score): -7.03978 (-3.75)
Finding symmetry equivalents...
Done
805 unique interpolated peaks in FTF
Storing points...
Done
805 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.025 0.947 0.338 31.1452 4.27
2 0.435 0.840 0.937 30.8858 4.21
3 0.435 0.840 0.937 30.8820 4.21
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.145203
2 30.885769
3 30.882028
4 30.201565
5 29.169241
6 28.863584
7 28.629940
8 28.544314
9 28.249145
10 28.059791
11 27.749102
12 27.534550
13 27.200690
14 26.976982
15 26.971522
16 26.969486
17 26.868196
18 26.863522
19 26.837202
20 26.799875
21 26.573925
22 26.363806
23 26.284408
24 26.214868
25 26.185589
26 26.183546
27 26.181330
28 25.993282
29 25.772161
30 25.756582
31 25.692362
32 25.689137
33 25.664246
34 25.657572
35 25.559061
36 25.388070
37 25.376357
38 25.330312
39 25.229767
40 25.130392
41 25.081370
42 25.046499
43 24.980783
44 24.959045
45 24.942838
46 24.931623
47 24.870841
48 24.853505
49 24.830586
50 24.813982
51 24.811480
52 24.798390
53 24.782203
54 24.781096
55 24.778092
56 24.748751
57 24.713888
58 24.688811
59 24.686998
60 24.672472
61 24.612993
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #40 of 47
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #40 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.435 0.840 0.937 +21.98 4.21 0 2 30.88/ 30.89
2 4 0.399 0.499 0.180 +21.47 4.07 11 1 30.20/ 30.20
3 1 0.025 0.947 0.338 +21.06 4.27 15 1 31.15/ 31.15
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.983256 2
2 21.474251 1
3 21.063329 1
$$
SET #17 of 32 TRIAL #41 of 47
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8162
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2622 (4.64)
Highest Score (Z-score): 30.2169 (3.87)
Lowest Score (Z-score): -6.78732 (-4.10)
Finding symmetry equivalents...
Done
984 unique interpolated peaks in FTF
Storing points...
Done
984 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 122 sites over 67.5% of top
122 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.335 0.607 0.939 30.2721 3.88
2 0.909 0.318 0.037 30.0060 3.82
3 0.906 0.693 0.829 29.8451 3.79
#SITES = 122: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.272143
2 30.006014
3 29.845096
4 29.712937
5 29.530589
6 29.403201
7 28.719263
8 28.464492
9 28.433579
10 28.356974
11 28.043731
12 27.907851
13 27.907152
14 27.894588
15 27.862698
16 27.780636
17 27.724830
18 27.472178
19 27.445772
20 27.440236
21 27.314051
22 27.313401
23 27.305223
24 27.284476
25 27.200059
26 27.032500
27 26.939604
28 26.927082
29 26.901438
30 26.792859
31 26.787522
32 26.777843
33 26.760320
34 26.715280
35 26.679743
36 26.664085
37 26.615048
38 26.601989
39 26.556534
40 26.545976
41 26.541942
42 26.515058
43 26.483443
44 26.277485
45 26.260118
46 26.233337
47 26.198725
48 26.106128
49 26.096150
50 26.012868
51 26.010665
52 26.009542
53 26.008469
54 25.985166
55 25.961042
56 25.927356
57 25.923664
58 25.885660
59 25.882985
60 25.861417
61 25.849412
62 25.840988
63 25.830821
64 25.829207
65 25.774889
66 25.766422
67 25.696440
68 25.695403
69 25.669967
70 25.603558
71 25.586216
72 25.584160
73 25.575015
74 25.572763
75 25.569807
76 25.523796
77 25.506044
78 25.496535
79 25.490669
80 25.488845
81 25.371684
82 25.368868
83 25.361873
84 25.334409
85 25.268013
86 25.234783
87 25.225981
88 25.224382
89 25.216684
90 25.216127
91 25.176908
92 25.175250
93 25.152719
94 25.151067
95 25.144080
96 25.142596
97 25.135668
98 25.104180
99 25.058435
100 25.037241
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #41 of 47
0% 100%
|==| DONE
Top 122 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #41 of 47
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 64 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.335 0.607 0.939 +21.91 3.88 0 1 30.27/ 30.27
2 11 0.678 0.245 0.001 +20.28 3.40 11 1 28.04/ 28.04
3 3 0.906 0.693 0.829 +20.20 3.79 10 2 29.85/ 29.85
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.914042 1
2 20.276673 1
3 20.201220 2
$$
SET #17 of 32 TRIAL #42 of 47
-----------------------------
Search Euler = 8.6 159.9 256.0, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2515
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0171 (4.42)
Highest Score (Z-score): 30.1285 (4.10)
Lowest Score (Z-score): -6.55588 (-4.20)
Finding symmetry equivalents...
Done
870 unique interpolated peaks in FTF
Storing points...
Done
870 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.308 0.045 0.427 30.1654 4.10
2 0.665 0.578 0.938 29.8821 4.04
3 0.056 0.024 0.429 29.0835 3.86
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.165433
2 29.882114
3 29.083521
4 28.595958
5 28.585048
6 27.812131
7 27.768122
8 27.549582
9 27.340102
10 27.044489
11 26.976058
12 26.967100
13 26.698786
14 26.540781
15 26.505112
16 26.455491
17 26.377646
18 26.258518
19 26.051425
20 25.972439
21 25.956692
22 25.907090
23 25.865395
24 25.836817
25 25.793390
26 25.730835
27 25.701478
28 25.644345
29 25.638907
30 25.600654
31 25.600241
32 25.550164
33 25.497934
34 25.494577
35 25.460690
36 25.425696
37 25.398929
38 25.389548
39 25.181141
40 25.176156
41 25.148385
42 25.147868
43 25.147736
44 25.077728
45 24.997560
46 24.988617
47 24.952979
48 24.888196
49 24.846250
50 24.810859
51 24.804817
52 24.791058
53 24.609275
54 24.422524
55 24.412002
56 24.373744
57 24.364230
58 24.351145
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #42 of 47
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #42 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.308 0.045 0.427 +21.84 4.10 0 1 30.17/ 30.17
2 4 0.112 0.360 0.993 +20.82 3.75 15 2 28.60/ 28.60
3 8 0.935 0.872 0.342 +20.67 3.51 7 1 27.55/ 27.55
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.839038 1
2 20.823421 2
3 20.669926 1
$$
SET #17 of 32 TRIAL #43 of 47
-----------------------------
Search Euler = 82.8 32.2 142.7, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3377
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9965 (4.88)
Highest Score (Z-score): 32.7376 (4.45)
Lowest Score (Z-score): -11.2989 (-4.57)
Finding symmetry equivalents...
Done
924 unique interpolated peaks in FTF
Storing points...
Done
924 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.874 0.481 0.031 32.8572 4.48
2 0.874 0.480 0.031 32.8524 4.48
3 0.361 0.155 0.873 32.4162 4.39
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.857214
2 32.852435
3 32.416245
4 32.387241
5 31.387653
6 31.032850
7 30.964832
8 30.878806
9 30.854417
10 30.728458
11 30.417131
12 29.708684
13 29.684373
14 29.188990
15 29.186203
16 29.117376
17 28.859577
18 28.134056
19 27.988711
20 27.962661
21 27.931395
22 27.691044
23 27.080632
24 27.045660
25 27.008706
26 26.997310
27 26.764735
28 26.741371
29 26.679020
30 26.411601
31 26.339479
32 26.311381
33 26.259411
34 26.258168
35 26.248729
36 26.206967
37 26.182060
38 26.132448
39 26.092407
40 26.069909
41 26.035089
42 25.974104
43 25.919187
44 25.784155
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #43 of 47
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #43 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.361 0.155 0.873 +23.37 4.39 0 2 32.42/ 32.42
2 2 0.874 0.480 0.031 +22.27 4.48 9 2 32.85/ 32.86
3 6 0.917 0.014 0.929 +22.10 4.10 9 2 31.03/ 31.03
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.372110 2
2 22.265849 2
3 22.095709 2
$$
SET #17 of 32 TRIAL #44 of 47
-----------------------------
Search Euler = 272.4 115.1 146.5, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1825
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.3547 (5.20)
Highest Score (Z-score): 32.285 (4.22)
Lowest Score (Z-score): -9.73238 (-3.86)
Finding symmetry equivalents...
Done
873 unique interpolated peaks in FTF
Storing points...
Done
873 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 48 sites over 67.5% of top
48 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.336 0.094 0.140 32.5238 4.26
2 0.330 0.083 0.136 32.1590 4.19
3 0.527 0.852 0.814 31.0272 3.98
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.523796
2 32.159016
3 31.027169
4 29.194957
5 28.595915
6 28.576790
7 28.239754
8 28.234063
9 28.190120
10 28.143018
11 28.079633
12 28.055743
13 28.054354
14 27.991851
15 27.943164
16 27.922574
17 27.855726
18 27.835952
19 27.686316
20 27.668442
21 27.636290
22 27.563898
23 27.150500
24 27.134869
25 27.029948
26 26.898131
27 26.888349
28 26.867901
29 26.850764
30 26.720018
31 26.714979
32 26.695666
33 26.081647
34 26.059397
35 26.025526
36 25.935410
37 25.854237
38 25.822451
39 25.726037
40 25.671922
41 25.671416
42 25.599800
43 25.595246
44 25.594984
45 25.594166
46 25.505644
47 25.393290
48 25.393126
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #44 of 47
0% 100%
|==| DONE
Top 48 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #44 of 47
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.336 0.094 0.140 +23.07 4.26 0 2 32.52/ 32.52
2 3 0.527 0.852 0.814 +20.61 3.98 11 1 31.03/ 31.03
3 4 0.594 0.759 0.920 +19.20 3.62 12 2 29.19/ 29.19
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.073730 2
2 20.605369 1
3 19.201307 2
$$
SET #17 of 32 TRIAL #45 of 47
-----------------------------
Search Euler = 64.5 167.6 301.8, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6395
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9032 (4.58)
Highest Score (Z-score): 30.1753 (3.99)
Lowest Score (Z-score): -6.98061 (-4.13)
Finding symmetry equivalents...
Done
1045 unique interpolated peaks in FTF
Storing points...
Done
1045 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 103 sites over 67.5% of top
103 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.343 0.616 0.959 30.3164 4.02
2 0.343 0.616 0.960 30.3058 4.02
3 0.678 0.994 0.995 28.7477 3.68
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.316417
2 30.305845
3 28.747731
4 28.725062
5 28.596536
6 28.588900
7 28.490521
8 28.454501
9 28.038812
10 28.031175
11 27.840684
12 27.782238
13 27.666162
14 27.624387
15 27.547286
16 27.417690
17 27.405997
18 27.385865
19 27.208635
20 27.186809
21 27.061138
22 26.976607
23 26.917044
24 26.908585
25 26.889227
26 26.875973
27 26.860613
28 26.679784
29 26.618777
30 26.476947
31 26.285961
32 26.270500
33 26.264992
34 26.260745
35 26.222904
36 26.178538
37 26.162028
38 26.148559
39 26.051066
40 26.024572
41 26.003883
42 25.868257
43 25.852412
44 25.846848
45 25.810336
46 25.792562
47 25.776169
48 25.768609
49 25.690382
50 25.684433
51 25.683399
52 25.674430
53 25.666535
54 25.640800
55 25.636041
56 25.609706
57 25.598871
58 25.580648
59 25.540710
60 25.508243
61 25.466179
62 25.457755
63 25.425055
64 25.424766
65 25.404203
66 25.393855
67 25.352154
68 25.337366
69 25.314699
70 25.248406
71 25.179471
72 25.155425
73 25.148111
74 25.077290
75 24.988766
76 24.931205
77 24.919792
78 24.900292
79 24.897266
80 24.826643
81 24.809808
82 24.762722
83 24.741443
84 24.722357
85 24.658084
86 24.618385
87 24.553283
88 24.543391
89 24.526421
90 24.525754
91 24.523439
92 24.518759
93 24.516364
94 24.508133
95 24.495095
96 24.492764
97 24.432385
98 24.413030
99 24.409751
100 24.406440
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #45 of 47
0% 100%
|==| DONE
Top 103 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #45 of 47
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.343 0.616 0.959 +22.91 4.02 0 2 30.32/ 30.32
2 7 0.594 0.242 0.554 +20.10 3.62 15 2 28.49/ 28.49
3 4 0.678 0.993 0.995 +19.91 3.68 7 2 28.73/ 28.75
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.910691 2
2 20.101817 2
3 19.914373 2
$$
SET #17 of 32 TRIAL #46 of 47
-----------------------------
Search Euler = 164.1 177.3 30.7, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.884
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1264 (4.77)
Highest Score (Z-score): 31.1645 (4.20)
Lowest Score (Z-score): -7.00945 (-3.80)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.647 0.979 0.979 31.2020 4.21
2 0.696 0.625 0.072 30.1104 3.98
3 0.903 0.700 0.813 29.1902 3.78
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.202024
2 30.110382
3 29.190154
4 28.820095
5 28.376888
6 28.283870
7 28.012582
8 27.794445
9 27.460104
10 27.433799
11 27.409392
12 27.391437
13 27.362602
14 27.348308
15 27.264400
16 27.239889
17 27.152172
18 27.117570
19 27.104028
20 27.077993
21 27.043907
22 27.033899
23 26.912798
24 26.910795
25 26.651081
26 26.552574
27 26.339920
28 26.332975
29 26.285276
30 26.252523
31 26.229669
32 26.189493
33 26.177082
34 25.773227
35 25.748791
36 25.735703
37 25.716557
38 25.713226
39 25.617129
40 25.608294
41 25.595619
42 25.570574
43 25.538240
44 25.497833
45 25.461940
46 25.431957
47 25.430036
48 25.417269
49 25.372231
50 25.327376
51 25.255214
52 25.242900
53 25.232960
54 25.153847
55 25.005508
56 24.992896
57 24.967337
58 24.937293
59 24.882511
60 24.849457
61 24.847299
62 24.841971
63 24.827604
64 24.803962
65 24.707541
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #46 of 47
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #46 of 47
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.647 0.979 0.979 +22.31 4.21 0 1 31.20/ 31.20
2 4 0.329 0.613 0.929 +20.71 3.71 7 1 28.82/ 28.82
3 2 0.696 0.625 0.072 +20.60 3.98 9 1 30.11/ 30.11
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.314458 1
2 20.708434 1
3 20.604967 1
$$
SET #17 of 32 TRIAL #47 of 47
-----------------------------
Search Euler = 243.2 12.3 169.2, Ensemble = autoMR
ANNOTATION: RFZ=3.1 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 80.1 70.8 331.0 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.56732
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.092
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5691 (4.53)
Highest Score (Z-score): 31.8258 (4.48)
Lowest Score (Z-score): -7.74497 (-4.27)
Finding symmetry equivalents...
Done
1051 unique interpolated peaks in FTF
Storing points...
Done
1051 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.207 0.974 0.541 31.9327 4.50
2 0.206 0.973 0.541 31.8914 4.49
3 0.252 0.557 0.142 30.0604 4.09
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.932680
2 31.891384
3 30.060414
4 29.660428
5 29.312524
6 29.254492
7 29.229657
8 28.921415
9 28.911474
10 28.885908
11 28.868073
12 27.813628
13 27.763510
14 27.479384
15 27.421773
16 27.268634
17 27.209998
18 27.176826
19 26.934806
20 26.816480
21 26.615614
22 26.588790
23 26.426572
24 26.394333
25 26.356715
26 26.356686
27 26.344401
28 26.220664
29 26.198301
30 26.165393
31 26.145989
32 25.936314
33 25.909747
34 25.882058
35 25.868577
36 25.771414
37 25.769948
38 25.757067
39 25.755876
40 25.741815
41 25.678135
42 25.676995
43 25.660839
44 25.658596
45 25.600429
46 25.581032
47 25.571793
48 25.536480
49 25.502693
50 25.482294
51 25.463171
52 25.446264
53 25.379082
54 25.324508
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #17 of 32 TRIAL #47 of 47
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #17 of 32 TRIAL #47 of 47
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.206 0.973 0.541 +23.23 4.49 0 2 31.89/ 31.93
2 3 0.252 0.557 0.142 +22.55 4.09 13 1 30.06/ 30.06
3 4 0.038 0.117 0.627 +21.47 4.00 6 2 29.66/ 29.66
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.234080 2
2 22.547398 1
3 21.468381 2
$$
------------------------------
TRANSLATION FUNCTION #18 OF 32
------------------------------
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Set #18: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
This TF set has 41 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 91.9 110.2 136.6 autoMR
3 269.9 71.6 319.6 autoMR
4 267.4 74.6 315.5 autoMR
5 291.4 10.5 120.2 autoMR
6 90.9 107.3 140.7 autoMR
7 268.2 66.7 321.1 autoMR
8 272.3 15.5 138.8 autoMR
9 92.7 113.1 132.4 autoMR
10 302.0 5.3 110.4 autoMR
11 272.3 113.4 140.5 autoMR
12 89.9 104.7 127.6 autoMR
13 100.4 66.8 131.8 autoMR
14 90.8 117.9 142.8 autoMR
15 327.3 8.7 82.4 autoMR
16 260.8 111.9 318.6 autoMR
17 276.4 74.1 138.1 autoMR
18 89.0 67.2 321.7 autoMR
19 319.7 14.8 102.0 autoMR
20 279.0 80.1 138.1 autoMR
21 276.4 112.6 149.9 autoMR
22 281.6 71.1 134.1 autoMR
23 87.3 80.5 137.5 autoMR
24 202.1 172.1 256.5 autoMR
25 260.4 71.5 327.7 autoMR
26 273.2 82.4 310.1 autoMR
27 345.0 2.4 63.7 autoMR
28 91.7 61.9 322.9 autoMR
29 199.7 172.7 248.8 autoMR
30 273.0 114.5 130.3 autoMR
31 93.9 112.4 150.1 autoMR
32 92.0 111.9 125.5 autoMR
33 192.8 2.4 46.8 autoMR
34 93.9 69.4 316.4 autoMR
35 39.9 162.7 285.0 autoMR
36 214.8 8.0 25.9 autoMR
37 259.3 118.9 320.0 autoMR
38 276.0 66.7 131.9 autoMR
39 263.6 21.1 147.0 autoMR
40 44.3 163.9 284.2 autoMR
41 303.2 17.1 120.3 autoMR
SET #18 of 32 TRIAL #1 of 41
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1615
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.7903 (4.69)
Highest Score (Z-score): 35.9734 (4.31)
Lowest Score (Z-score): -3.57677 (-4.13)
Finding symmetry equivalents...
Done
962 unique interpolated peaks in FTF
Storing points...
Done
962 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.738 0.416 0.966 36.1830 4.35
2 0.285 0.994 0.003 34.3025 3.95
3 0.505 0.923 0.969 33.3132 3.74
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.182991
2 34.302495
3 33.313181
4 32.954830
5 32.912127
6 32.438038
7 32.383203
8 32.353572
9 32.284129
10 32.257907
11 32.017324
12 32.011202
13 31.912658
14 31.755302
15 31.729867
16 31.698721
17 31.676938
18 31.523638
19 31.377852
20 31.352385
21 31.147487
22 31.115272
23 31.106909
24 30.968738
25 30.940389
26 30.888566
27 30.851142
28 30.823697
29 30.804512
30 30.701037
31 30.692097
32 30.666935
33 30.604402
34 30.533866
35 30.525082
36 30.506956
37 30.451769
38 30.441826
39 30.377888
40 30.352245
41 30.309865
42 30.292293
43 30.256404
44 30.207342
45 30.035570
46 29.981031
47 29.978935
48 29.935532
49 29.859249
50 29.849712
51 29.804866
52 29.795904
53 29.764423
54 29.748223
55 29.710803
56 29.653855
57 29.639148
58 29.588037
59 29.565583
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #1 of 41
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #1 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.738 0.416 0.966 +25.50 4.35 0 1 36.18/ 36.18
2 2 0.285 0.994 0.003 +24.55 3.95 10 1 34.30/ 34.30
3 5 0.943 0.617 0.970 +23.74 3.65 4 1 32.91/ 32.91
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.497550 1
2 24.546536 1
3 23.738518 1
$$
SET #18 of 32 TRIAL #2 of 41
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8057
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9015 (4.88)
Highest Score (Z-score): 40.7617 (5.29)
Lowest Score (Z-score): -4.64314 (-4.00)
Finding symmetry equivalents...
Done
881 unique interpolated peaks in FTF
Storing points...
Done
881 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.437 0.012 0.953 41.0392 5.35
2 0.438 0.014 0.953 41.0301 5.35
3 0.438 0.013 0.953 41.0116 5.35
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 41.039225
2 41.030055
3 41.011555
4 40.540502
5 34.718820
6 34.703808
7 34.229320
8 34.169073
9 33.777809
10 33.553919
11 33.502686
12 33.385511
13 33.172231
14 33.145713
15 33.031930
16 32.996036
17 32.845883
18 32.821408
19 32.789389
20 32.765190
21 32.746265
22 32.587871
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #2 of 41
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #2 of 41
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 8 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.438 0.014 0.953 +29.37 5.35 0 4 41.03/ 41.04
2 7 0.426 0.769 0.882 +25.08 3.96 5 2 34.23/ 34.23
3 9 0.442 0.730 0.832 +24.32 3.86 6 1 33.78/ 33.78
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.373864 4
2 25.076957 2
3 24.323132 1
$$
SET #18 of 32 TRIAL #3 of 41
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2877
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.1978 (4.71)
Highest Score (Z-score): 33.9341 (3.98)
Lowest Score (Z-score): -4.82774 (-4.25)
Finding symmetry equivalents...
Done
963 unique interpolated peaks in FTF
Storing points...
Done
963 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 105 sites over 67.5% of top
105 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.735 0.402 0.965 33.9740 3.98
2 0.041 0.268 0.692 33.5547 3.90
3 0.040 0.267 0.691 33.5359 3.89
#SITES = 105: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.973995
2 33.554650
3 33.535906
4 33.510585
5 33.505619
6 33.387157
7 33.365152
8 33.338157
9 32.632960
10 32.615949
11 32.607508
12 32.392112
13 32.362380
14 32.245391
15 32.028802
16 31.948141
17 31.837306
18 31.765264
19 31.512998
20 31.477817
21 31.418697
22 31.352274
23 31.351149
24 31.310044
25 31.181771
26 31.175490
27 31.029210
28 30.975056
29 30.950370
30 30.825831
31 30.791053
32 30.630968
33 30.604875
34 30.561680
35 30.451970
36 30.376859
37 30.316175
38 30.308684
39 30.293589
40 30.207411
41 30.158838
42 30.127716
43 30.123596
44 30.023011
45 29.929398
46 29.925450
47 29.913901
48 29.846268
49 29.843532
50 29.840068
51 29.711342
52 29.709590
53 29.696703
54 29.693782
55 29.686796
56 29.634163
57 29.606800
58 29.598307
59 29.572530
60 29.571731
61 29.488595
62 29.479094
63 29.402379
64 29.287731
65 29.225397
66 29.190514
67 29.161899
68 29.150054
69 29.073853
70 29.048046
71 29.038122
72 28.955700
73 28.935132
74 28.917595
75 28.875544
76 28.855952
77 28.811498
78 28.767450
79 28.685631
80 28.678649
81 28.673002
82 28.669828
83 28.660590
84 28.656557
85 28.613420
86 28.610185
87 28.531611
88 28.504842
89 28.497931
90 28.460714
91 28.408709
92 28.406580
93 28.364115
94 28.343647
95 28.297941
96 28.255412
97 28.217783
98 28.150353
99 28.141274
100 28.132805
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #3 of 41
0% 100%
|==| DONE
Top 105 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #3 of 41
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 57 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.040 0.267 0.691 +25.09 3.89 0 3 33.54/ 33.55
2 8 0.935 0.628 0.971 +24.66 3.85 11 2 33.34/ 33.37
3 4 0.283 0.993 0.002 +23.91 3.89 13 2 33.51/ 33.51
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.088618 3
2 24.655409 2
3 23.908261 2
$$
SET #18 of 32 TRIAL #4 of 41
----------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4476
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 15.0316 (4.73)
Highest Score (Z-score): 36.747 (4.59)
Lowest Score (Z-score): -3.53793 (-3.92)
Finding symmetry equivalents...
Done
988 unique interpolated peaks in FTF
Storing points...
Done
988 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.734 0.410 0.969 36.8681 4.62
2 0.509 0.918 0.968 36.4007 4.52
3 0.231 0.415 0.967 33.3480 3.87
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.868098
2 36.400657
3 33.347952
4 32.443848
5 32.441027
6 32.381385
7 32.355292
8 32.214044
9 32.121540
10 32.074940
11 32.059944
12 32.053019
13 31.925298
14 31.622236
15 31.582478
16 31.575355
17 31.495951
18 31.473922
19 31.457976
20 31.253009
21 31.246635
22 31.237951
23 31.203889
24 31.199631
25 31.154092
26 31.123025
27 31.122640
28 30.860100
29 30.514206
30 30.498463
31 30.495386
32 30.489338
33 30.468371
34 30.467976
35 30.451292
36 30.311378
37 30.305790
38 30.265655
39 30.234486
40 30.232285
41 30.219751
42 30.217080
43 30.205921
44 30.156166
45 30.093967
46 30.001732
47 29.900341
48 29.900245
49 29.856912
50 29.835098
51 29.788675
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #4 of 41
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #4 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.734 0.410 0.969 +26.72 4.62 0 1 36.87/ 36.87
2 2 0.509 0.918 0.968 +25.86 4.52 9 1 36.40/ 36.40
3 12 0.710 0.751 0.654 +23.42 3.60 12 2 32.05/ 32.06
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.720029 1
2 25.862968 1
3 23.422687 2
$$
SET #18 of 32 TRIAL #5 of 41
----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0495
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.849 (4.72)
Highest Score (Z-score): 33.8929 (4.25)
Lowest Score (Z-score): -7.12001 (-4.45)
Finding symmetry equivalents...
Done
940 unique interpolated peaks in FTF
Storing points...
Done
940 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.657 0.035 0.037 34.0347 4.28
2 0.902 0.489 0.990 33.1745 4.10
3 0.051 0.009 0.007 31.7293 3.79
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.034675
2 33.174500
3 31.729250
4 31.120611
5 30.834416
6 30.606429
7 30.090749
8 30.048904
9 29.540461
10 29.166573
11 29.090494
12 29.050065
13 29.046029
14 29.045497
15 29.038662
16 29.028812
17 28.872076
18 28.846221
19 28.805438
20 28.653992
21 28.646881
22 28.584440
23 28.572954
24 28.510458
25 28.490926
26 28.463454
27 28.462361
28 28.408962
29 28.400583
30 28.395369
31 28.376059
32 28.368193
33 28.356955
34 28.333843
35 28.298955
36 28.293676
37 28.260836
38 28.229105
39 28.208493
40 28.201355
41 28.173349
42 28.169760
43 28.146337
44 28.122163
45 28.095438
46 27.934467
47 27.923207
48 27.918309
49 27.913690
50 27.911014
51 27.909582
52 27.890464
53 27.860696
54 27.824033
55 27.803427
56 27.753910
57 27.718626
58 27.712316
59 27.711629
60 27.679851
61 27.615185
62 27.561891
63 27.560944
64 27.552702
65 27.549635
66 27.511850
67 27.505457
68 27.498029
69 27.491191
70 27.477002
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #5 of 41
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #5 of 41
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.657 0.035 0.037 +26.44 4.28 0 1 34.03/ 34.03
2 2 0.902 0.489 0.990 +24.13 4.10 9 1 33.17/ 33.17
3 7 0.078 0.510 0.997 +22.12 3.44 10 2 30.09/ 30.09
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.442605 1
2 24.134034 1
3 22.118488 2
$$
SET #18 of 32 TRIAL #6 of 41
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8337
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9704 (4.82)
Highest Score (Z-score): 40.6864 (5.54)
Lowest Score (Z-score): -4.58122 (-3.85)
Finding symmetry equivalents...
Done
861 unique interpolated peaks in FTF
Storing points...
Done
861 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.440 0.024 0.959 40.7047 5.55
2 0.440 0.024 0.958 40.6526 5.54
3 0.441 0.025 0.959 40.6013 5.53
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 40.704651
2 40.652618
3 40.601285
4 32.719375
5 32.361161
6 32.315198
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #6 of 41
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #6 of 41
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.441 0.025 0.959 +29.23 5.53 0 3 40.60/ 40.70
2 5 0.423 0.773 0.882 +23.38 3.82 5 1 32.36/ 32.36
3 4 0.151 0.501 0.958 +22.66 3.89 10 1 32.72/ 32.72
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 29.231618 3
2 23.377528 1
3 22.655236 1
$$
SET #18 of 32 TRIAL #7 of 41
----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.895
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5265 (4.76)
Highest Score (Z-score): 32.7821 (4.05)
Lowest Score (Z-score): -7.1691 (-4.35)
Finding symmetry equivalents...
Done
936 unique interpolated peaks in FTF
Storing points...
Done
936 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.939 0.711 0.159 32.8490 4.06
2 0.941 0.713 0.161 32.8444 4.06
3 0.923 0.697 0.149 31.9413 3.87
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.849028
2 32.844379
3 31.941321
4 31.815776
5 31.803314
6 31.709631
7 31.660944
8 31.387641
9 31.357423
10 31.153524
11 31.143367
12 31.127657
13 31.120214
14 31.072804
15 31.004483
16 30.992586
17 30.831651
18 30.800511
19 30.747629
20 30.667601
21 30.665592
22 30.428328
23 30.190191
24 29.862841
25 29.841602
26 29.824588
27 29.667252
28 29.485373
29 29.247934
30 29.241201
31 28.906559
32 28.888256
33 28.782764
34 28.775283
35 28.668460
36 28.650636
37 28.646962
38 28.178735
39 28.146207
40 28.133192
41 28.104725
42 28.078543
43 28.074878
44 28.071006
45 27.937403
46 27.933494
47 27.931646
48 27.921106
49 27.849195
50 27.829303
51 27.827742
52 27.657285
53 27.576065
54 27.565593
55 27.405915
56 27.319919
57 27.298819
58 27.215510
59 27.110780
60 27.080583
61 27.061208
62 27.044784
63 27.021533
64 27.001044
65 26.975369
66 26.933578
67 26.917149
68 26.889377
69 26.872257
70 26.853681
71 26.796260
72 26.761226
73 26.751212
74 26.687563
75 26.649495
76 26.643074
77 26.624531
78 26.619039
79 26.618156
80 26.613613
81 26.599177
82 26.591308
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #7 of 41
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #7 of 41
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.941 0.713 0.161 +23.89 4.06 0 3 32.84/ 32.85
2 5 0.039 0.267 0.689 +23.33 3.84 15 2 31.80/ 31.82
3 6 0.975 0.739 0.174 +22.87 3.82 1 1 31.71/ 31.71
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.890462 3
2 23.333111 2
3 22.874523 1
$$
SET #18 of 32 TRIAL #8 of 41
----------------------------
Search Euler = 272.3 15.5 138.8, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4133
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2951 (4.67)
Highest Score (Z-score): 34.1666 (4.47)
Lowest Score (Z-score): -6.7342 (-4.29)
Finding symmetry equivalents...
Done
923 unique interpolated peaks in FTF
Storing points...
Done
923 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.655 0.036 0.039 34.3373 4.50
2 0.656 0.037 0.039 34.3286 4.50
3 0.906 0.492 0.986 33.6466 4.35
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.337343
2 34.328563
3 33.646616
4 32.221277
5 32.188446
6 31.873774
7 31.585322
8 31.560219
9 31.422159
10 31.065698
11 30.733658
12 30.670481
13 30.477875
14 30.462635
15 29.425615
16 29.421228
17 29.380611
18 29.156254
19 28.926812
20 28.600206
21 28.586860
22 28.582739
23 28.567328
24 28.534206
25 28.518337
26 28.516563
27 28.505384
28 28.497859
29 28.460184
30 28.345637
31 28.269861
32 28.082929
33 28.000401
34 27.942624
35 27.865523
36 27.761138
37 27.742259
38 27.723508
39 27.648586
40 27.586344
41 27.499724
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #8 of 41
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #8 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.655 0.036 0.039 +26.57 4.50 0 2 34.34/ 34.34
2 4 0.092 0.519 0.008 +25.10 4.05 10 5 32.22/ 32.22
3 3 0.906 0.492 0.986 +24.81 4.35 9 1 33.65/ 33.65
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.565634 2
2 25.098693 5
3 24.812770 1
$$
SET #18 of 32 TRIAL #9 of 41
----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1249
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6646 (4.91)
Highest Score (Z-score): 36.4026 (4.83)
Lowest Score (Z-score): -6.35284 (-3.87)
Finding symmetry equivalents...
Done
859 unique interpolated peaks in FTF
Storing points...
Done
859 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.431 0.999 0.948 36.4462 4.84
2 0.430 0.998 0.947 36.3821 4.83
3 0.847 0.949 0.516 33.5158 4.24
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.446249
2 36.382119
3 33.515798
4 33.212820
5 32.834673
6 32.679862
7 32.648204
8 32.458315
9 31.948070
10 31.904279
11 31.866412
12 31.351291
13 31.235328
14 31.167869
15 30.485617
16 30.447040
17 30.424277
18 30.387445
19 30.236076
20 29.899342
21 29.662695
22 29.458409
23 29.352893
24 29.289361
25 29.288911
26 29.079243
27 29.070367
28 29.070073
29 29.028151
30 28.971100
31 28.874620
32 28.848061
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #9 of 41
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #9 of 41
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.430 0.998 0.947 +25.28 4.83 0 2 36.38/ 36.45
2 3 0.847 0.949 0.516 +24.47 4.24 15 5 33.52/ 33.52
3 7 0.450 0.718 0.826 +22.80 4.07 6 2 32.65/ 32.68
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.278441 2
2 24.470673 5
3 22.797826 2
$$
SET #18 of 32 TRIAL #10 of 41
-----------------------------
Search Euler = 302.0 5.3 110.4, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9651
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8711 (4.77)
Highest Score (Z-score): 32.2289 (4.06)
Lowest Score (Z-score): -7.7583 (-4.33)
Finding symmetry equivalents...
Done
923 unique interpolated peaks in FTF
Storing points...
Done
923 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.657 0.035 0.035 32.3338 4.08
2 0.319 0.512 0.142 30.7337 3.75
3 0.318 0.512 0.141 30.7063 3.74
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.333836
2 30.733740
3 30.706344
4 30.576753
5 30.518067
6 30.292320
7 29.860527
8 29.482774
9 29.087016
10 29.026527
11 28.988359
12 28.915905
13 28.877930
14 28.745395
15 28.649273
16 28.323304
17 28.178624
18 28.160129
19 28.155793
20 28.143669
21 28.120426
22 28.114497
23 27.864911
24 27.756711
25 27.711376
26 27.670044
27 27.652988
28 27.548767
29 27.423686
30 27.380708
31 27.349067
32 27.345251
33 27.327233
34 27.302736
35 27.246987
36 27.187735
37 27.161571
38 27.147877
39 27.144859
40 27.121609
41 27.027142
42 26.999537
43 26.954521
44 26.935091
45 26.894863
46 26.883675
47 26.871256
48 26.845411
49 26.836529
50 26.818160
51 26.591715
52 26.583826
53 26.583726
54 26.582459
55 26.560221
56 26.507008
57 26.483890
58 26.453373
59 26.433337
60 26.366657
61 26.363552
62 26.363079
63 26.349673
64 26.342980
65 26.340315
66 26.339620
67 26.278278
68 26.160826
69 26.105870
70 26.105111
71 26.095168
72 26.025265
73 26.012370
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #10 of 41
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #10 of 41
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.657 0.035 0.035 +24.85 4.08 0 1 32.33/ 32.33
2 3 0.318 0.512 0.141 +21.87 3.74 11 4 30.71/ 30.73
3 6 0.113 0.107 0.677 +21.36 3.66 14 2 30.29/ 30.29
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.848660 1
2 21.871292 4
3 21.364773 2
$$
SET #18 of 32 TRIAL #11 of 41
-----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8353
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8892 (4.95)
Highest Score (Z-score): 34.1538 (4.30)
Lowest Score (Z-score): -6.79211 (-3.98)
Finding symmetry equivalents...
Done
937 unique interpolated peaks in FTF
Storing points...
Done
937 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.944 0.212 0.181 34.3736 4.34
2 0.944 0.212 0.181 34.3559 4.34
3 0.914 0.038 0.030 33.9897 4.26
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.373644
2 34.355864
3 33.989692
4 33.967236
5 33.699151
6 33.681302
7 33.579476
8 33.549643
9 33.541605
10 32.694088
11 32.339197
12 31.358891
13 31.355503
14 31.009633
15 30.842117
16 30.815075
17 30.813189
18 30.760770
19 30.635173
20 30.461024
21 30.453960
22 30.192995
23 29.818641
24 29.817324
25 29.807123
26 29.738928
27 29.604885
28 29.302524
29 28.831048
30 28.817062
31 28.547044
32 28.544220
33 28.542525
34 28.496863
35 28.495499
36 28.314458
37 28.310360
38 28.218703
39 28.206709
40 28.146097
41 28.131846
42 28.043258
43 27.992233
44 27.961814
45 27.874217
46 27.867115
47 27.844122
48 27.840679
49 27.838553
50 27.814079
51 27.804311
52 27.794249
53 27.784214
54 27.775939
55 27.561162
56 27.422444
57 27.420981
58 27.411331
59 27.394071
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #11 of 41
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #11 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.944 0.212 0.181 +24.57 4.34 0 2 34.37/ 34.37
2 7 0.671 0.917 0.923 +23.86 4.18 8 1 33.58/ 33.58
3 5 0.445 0.066 0.030 +23.03 4.21 9 2 33.70/ 33.70
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.573026 2
2 23.857143 1
3 23.032506 2
$$
SET #18 of 32 TRIAL #12 of 41
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2521
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7178 (4.80)
Highest Score (Z-score): 39.734 (5.62)
Lowest Score (Z-score): -4.96099 (-3.68)
Finding symmetry equivalents...
Done
913 unique interpolated peaks in FTF
Storing points...
Done
913 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 6 sites over 67.5% of top
6 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.442 0.005 0.939 39.9025 5.66
2 0.463 0.724 0.820 34.0258 4.43
3 0.458 0.712 0.812 33.4528 4.32
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 39.902453
2 34.025829
3 33.452836
4 31.681740
5 31.668865
6 31.406295
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #12 of 41
0% 100%
|==| DONE
Top 6 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #12 of 41
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.442 0.005 0.939 +28.85 5.66 0 1 39.90/ 39.90
2 2 0.463 0.724 0.820 +24.36 4.43 6 2 34.03/ 34.03
3 5 0.884 0.964 0.534 +22.86 3.94 15 2 31.67/ 31.68
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.852234 1
2 24.363064 2
3 22.857338 2
$$
SET #18 of 32 TRIAL #13 of 41
-----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4851
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.622 (4.61)
Highest Score (Z-score): 34.7046 (4.58)
Lowest Score (Z-score): -3.9477 (-3.81)
Finding symmetry equivalents...
Done
896 unique interpolated peaks in FTF
Storing points...
Done
896 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.734 0.842 0.801 34.8242 4.60
2 0.734 0.842 0.800 34.7941 4.59
3 0.302 0.955 0.103 33.8528 4.39
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.824171
2 34.794054
3 33.852812
4 32.673357
5 32.661412
6 31.987295
7 30.967594
8 30.966004
9 30.717561
10 30.664361
11 30.613112
12 30.572162
13 30.336387
14 30.296704
15 30.252456
16 29.980435
17 29.976312
18 29.571905
19 29.564345
20 29.473756
21 29.454458
22 29.153677
23 29.084941
24 29.017724
25 29.011952
26 28.978629
27 28.936989
28 28.791811
29 28.779233
30 28.710557
31 28.505107
32 28.285129
33 28.247001
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #13 of 41
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #13 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.734 0.842 0.800 +25.80 4.59 0 2 34.79/ 34.82
2 4 0.507 0.885 0.771 +23.92 4.13 5 1 32.67/ 32.67
3 3 0.302 0.955 0.103 +23.84 4.39 13 1 33.85/ 33.85
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.795771 2
2 23.919011 1
3 23.838858 1
$$
SET #18 of 32 TRIAL #14 of 41
-----------------------------
Search Euler = 90.8 117.9 142.8, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8397
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.096 (4.90)
Highest Score (Z-score): 34.6022 (4.60)
Lowest Score (Z-score): -7.03307 (-3.91)
Finding symmetry equivalents...
Done
873 unique interpolated peaks in FTF
Storing points...
Done
873 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.436 0.022 0.964 34.6708 4.61
2 0.438 0.024 0.964 34.6169 4.60
3 0.427 0.010 0.961 34.1851 4.51
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.670825
2 34.616896
3 34.185122
4 31.074415
5 31.040392
6 30.750363
7 30.739471
8 30.707754
9 30.410335
10 30.394486
11 30.169819
12 30.057908
13 29.972882
14 29.732405
15 29.622076
16 29.619987
17 29.528300
18 29.451388
19 28.977205
20 28.708577
21 28.646980
22 28.413973
23 28.285916
24 28.220540
25 28.187990
26 28.092577
27 28.007202
28 27.927698
29 27.909276
30 27.854504
31 27.841671
32 27.731797
33 27.712189
34 27.687867
35 27.580568
36 27.557478
37 27.551941
38 27.452539
39 27.419074
40 27.412769
41 27.401737
42 27.396408
43 27.356198
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #14 of 41
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #14 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.438 0.024 0.964 +24.20 4.60 0 3 34.62/ 34.67
2 5 0.153 0.517 0.956 +21.39 3.87 9 2 31.04/ 31.07
3 15 0.608 0.127 0.831 +20.96 3.58 5 2 29.62/ 29.62
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.204933 3
2 21.389222 2
3 20.957451 2
$$
SET #18 of 32 TRIAL #15 of 41
-----------------------------
Search Euler = 327.3 8.7 82.4, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9482
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7144 (4.71)
Highest Score (Z-score): 31.0573 (3.90)
Lowest Score (Z-score): -7.35978 (-4.26)
Finding symmetry equivalents...
Done
873 unique interpolated peaks in FTF
Storing points...
Done
873 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 110 sites over 67.5% of top
110 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.650 0.028 0.030 31.2009 3.93
2 0.649 0.027 0.030 31.1782 3.92
3 0.050 0.002 0.006 30.4535 3.77
#SITES = 110: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.200915
2 31.178234
3 30.453550
4 30.060751
5 29.992200
6 29.804348
7 29.785283
8 29.566729
9 29.533459
10 29.532777
11 29.155779
12 29.142626
13 29.140644
14 29.133647
15 28.940749
16 28.831983
17 28.807996
18 28.523069
19 28.515838
20 28.503703
21 28.450566
22 28.435698
23 28.265304
24 28.182937
25 28.173513
26 28.150100
27 28.120521
28 28.096369
29 28.096056
30 28.033486
31 27.889896
32 27.572865
33 27.563229
34 27.558641
35 27.545334
36 27.542704
37 27.527364
38 27.517383
39 27.416753
40 27.325067
41 27.321778
42 27.213083
43 27.190877
44 27.184032
45 27.181149
46 27.159124
47 27.108059
48 27.009758
49 26.993175
50 26.849885
51 26.844323
52 26.798760
53 26.754902
54 26.676398
55 26.641951
56 26.608133
57 26.603678
58 26.585989
59 26.547706
60 26.540800
61 26.523626
62 26.522194
63 26.482231
64 26.396118
65 26.382892
66 26.275302
67 26.258488
68 26.224476
69 26.217197
70 26.175679
71 26.171162
72 26.147178
73 26.142069
74 26.036339
75 26.019751
76 26.011324
77 25.984669
78 25.970432
79 25.868927
80 25.831777
81 25.818664
82 25.813667
83 25.803001
84 25.752768
85 25.701680
86 25.681473
87 25.679820
88 25.665201
89 25.637896
90 25.599592
91 25.551889
92 25.551215
93 25.529473
94 25.513669
95 25.503181
96 25.493462
97 25.478004
98 25.465583
99 25.440423
100 25.437199
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #15 of 41
0% 100%
|==| DONE
Top 110 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #15 of 41
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.649 0.027 0.030 +23.71 3.92 0 2 31.18/ 31.20
2 5 0.994 0.027 0.481 +20.94 3.67 14 2 29.99/ 30.06
3 8 0.864 0.479 0.411 +20.80 3.58 11 1 29.57/ 29.57
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.709227 2
2 20.944979 2
3 20.799678 1
$$
SET #18 of 32 TRIAL #16 of 41
-----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3076
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.166 (4.57)
Highest Score (Z-score): 33.5932 (4.47)
Lowest Score (Z-score): -7.7379 (-4.58)
Finding symmetry equivalents...
Done
923 unique interpolated peaks in FTF
Storing points...
Done
923 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.520 0.424 0.090 33.7731 4.51
2 0.520 0.424 0.090 33.7521 4.51
3 0.787 0.242 0.158 32.2889 4.19
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.773144
2 33.752075
3 32.288862
4 32.276703
5 31.250063
6 30.422777
7 30.278548
8 30.265992
9 29.635554
10 29.612335
11 29.483063
12 29.478006
13 29.328176
14 29.165193
15 29.035113
16 28.904118
17 28.898720
18 28.856896
19 28.742001
20 28.570840
21 28.509583
22 28.500830
23 28.495431
24 28.487135
25 28.455081
26 28.442385
27 28.373599
28 28.313045
29 28.285957
30 28.175287
31 28.166893
32 27.992954
33 27.991906
34 27.987384
35 27.976616
36 27.976489
37 27.971175
38 27.881467
39 27.737182
40 27.719814
41 27.692195
42 27.682526
43 27.611594
44 27.577765
45 27.522964
46 27.465336
47 27.374438
48 27.312158
49 27.292945
50 27.265977
51 27.192662
52 27.158329
53 27.114866
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #16 of 41
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #16 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.520 0.424 0.090 +24.91 4.51 0 2 33.75/ 33.77
2 4 0.786 0.242 0.159 +22.85 4.19 8 2 32.28/ 32.29
3 5 0.555 0.003 0.168 +22.27 3.96 10 1 31.25/ 31.25
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.909983 2
2 22.850277 2
3 22.272665 1
$$
SET #18 of 32 TRIAL #17 of 41
-----------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7624
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7133 (5.03)
Highest Score (Z-score): 35.2978 (4.69)
Lowest Score (Z-score): -10.4894 (-4.41)
Finding symmetry equivalents...
Done
910 unique interpolated peaks in FTF
Storing points...
Done
910 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.900 0.400 0.964 35.4339 4.71
2 0.920 0.923 0.944 32.1711 4.06
3 0.921 0.924 0.944 32.1638 4.06
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.433896
2 32.171076
3 32.163757
4 31.959103
5 31.943763
6 31.650329
7 31.649182
8 30.880992
9 30.867373
10 29.648000
11 29.508814
12 29.508356
13 29.131145
14 28.931244
15 28.929610
16 28.803121
17 28.519326
18 28.458354
19 28.437935
20 28.302182
21 28.284809
22 28.156100
23 28.151460
24 27.905112
25 27.780023
26 27.734601
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #17 of 41
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #17 of 41
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.900 0.400 0.964 +24.30 4.71 0 1 35.43/ 35.43
2 7 0.419 0.889 0.967 +22.03 3.96 10 2 31.65/ 31.65
3 2 0.920 0.923 0.944 +21.34 4.06 10 2 32.17/ 32.17
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.296936 1
2 22.030262 2
3 21.340147 2
$$
SET #18 of 32 TRIAL #18 of 41
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1602
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8269 (4.91)
Highest Score (Z-score): 32.9977 (4.31)
Lowest Score (Z-score): -7.71485 (-3.98)
Finding symmetry equivalents...
Done
898 unique interpolated peaks in FTF
Storing points...
Done
898 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.398 0.883 0.145 33.2029 4.35
2 0.398 0.883 0.145 33.1960 4.35
3 0.611 0.735 0.076 33.1153 4.33
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.202922
2 33.195993
3 33.115306
4 30.261405
5 29.887500
6 29.540598
7 29.471674
8 29.439209
9 29.435885
10 29.409818
11 29.403015
12 29.038713
13 28.996570
14 28.975721
15 28.961832
16 28.941685
17 28.854893
18 28.777281
19 28.773593
20 28.727173
21 28.720201
22 28.466815
23 27.992793
24 27.982013
25 27.966800
26 27.767703
27 27.751934
28 27.644692
29 27.644210
30 27.546214
31 27.455292
32 27.427643
33 27.378993
34 27.345521
35 27.258478
36 27.245227
37 27.215379
38 27.204647
39 27.191968
40 27.178959
41 27.101860
42 27.085596
43 26.881775
44 26.869466
45 26.860745
46 26.850339
47 26.781018
48 26.666071
49 26.622194
50 26.612437
51 26.534393
52 26.531769
53 26.485516
54 26.484580
55 26.462336
56 26.439528
57 26.379145
58 26.374845
59 26.353595
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #18 of 41
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #18 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.398 0.883 0.145 +23.58 4.35 0 2 33.20/ 33.20
2 3 0.611 0.735 0.076 +23.21 4.33 7 1 33.12/ 33.12
3 4 0.275 0.753 0.183 +20.53 3.75 3 1 30.26/ 30.26
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.575025 2
2 23.209849 1
3 20.527261 1
$$
SET #18 of 32 TRIAL #19 of 41
-----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1294
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.9475 (4.65)
Highest Score (Z-score): 31.3515 (3.96)
Lowest Score (Z-score): -5.71267 (-4.01)
Finding symmetry equivalents...
Done
956 unique interpolated peaks in FTF
Storing points...
Done
956 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 89 sites over 67.5% of top
89 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.621 0.011 0.051 31.5466 4.00
2 0.306 0.484 0.091 29.3296 3.52
3 0.013 0.439 0.061 29.1585 3.48
#SITES = 89: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.546597
2 29.329613
3 29.158465
4 29.123985
5 29.110612
6 29.069777
7 28.894415
8 28.892016
9 28.875850
10 28.860066
11 28.735205
12 28.735016
13 28.692928
14 28.676267
15 28.460478
16 28.366440
17 28.317846
18 28.071331
19 28.053102
20 27.884276
21 27.794258
22 27.770479
23 27.544946
24 27.539960
25 27.520262
26 27.465143
27 27.460577
28 27.450004
29 27.441282
30 27.406084
31 27.395720
32 27.391834
33 27.365618
34 27.250576
35 27.213995
36 27.210957
37 27.186443
38 27.021912
39 26.807325
40 26.799289
41 26.766804
42 26.755516
43 26.681917
44 26.641892
45 26.492497
46 26.441249
47 26.426122
48 26.417125
49 26.406889
50 26.406014
51 26.345279
52 26.311763
53 26.311757
54 26.306870
55 26.299205
56 26.286428
57 26.259602
58 26.258333
59 26.255492
60 26.254440
61 26.218045
62 26.186465
63 26.124206
64 26.030875
65 25.995972
66 25.973480
67 25.970978
68 25.965877
69 25.956755
70 25.931702
71 25.885990
72 25.874000
73 25.860880
74 25.851549
75 25.838397
76 25.765580
77 25.758282
78 25.742529
79 25.649367
80 25.646231
81 25.642206
82 25.617264
83 25.599616
84 25.583716
85 25.575494
86 25.574088
87 25.570411
88 25.538944
89 25.512042
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #19 of 41
0% 100%
|==| DONE
Top 89 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #19 of 41
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.621 0.011 0.051 +21.34 4.00 0 1 31.55/ 31.55
2 6 0.120 0.083 0.648 +20.24 3.47 15 2 29.07/ 29.07
3 13 0.513 0.915 0.538 +20.08 3.38 13 2 28.69/ 28.69
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.339621 1
2 20.243075 2
3 20.084989 2
$$
SET #18 of 32 TRIAL #20 of 41
-----------------------------
Search Euler = 279.0 80.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8308
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3488 (5.09)
Highest Score (Z-score): 35.4432 (4.74)
Lowest Score (Z-score): -12.6518 (-4.72)
Finding symmetry equivalents...
Done
844 unique interpolated peaks in FTF
Storing points...
Done
844 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.908 0.410 0.963 35.6775 4.78
2 0.897 0.405 0.955 35.1302 4.67
3 0.411 0.897 0.967 31.7412 4.01
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.677544
2 35.130176
3 31.741196
4 31.738979
5 30.343803
6 30.123792
7 30.114357
8 29.773023
9 29.512556
10 28.722412
11 28.718876
12 28.638768
13 28.553155
14 28.507293
15 28.467469
16 28.432418
17 28.424663
18 28.349726
19 28.110611
20 28.023653
21 27.961582
22 27.893842
23 27.879283
24 27.861037
25 27.824488
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #20 of 41
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #20 of 41
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.897 0.405 0.955 +23.98 4.67 0 2 35.13/ 35.68
2 4 0.412 0.896 0.968 +21.64 4.01 10 2 31.74/ 31.74
3 7 0.393 0.171 0.989 +20.23 3.69 9 2 30.11/ 30.12
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.975483 2
2 21.643839 2
3 20.233077 2
$$
SET #18 of 32 TRIAL #21 of 41
-----------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.455
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9816 (4.93)
Highest Score (Z-score): 32.4297 (4.14)
Lowest Score (Z-score): -6.23824 (-3.69)
Finding symmetry equivalents...
Done
881 unique interpolated peaks in FTF
Storing points...
Done
881 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.402 0.241 0.168 32.5087 4.16
2 0.951 0.208 0.182 31.3162 3.92
3 0.950 0.208 0.182 31.3158 3.92
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.508682
2 31.316169
3 31.315819
4 30.746243
5 30.734423
6 30.179991
7 30.170797
8 30.124429
9 30.114587
10 29.990766
11 29.825619
12 29.821972
13 29.800577
14 29.780649
15 29.315199
16 29.301410
17 29.212345
18 29.103899
19 29.100587
20 28.882490
21 28.702507
22 28.620550
23 28.527410
24 28.445483
25 28.145381
26 27.966182
27 27.922141
28 27.870348
29 27.851673
30 27.634075
31 27.607461
32 27.572110
33 27.536436
34 27.535330
35 27.493916
36 27.480681
37 27.357997
38 27.341478
39 27.310996
40 27.259964
41 27.216057
42 27.210287
43 27.207169
44 27.194681
45 27.076519
46 27.072046
47 27.023823
48 26.980165
49 26.978081
50 26.972766
51 26.968373
52 26.960495
53 26.905669
54 26.899473
55 26.884645
56 26.855559
57 26.655680
58 26.635519
59 26.624160
60 26.576429
61 26.539175
62 26.530935
63 26.521542
64 26.511829
65 26.490534
66 26.482809
67 26.477085
68 26.469932
69 26.464282
70 26.461588
71 26.343707
72 26.281521
73 26.260931
74 26.251498
75 26.226691
76 26.159779
77 26.059180
78 26.029132
79 26.012402
80 25.916920
81 25.909336
82 25.887816
83 25.868866
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #21 of 41
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #21 of 41
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.402 0.241 0.168 +22.88 4.16 0 1 32.51/ 32.51
2 2 0.951 0.208 0.182 +21.23 3.92 9 2 31.32/ 31.32
3 7 0.432 0.931 0.927 +20.83 3.69 8 2 30.17/ 30.18
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.880861 1
2 21.229047 2
3 20.832041 2
$$
SET #18 of 32 TRIAL #22 of 41
-----------------------------
Search Euler = 281.6 71.1 134.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8566
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.716 (4.87)
Highest Score (Z-score): 34.2332 (4.62)
Lowest Score (Z-score): -9.0528 (-4.26)
Finding symmetry equivalents...
Done
886 unique interpolated peaks in FTF
Storing points...
Done
886 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 29 sites over 67.5% of top
29 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.901 0.405 0.961 34.3345 4.64
2 0.900 0.404 0.960 34.2915 4.63
3 0.178 0.208 0.430 30.2746 3.81
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.334546
2 34.291534
3 30.274631
4 29.908808
5 29.881100
6 29.537785
7 28.888007
8 28.878086
9 28.869040
10 28.803697
11 28.558648
12 28.448968
13 28.375445
14 28.349315
15 28.256479
16 28.085931
17 27.989824
18 27.989016
19 27.985086
20 27.956007
21 27.906721
22 27.884817
23 27.870115
24 27.848940
25 27.527746
26 27.512291
27 27.089632
28 27.065550
29 27.008255
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #22 of 41
0% 100%
|==| DONE
Top 29 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #22 of 41
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.900 0.404 0.960 +23.62 4.63 0 2 34.29/ 34.33
2 3 0.178 0.208 0.430 +21.04 3.81 16 1 30.27/ 30.27
3 6 0.392 0.807 0.714 +20.22 3.66 12 1 29.54/ 29.54
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.622650 2
2 21.044487 1
3 20.218272 1
$$
SET #18 of 32 TRIAL #23 of 41
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1173
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0902 (4.70)
Highest Score (Z-score): 33.5397 (4.56)
Lowest Score (Z-score): -8.46776 (-4.37)
Finding symmetry equivalents...
Done
966 unique interpolated peaks in FTF
Storing points...
Done
966 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.726 0.838 0.799 33.6812 4.59
2 0.727 0.839 0.799 33.6654 4.59
3 0.245 0.172 0.006 33.0594 4.46
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.681249
2 33.665430
3 33.059432
4 32.988196
5 32.868363
6 32.800209
7 32.800052
8 32.766488
9 31.686903
10 31.444300
11 31.417305
12 30.735158
13 30.727361
14 30.458896
15 30.442352
16 30.185299
17 29.872719
18 29.871670
19 29.767911
20 29.758155
21 29.719154
22 29.718164
23 29.374382
24 29.312994
25 29.258880
26 29.209548
27 29.121965
28 29.076045
29 28.980283
30 28.934214
31 28.916770
32 28.749903
33 28.734144
34 28.500072
35 28.352864
36 28.114031
37 28.102839
38 28.095400
39 28.083491
40 27.841415
41 27.840446
42 27.430718
43 27.430317
44 27.411962
45 27.344804
46 27.239038
47 27.207189
48 27.166098
49 27.151692
50 27.119056
51 27.102312
52 27.072687
53 26.993902
54 26.968940
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #23 of 41
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #23 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.727 0.839 0.799 +24.47 4.59 0 3 33.67/ 33.68
2 3 0.245 0.172 0.006 +24.15 4.46 10 5 33.06/ 33.06
3 10 0.697 0.818 0.909 +23.28 4.11 3 2 31.44/ 31.44
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.474389 3
2 24.151860 5
3 23.279236 2
$$
SET #18 of 32 TRIAL #24 of 41
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5472
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.143 (5.09)
Highest Score (Z-score): 35.5098 (4.79)
Lowest Score (Z-score): -11.3346 (-4.41)
Finding symmetry equivalents...
Done
923 unique interpolated peaks in FTF
Storing points...
Done
923 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.763 0.895 0.520 35.7920 4.84
2 0.178 0.965 0.402 32.8598 4.26
3 0.178 0.965 0.402 32.8569 4.26
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.791967
2 32.859837
3 32.856893
4 32.579833
5 32.555353
6 32.546095
7 32.522314
8 31.758467
9 30.848946
10 30.841406
11 30.805310
12 30.518048
13 30.489355
14 30.397412
15 30.353479
16 30.265875
17 30.253855
18 29.982866
19 28.877483
20 28.868591
21 28.814200
22 28.806953
23 28.794042
24 28.702064
25 28.614615
26 28.472706
27 28.414552
28 28.396113
29 28.179656
30 28.143533
31 28.095501
32 28.090316
33 28.022193
34 27.924036
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #24 of 41
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #24 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.763 0.895 0.520 +23.68 4.84 0 1 35.79/ 35.79
2 6 0.440 0.969 0.421 +22.71 4.20 8 2 32.55/ 32.55
3 2 0.178 0.965 0.402 +22.07 4.26 9 2 32.86/ 32.86
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.676750 1
2 22.705947 2
3 22.067844 2
$$
SET #18 of 32 TRIAL #25 of 41
-----------------------------
Search Euler = 260.4 71.5 327.7, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9295
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3738 (4.71)
Highest Score (Z-score): 31.4119 (4.25)
Lowest Score (Z-score): -6.80352 (-3.86)
Finding symmetry equivalents...
Done
1025 unique interpolated peaks in FTF
Storing points...
Done
1025 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.535 0.925 0.966 31.4192 4.25
2 0.696 0.757 0.639 29.9248 3.93
3 0.754 0.387 0.993 29.9010 3.93
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.419196
2 29.924805
3 29.901016
4 29.894392
5 29.365096
6 29.353667
7 29.163580
8 29.157506
9 29.030559
10 29.011247
11 28.724300
12 28.679996
13 28.287326
14 28.282805
15 28.265006
16 28.192969
17 28.183153
18 28.154824
19 28.116418
20 28.098328
21 27.955975
22 27.934244
23 27.698378
24 27.500365
25 27.317837
26 27.227783
27 27.224316
28 27.192925
29 27.189970
30 27.162286
31 27.139943
32 27.127215
33 27.044776
34 26.960094
35 26.951130
36 26.819854
37 26.682590
38 26.680318
39 26.657962
40 26.634542
41 26.631200
42 26.617038
43 26.615903
44 26.352735
45 26.289764
46 26.170396
47 26.091640
48 25.969792
49 25.700023
50 25.666691
51 25.657474
52 25.657403
53 25.494138
54 25.489528
55 25.486311
56 25.476852
57 25.475823
58 25.471158
59 25.411973
60 25.391828
61 25.278633
62 25.275826
63 25.248548
64 25.245096
65 25.188096
66 25.028889
67 25.019999
68 24.911854
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #25 of 41
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #25 of 41
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.535 0.925 0.966 +21.74 4.25 0 1 31.42/ 31.42
2 2 0.696 0.757 0.639 +20.73 3.93 10 1 29.92/ 29.92
3 8 0.250 0.277 0.116 +20.49 3.77 12 2 29.16/ 29.16
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.736645 1
2 20.733865 1
3 20.494145 2
$$
SET #18 of 32 TRIAL #26 of 41
-----------------------------
Search Euler = 273.2 82.4 310.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4088
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9093 (4.68)
Highest Score (Z-score): 32.133 (4.32)
Lowest Score (Z-score): -7.97726 (-4.25)
Finding symmetry equivalents...
Done
975 unique interpolated peaks in FTF
Storing points...
Done
975 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 64 sites over 67.5% of top
64 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.741 0.415 0.969 32.3392 4.37
2 0.897 0.551 0.052 30.6594 4.01
3 0.232 0.390 0.962 29.8676 3.84
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.339243
2 30.659402
3 29.867567
4 29.844392
5 29.596276
6 29.589701
7 28.828115
8 28.821011
9 28.495398
10 28.479907
11 28.294862
12 28.253158
13 28.208757
14 28.016375
15 27.996425
16 27.854500
17 27.845442
18 27.822434
19 27.640975
20 27.615977
21 27.514025
22 27.497852
23 27.465410
24 27.291105
25 27.266846
26 27.252772
27 27.242823
28 27.228314
29 26.999453
30 26.873059
31 26.860990
32 26.646310
33 26.640364
34 26.632418
35 26.619849
36 26.619382
37 26.610311
38 26.598924
39 26.549436
40 26.523782
41 26.507686
42 26.499267
43 26.433834
44 26.350084
45 26.284228
46 26.266568
47 26.195931
48 26.171602
49 26.054717
50 26.054548
51 26.038313
52 26.018055
53 25.983582
54 25.980264
55 25.978282
56 25.975497
57 25.856955
58 25.848129
59 25.843843
60 25.841343
61 25.838422
62 25.831076
63 25.722767
64 25.705064
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #26 of 41
0% 100%
|==| DONE
Top 64 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #26 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.741 0.415 0.969 +22.65 4.37 0 1 32.34/ 32.34
2 2 0.897 0.551 0.052 +21.11 4.01 3 1 30.66/ 30.66
3 6 0.315 0.058 0.539 +20.70 3.78 12 2 29.59/ 29.60
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.647994 1
2 21.113737 1
3 20.701935 2
$$
SET #18 of 32 TRIAL #27 of 41
-----------------------------
Search Euler = 345.0 2.4 63.7, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.607
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4147 (4.81)
Highest Score (Z-score): 29.8868 (3.84)
Lowest Score (Z-score): -8.91023 (-4.23)
Finding symmetry equivalents...
Done
893 unique interpolated peaks in FTF
Storing points...
Done
893 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 139 sites over 67.5% of top
139 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.321 0.516 0.143 30.0011 3.87
2 0.319 0.514 0.142 29.9662 3.86
3 0.895 0.491 0.001 29.6992 3.80
#SITES = 139: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.001096
2 29.966174
3 29.699202
4 29.446486
5 29.168997
6 29.144722
7 28.435647
8 28.427772
9 27.900423
10 27.782278
11 27.699512
12 27.548318
13 27.442715
14 27.404971
15 27.158441
16 27.150428
17 27.116101
18 27.080534
19 27.020958
20 27.012697
21 26.958128
22 26.909924
23 26.893134
24 26.883233
25 26.846088
26 26.831355
27 26.746232
28 26.459097
29 26.426679
30 26.318565
31 26.228811
32 26.205152
33 26.202269
34 26.184055
35 26.087739
36 26.073852
37 26.016272
38 26.005684
39 25.886653
40 25.860705
41 25.714397
42 25.687980
43 25.687269
44 25.647431
45 25.631309
46 25.578575
47 25.553091
48 25.546993
49 25.490217
50 25.486493
51 25.477038
52 25.467282
53 25.433770
54 25.394888
55 25.381501
56 25.356162
57 25.353680
58 25.327365
59 25.295687
60 25.279778
61 25.278398
62 25.234109
63 25.216978
64 25.211132
65 25.194440
66 25.181392
67 25.178266
68 25.157501
69 25.147732
70 25.119980
71 25.103544
72 25.095269
73 25.092407
74 25.082538
75 25.060807
76 25.037373
77 25.000628
78 24.981249
79 24.960658
80 24.955987
81 24.936121
82 24.915615
83 24.898973
84 24.882351
85 24.872482
86 24.866228
87 24.849949
88 24.834857
89 24.831364
90 24.813763
91 24.767291
92 24.752194
93 24.693791
94 24.656495
95 24.653997
96 24.645878
97 24.635183
98 24.631798
99 24.606344
100 24.602596
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #27 of 41
0% 100%
|==| DONE
Top 139 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #27 of 41
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 72 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.654 0.033 0.033 +22.09 3.75 0 1 29.45/ 29.45
2 2 0.319 0.514 0.142 +20.79 3.86 11 2 29.97/ 30.00
3 6 0.109 0.110 0.681 +20.32 3.69 14 2 29.14/ 29.17
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.093942 1
2 20.791591 2
3 20.324883 2
$$
SET #18 of 32 TRIAL #28 of 41
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6941
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4672 (4.77)
Highest Score (Z-score): 32.8397 (4.48)
Lowest Score (Z-score): -7.98386 (-4.08)
Finding symmetry equivalents...
Done
965 unique interpolated peaks in FTF
Storing points...
Done
965 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.614 0.734 0.071 33.0288 4.52
2 0.393 0.881 0.147 32.5630 4.43
3 0.393 0.881 0.147 32.5331 4.42
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.028815
2 32.563011
3 32.533140
4 30.455620
5 30.096571
6 30.095435
7 29.676742
8 29.664264
9 28.535241
10 28.045513
11 27.941036
12 27.769453
13 27.710157
14 27.707707
15 27.707521
16 27.629622
17 27.581432
18 27.553170
19 27.387655
20 27.363266
21 27.335958
22 27.253347
23 27.213564
24 27.146955
25 26.968779
26 26.965003
27 26.883202
28 26.649677
29 26.622374
30 26.617969
31 26.612516
32 26.385087
33 26.279323
34 26.271109
35 26.084895
36 26.073670
37 26.064026
38 26.060026
39 26.035634
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #28 of 41
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #28 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.393 0.881 0.147 +23.67 4.42 0 2 32.53/ 32.56
2 1 0.614 0.734 0.071 +23.29 4.52 7 1 33.03/ 33.03
3 4 0.193 0.669 0.232 +21.63 3.98 5 1 30.46/ 30.46
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.665757 2
2 23.286792 1
3 21.634735 1
$$
SET #18 of 32 TRIAL #29 of 41
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8727
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.273 (4.97)
Highest Score (Z-score): 35.6377 (4.90)
Lowest Score (Z-score): -11.5886 (-4.60)
Finding symmetry equivalents...
Done
863 unique interpolated peaks in FTF
Storing points...
Done
863 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.764 0.894 0.520 35.9090 4.96
2 0.764 0.894 0.519 35.9078 4.96
3 0.247 0.868 0.519 31.9957 4.17
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.908992
2 35.907834
3 31.995740
4 31.978383
5 30.355947
6 30.347645
7 30.331549
8 30.266190
9 30.233963
10 29.813946
11 29.558165
12 29.544900
13 29.512697
14 29.496336
15 29.490274
16 29.433961
17 29.432220
18 29.428384
19 29.271491
20 29.263248
21 28.857076
22 28.729882
23 28.673846
24 28.654411
25 28.650492
26 28.613145
27 28.606913
28 28.583195
29 28.476895
30 28.389211
31 28.376858
32 28.311668
33 28.093946
34 28.055172
35 28.007933
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #29 of 41
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #29 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.764 0.894 0.520 +24.29 4.96 0 2 35.91/ 35.91
2 4 0.247 0.868 0.519 +20.97 4.17 10 2 31.98/ 32.00
3 8 0.656 0.807 0.758 +20.62 3.82 7 2 30.27/ 30.27
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.292565 2
2 20.965082 2
3 20.621466 2
$$
SET #18 of 32 TRIAL #30 of 41
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7261
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.392 (4.99)
Highest Score (Z-score): 34.4987 (4.63)
Lowest Score (Z-score): -9.54517 (-4.20)
Finding symmetry equivalents...
Done
888 unique interpolated peaks in FTF
Storing points...
Done
888 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 30 sites over 67.5% of top
30 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.438 0.064 0.017 34.6072 4.65
2 0.439 0.065 0.017 34.5932 4.65
3 0.920 0.046 0.021 34.2004 4.57
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.607247
2 34.593241
3 34.200442
4 32.870055
5 31.219416
6 31.099607
7 31.087416
8 30.720570
9 30.371811
10 30.371377
11 29.771354
12 29.770098
13 29.366965
14 29.151608
15 29.038397
16 28.933952
17 28.702945
18 28.651669
19 28.633848
20 28.494288
21 28.371776
22 28.275639
23 28.240709
24 28.072387
25 28.039935
26 27.984289
27 27.823345
28 27.678201
29 27.614413
30 27.479835
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #30 of 41
0% 100%
|==| DONE
Top 30 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #30 of 41
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.439 0.065 0.017 +23.88 4.65 0 2 34.59/ 34.61
2 3 0.920 0.046 0.021 +22.34 4.57 10 1 34.20/ 34.20
3 4 0.442 0.944 0.964 +21.81 4.30 3 1 32.87/ 32.87
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.876070 2
2 22.342493 1
3 21.809942 1
$$
SET #18 of 32 TRIAL #31 of 41
-----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0592
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0905 (4.90)
Highest Score (Z-score): 33.1979 (4.51)
Lowest Score (Z-score): -8.37551 (-3.97)
Finding symmetry equivalents...
Done
849 unique interpolated peaks in FTF
Storing points...
Done
849 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.432 0.027 0.971 33.3129 4.53
2 0.431 0.026 0.971 33.3062 4.53
3 0.580 0.704 0.033 33.0856 4.49
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.312931
2 33.306172
3 33.085617
4 30.832977
5 30.806829
6 30.232643
7 30.210479
8 29.977070
9 29.932871
10 29.446161
11 29.057163
12 28.425997
13 28.239916
14 28.227032
15 27.852983
16 27.809119
17 27.629437
18 27.574412
19 27.522524
20 27.501067
21 27.465476
22 27.337701
23 27.213359
24 27.196555
25 27.091652
26 27.090393
27 27.084580
28 27.083133
29 26.708922
30 26.704779
31 26.671703
32 26.633534
33 26.624030
34 26.608292
35 26.594311
36 26.572655
37 26.559906
38 26.347253
39 26.273023
40 26.254096
41 26.242998
42 26.218162
43 26.191445
44 26.167217
45 26.107367
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #31 of 41
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #31 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.580 0.704 0.033 +23.01 4.49 0 1 33.09/ 33.09
2 1 0.432 0.027 0.971 +22.48 4.53 9 2 33.31/ 33.31
3 5 0.598 0.133 0.835 +21.79 4.02 11 2 30.81/ 30.83
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.012013 1
2 22.475964 2
3 21.789465 2
$$
SET #18 of 32 TRIAL #32 of 41
-----------------------------
Search Euler = 92.0 111.9 125.5, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5862
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9604 (4.80)
Highest Score (Z-score): 33.0782 (4.61)
Lowest Score (Z-score): -7.35529 (-3.82)
Finding symmetry equivalents...
Done
992 unique interpolated peaks in FTF
Storing points...
Done
992 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.436 0.997 0.936 33.1131 4.62
2 0.856 0.952 0.517 31.8123 4.35
3 0.857 0.953 0.519 31.8051 4.34
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.113118
2 31.812272
3 31.805097
4 31.220661
5 30.916238
6 30.905719
7 30.504667
8 30.490751
9 30.486149
10 30.367032
11 29.249374
12 29.247546
13 29.192782
14 28.651154
15 28.398598
16 28.291549
17 27.921196
18 27.779746
19 27.718908
20 27.652443
21 27.338594
22 27.297921
23 27.279803
24 26.953154
25 26.533275
26 26.367825
27 26.250979
28 26.215001
29 26.151512
30 26.111829
31 25.974623
32 25.955045
33 25.947555
34 25.936820
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #32 of 41
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #32 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.857 0.953 0.519 +23.01 4.34 0 3 31.81/ 31.81
2 1 0.436 0.997 0.936 +22.72 4.62 15 1 33.11/ 33.11
3 8 0.543 0.922 0.539 +21.91 4.07 6 1 30.49/ 30.49
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.009881 3
2 22.723592 1
3 21.914204 1
$$
SET #18 of 32 TRIAL #33 of 41
-----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8083
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5724 (4.80)
Highest Score (Z-score): 35.6691 (5.02)
Lowest Score (Z-score): -10.2058 (-4.54)
Finding symmetry equivalents...
Done
914 unique interpolated peaks in FTF
Storing points...
Done
914 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 16 sites over 67.5% of top
16 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.728 0.977 0.969 35.7871 5.05
2 0.728 0.976 0.969 35.7726 5.05
3 0.433 0.022 0.121 31.1677 4.09
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.787110
2 35.772631
3 31.167716
4 31.145156
5 29.410622
6 28.843130
7 28.462480
8 28.430135
9 28.423772
10 28.324989
11 28.296156
12 28.174445
13 28.159312
14 28.159115
15 28.141420
16 28.104978
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #33 of 41
0% 100%
|==| DONE
Top 16 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #33 of 41
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 10 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.728 0.977 0.969 +27.03 5.05 0 2 35.79/ 35.79
2 3 0.433 0.022 0.121 +22.10 4.09 8 2 31.17/ 31.17
3 5 0.202 0.067 0.104 +19.79 3.72 9 1 29.41/ 29.41
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.030608 2
2 22.102921 2
3 19.791447 1
$$
SET #18 of 32 TRIAL #34 of 41
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6117
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3256 (4.84)
Highest Score (Z-score): 31.5925 (4.19)
Lowest Score (Z-score): -8.17912 (-4.03)
Finding symmetry equivalents...
Done
932 unique interpolated peaks in FTF
Storing points...
Done
932 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.748 0.982 0.562 31.7113 4.21
2 0.748 0.982 0.561 31.6646 4.20
3 0.398 0.901 0.150 31.4896 4.17
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.711349
2 31.664636
3 31.489642
4 31.473255
5 31.099708
6 30.871635
7 30.608179
8 30.298044
9 29.971035
10 29.700916
11 29.479916
12 29.394039
13 29.361138
14 29.041312
15 28.960746
16 28.947827
17 28.913200
18 28.841721
19 28.801700
20 28.781044
21 28.637752
22 28.537903
23 28.525596
24 28.280170
25 28.184257
26 28.138494
27 28.079538
28 28.072016
29 27.807318
30 27.648193
31 27.570237
32 27.541968
33 27.485313
34 27.381761
35 27.378622
36 27.302489
37 27.215130
38 27.189136
39 27.185866
40 27.089632
41 27.075403
42 27.074184
43 27.060770
44 26.871386
45 26.834317
46 26.816817
47 26.814896
48 26.788833
49 26.663298
50 26.626692
51 26.551260
52 26.522244
53 26.482940
54 26.392618
55 26.362841
56 26.332013
57 26.262991
58 26.219242
59 26.156239
60 26.107589
61 26.069416
62 26.047600
63 26.041677
64 26.039939
65 25.994083
66 25.953606
67 25.914425
68 25.908411
69 25.874408
70 25.871282
71 25.508333
72 25.507817
73 25.506542
74 25.455227
75 25.426323
76 25.425983
77 25.365613
78 25.268216
79 25.259078
80 25.233894
81 25.212695
82 25.199666
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #34 of 41
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #34 of 41
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.398 0.901 0.150 +22.17 4.17 0 3 31.49/ 31.49
2 8 0.579 0.892 0.668 +21.68 3.92 14 1 30.30/ 30.30
3 1 0.748 0.982 0.562 +21.63 4.21 12 3 31.71/ 31.71
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.173927 3
2 21.683724 1
3 21.631234 3
$$
SET #18 of 32 TRIAL #35 of 41
-----------------------------
Search Euler = 39.9 162.7 285.0, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4246
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.47 (4.70)
Highest Score (Z-score): 32.1419 (4.40)
Lowest Score (Z-score): -6.8961 (-3.91)
Finding symmetry equivalents...
Done
918 unique interpolated peaks in FTF
Storing points...
Done
918 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.554 0.109 0.018 32.2454 4.42
2 0.269 0.943 0.884 31.6645 4.30
3 0.270 0.943 0.884 31.6641 4.29
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.245448
2 31.664519
3 31.664117
4 31.657571
5 30.678322
6 30.360026
7 30.087876
8 30.003143
9 29.998551
10 29.676152
11 29.505304
12 29.495829
13 29.139648
14 29.103335
15 29.023124
16 29.017694
17 28.878803
18 28.569857
19 28.208507
20 28.208288
21 28.051211
22 27.968164
23 27.949113
24 27.770042
25 27.718971
26 27.711934
27 27.579690
28 27.450494
29 27.411973
30 27.371173
31 27.278801
32 27.269627
33 27.190069
34 27.177532
35 26.549891
36 26.534529
37 26.500059
38 26.498869
39 26.439030
40 26.403240
41 26.092553
42 26.081944
43 26.071843
44 26.015863
45 25.948570
46 25.929083
47 25.853287
48 25.845641
49 25.829793
50 25.812561
51 25.644176
52 25.621197
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #35 of 41
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #35 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.269 0.943 0.884 +23.27 4.30 0 2 31.66/ 31.66
2 1 0.554 0.109 0.018 +22.99 4.42 6 1 32.25/ 32.25
3 4 0.996 0.565 0.011 +22.21 4.29 9 1 31.66/ 31.66
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.272696 2
2 22.989580 1
3 22.210557 1
$$
SET #18 of 32 TRIAL #36 of 41
-----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8362
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5213 (4.72)
Highest Score (Z-score): 30.7991 (4.09)
Lowest Score (Z-score): -6.35728 (-3.79)
Finding symmetry equivalents...
Done
951 unique interpolated peaks in FTF
Storing points...
Done
951 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 104 sites over 67.5% of top
104 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.738 0.989 0.977 30.8476 4.10
2 0.736 0.987 0.976 30.7949 4.09
3 0.749 0.002 0.980 30.5143 4.03
#SITES = 104: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.847647
2 30.794914
3 30.514320
4 29.923302
5 29.778784
6 29.601677
7 29.579182
8 29.558867
9 29.072471
10 28.044996
11 28.023452
12 27.917836
13 27.858729
14 27.724133
15 27.713699
16 27.712656
17 27.662614
18 27.633622
19 27.624130
20 27.616572
21 27.464465
22 27.434130
23 27.406097
24 27.367684
25 27.292939
26 27.173866
27 27.139874
28 27.080402
29 26.957784
30 26.802214
31 26.674897
32 26.666022
33 26.624693
34 26.620152
35 26.614763
36 26.552792
37 26.548038
38 26.472980
39 26.465184
40 26.445269
41 26.411344
42 26.360700
43 26.190578
44 26.179375
45 26.136048
46 26.119083
47 26.109197
48 26.098810
49 26.045847
50 26.035091
51 26.034068
52 26.018076
53 26.016607
54 25.989784
55 25.969010
56 25.938869
57 25.865394
58 25.855233
59 25.845533
60 25.757172
61 25.701606
62 25.684640
63 25.654608
64 25.650282
65 25.600027
66 25.588013
67 25.582072
68 25.582020
69 25.571611
70 25.561060
71 25.531766
72 25.507656
73 25.474376
74 25.461060
75 25.448736
76 25.442520
77 25.440162
78 25.422788
79 25.365420
80 25.263259
81 25.248681
82 25.229099
83 25.182409
84 25.116374
85 25.112706
86 25.098403
87 25.048954
88 25.040351
89 24.968243
90 24.957611
91 24.887028
92 24.875492
93 24.860766
94 24.841115
95 24.778953
96 24.775981
97 24.768535
98 24.767948
99 24.747493
100 24.694381
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #36 of 41
0% 100%
|==| DONE
Top 104 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #36 of 41
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.738 0.989 0.977 +22.70 4.10 0 4 30.85/ 30.85
2 7 0.414 0.008 0.130 +21.15 3.83 8 2 29.58/ 29.60
3 4 0.717 0.960 0.963 +21.03 3.90 1 1 29.92/ 29.92
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.704733 4
2 21.146360 2
3 21.025306 1
$$
SET #18 of 32 TRIAL #37 of 41
-----------------------------
Search Euler = 259.3 118.9 320.0, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.5605
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8207 (4.55)
Highest Score (Z-score): 30.7113 (4.16)
Lowest Score (Z-score): -6.18282 (-3.96)
Finding symmetry equivalents...
Done
939 unique interpolated peaks in FTF
Storing points...
Done
939 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 62 sites over 67.5% of top
62 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.519 0.421 0.086 30.7644 4.17
2 0.790 0.231 0.158 30.7392 4.16
3 0.519 0.421 0.086 30.7312 4.16
#SITES = 62: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.764429
2 30.739228
3 30.731201
4 30.580265
5 30.570159
6 30.226117
7 29.486104
8 29.459715
9 29.367964
10 28.896926
11 28.772926
12 28.389328
13 28.341613
14 28.211364
15 28.090246
16 28.082538
17 27.774320
18 27.692536
19 27.633802
20 27.626873
21 27.553797
22 27.515735
23 27.489868
24 27.465238
25 27.456427
26 27.144908
27 26.967301
28 26.893761
29 26.748296
30 26.449045
31 26.383877
32 26.374196
33 26.373973
34 26.335839
35 26.175299
36 26.154927
37 26.001080
38 25.974102
39 25.802534
40 25.795083
41 25.793714
42 25.781204
43 25.780627
44 25.741815
45 25.641383
46 25.632431
47 25.627590
48 25.626822
49 25.616866
50 25.596312
51 25.470764
52 25.459533
53 25.443193
54 25.421062
55 25.281730
56 25.182843
57 24.942582
58 24.905664
59 24.904601
60 24.900122
61 24.891903
62 24.663986
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #37 of 41
0% 100%
|==| DONE
Top 62 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #37 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.790 0.231 0.158 +22.05 4.16 0 1 30.74/ 30.74
2 1 0.519 0.421 0.086 +21.71 4.17 9 3 30.76/ 30.76
3 7 0.761 0.114 0.857 +21.28 3.89 8 5 29.49/ 29.49
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.046726 1
2 21.710764 3
3 21.277315 5
$$
SET #18 of 32 TRIAL #38 of 41
-----------------------------
Search Euler = 276.0 66.7 131.9, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.065
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.868 (4.92)
Highest Score (Z-score): 32.0121 (4.30)
Lowest Score (Z-score): -8.73259 (-3.99)
Finding symmetry equivalents...
Done
844 unique interpolated peaks in FTF
Storing points...
Done
844 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.666 0.464 0.987 32.0650 4.31
2 0.667 0.463 0.986 32.0436 4.31
3 0.894 0.396 0.965 30.5343 4.00
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.065002
2 32.043613
3 30.534295
4 30.524236
5 30.076539
6 30.053699
7 29.936639
8 29.935106
9 29.862087
10 29.577427
11 28.398454
12 28.398442
13 28.317000
14 28.301332
15 28.264684
16 28.223121
17 28.157800
18 28.145415
19 27.842731
20 27.741907
21 27.339629
22 27.332244
23 27.329660
24 27.325188
25 27.296479
26 27.013116
27 26.673989
28 26.613250
29 26.531658
30 26.526051
31 26.500313
32 26.449215
33 26.448249
34 25.920604
35 25.862823
36 25.816173
37 25.726721
38 25.713924
39 25.684722
40 25.429456
41 25.428911
42 25.326681
43 25.317105
44 25.242283
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #38 of 41
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #38 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.666 0.464 0.987 +21.36 4.31 0 2 32.07/ 32.07
2 4 0.370 0.809 0.841 +21.31 4.00 11 2 30.52/ 30.52
3 7 0.398 0.154 0.958 +19.83 3.88 6 2 29.94/ 29.94
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.360452 2
2 21.311430 2
3 19.833319 2
$$
SET #18 of 32 TRIAL #39 of 41
-----------------------------
Search Euler = 263.6 21.1 147.0, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.6406
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1566 (4.59)
Highest Score (Z-score): 31.7334 (4.48)
Lowest Score (Z-score): -6.14854 (-3.77)
Finding symmetry equivalents...
Done
964 unique interpolated peaks in FTF
Storing points...
Done
964 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.653 0.038 0.037 31.8643 4.51
2 0.653 0.038 0.037 31.8586 4.51
3 0.095 0.522 0.017 29.4778 3.99
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.864316
2 31.858629
3 29.477833
4 29.445258
5 29.087826
6 28.715265
7 28.458110
8 28.454933
9 28.355430
10 28.321358
11 28.313760
12 28.154388
13 27.229098
14 27.198248
15 27.184613
16 26.613541
17 26.523071
18 26.511678
19 26.507390
20 26.469870
21 26.417608
22 26.396628
23 26.358390
24 26.251225
25 26.217215
26 26.093805
27 26.052144
28 26.036282
29 26.005302
30 25.962821
31 25.960629
32 25.641595
33 25.633481
34 25.618481
35 25.583111
36 25.462487
37 25.458906
38 25.455892
39 25.447373
40 25.436668
41 25.434865
42 25.429306
43 25.426614
44 25.404889
45 25.398585
46 25.313017
47 25.306867
48 25.300448
49 25.259431
50 25.209100
51 25.172962
52 25.144536
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #39 of 41
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #39 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.653 0.038 0.037 +23.95 4.51 0 2 31.86/ 31.86
2 3 0.095 0.522 0.017 +22.55 3.99 10 4 29.48/ 29.48
3 6 0.919 0.834 0.898 +21.08 3.82 9 2 28.72/ 28.72
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.954525 2
2 22.554776 4
3 21.082740 2
$$
SET #18 of 32 TRIAL #40 of 41
-----------------------------
Search Euler = 44.3 163.9 284.2, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8166
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4998 (4.72)
Highest Score (Z-score): 34.3336 (4.84)
Lowest Score (Z-score): -6.17138 (-3.75)
Finding symmetry equivalents...
Done
916 unique interpolated peaks in FTF
Storing points...
Done
916 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.553 0.113 0.014 34.4575 4.87
2 0.552 0.113 0.014 34.4439 4.86
3 0.003 0.577 0.011 33.7675 4.72
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.457490
2 34.443918
3 33.767532
4 32.312782
5 32.267908
6 31.264682
7 31.235721
8 30.966881
9 30.952937
10 30.686108
11 30.084004
12 30.013773
13 29.959328
14 29.590202
15 29.577250
16 29.402042
17 29.342906
18 29.337152
19 29.321865
20 28.829421
21 28.822832
22 28.030158
23 27.790627
24 27.782996
25 27.753485
26 27.655866
27 27.620681
28 27.431350
29 27.420396
30 27.200122
31 27.145565
32 27.104978
33 27.090332
34 27.011779
35 27.003023
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #40 of 41
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #40 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.553 0.113 0.014 +24.93 4.87 0 2 34.46/ 34.46
2 4 0.264 0.944 0.882 +23.47 4.41 6 2 32.31/ 32.31
3 3 0.003 0.577 0.011 +23.37 4.72 10 1 33.77/ 33.77
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.927905 2
2 23.474066 2
3 23.366774 1
$$
SET #18 of 32 TRIAL #41 of 41
-----------------------------
Search Euler = 303.2 17.1 120.3, Ensemble = autoMR
ANNOTATION: RFZ=3.2 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 93.7 16.2 126.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 7.21638
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8301
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4951 (4.70)
Highest Score (Z-score): 29.3186 (3.79)
Lowest Score (Z-score): -7.67274 (-4.07)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 120 sites over 67.5% of top
120 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.621 0.008 0.053 29.4673 3.82
2 0.308 0.486 0.095 29.0733 3.74
3 0.308 0.486 0.094 29.0531 3.73
#SITES = 120: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.467313
2 29.073342
3 29.053084
4 28.598093
5 28.523496
6 28.347404
7 28.324693
8 28.038155
9 27.705692
10 27.615876
11 27.279721
12 27.202649
13 26.989254
14 26.979644
15 26.918749
16 26.913877
17 26.603634
18 26.556137
19 26.448294
20 26.437327
21 26.416888
22 26.392320
23 26.390623
24 26.356824
25 26.350609
26 26.349402
27 26.345621
28 26.328799
29 26.322671
30 26.306721
31 26.299025
32 26.294182
33 26.274423
34 26.250057
35 26.249397
36 26.232465
37 26.216846
38 26.206565
39 26.068561
40 26.009249
41 25.980421
42 25.952401
43 25.950550
44 25.904267
45 25.903362
46 25.883838
47 25.857333
48 25.853033
49 25.697166
50 25.634983
51 25.620359
52 25.602793
53 25.598950
54 25.591667
55 25.534942
56 25.530844
57 25.523749
58 25.443789
59 25.420073
60 25.361254
61 25.341351
62 25.187559
63 25.177200
64 25.171271
65 24.966852
66 24.949081
67 24.939747
68 24.938067
69 24.924368
70 24.920914
71 24.915569
72 24.848734
73 24.809334
74 24.731587
75 24.628974
76 24.522085
77 24.515928
78 24.502394
79 24.497559
80 24.491710
81 24.484073
82 24.478387
83 24.437877
84 24.412007
85 24.380692
86 24.371242
87 24.329825
88 24.260507
89 24.222605
90 24.217115
91 24.189192
92 24.186889
93 24.104254
94 24.076991
95 24.072118
96 24.064020
97 23.998881
98 23.998110
99 23.948891
100 23.945986
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #18 of 32 TRIAL #41 of 41
0% 100%
|==| DONE
Top 120 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #18 of 32 TRIAL #41 of 41
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.775 0.934 0.075 +19.89 3.62 0 1 28.52/ 28.52
2 7 0.120 0.077 0.648 +19.60 3.58 14 4 28.32/ 28.35
3 1 0.621 0.008 0.053 +19.29 3.82 4 1 29.47/ 29.47
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 19.886263 1
2 19.603118 4
3 19.285007 1
$$
------------------------------
TRANSLATION FUNCTION #19 OF 32
------------------------------
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Set #19: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
This TF set has 36 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 91.9 110.2 136.6 autoMR
3 202.1 172.1 256.5 autoMR
4 269.9 71.6 319.6 autoMR
5 89.0 67.2 321.7 autoMR
6 272.3 113.4 140.5 autoMR
7 199.7 172.7 248.8 autoMR
8 90.9 107.3 140.7 autoMR
9 94.8 110.2 145.0 autoMR
10 319.7 14.8 102.0 autoMR
11 192.8 2.4 46.8 autoMR
12 332.7 8.4 79.3 autoMR
13 93.9 69.4 316.4 autoMR
14 291.4 10.5 120.2 autoMR
15 100.8 71.6 133.5 autoMR
16 268.2 66.7 321.1 autoMR
17 214.8 8.0 25.9 autoMR
18 273.0 114.5 130.3 autoMR
19 276.4 112.6 149.9 autoMR
20 91.7 61.9 322.9 autoMR
21 92.7 113.1 132.4 autoMR
22 87.3 80.5 137.5 autoMR
23 81.2 71.9 328.2 autoMR
24 86.0 73.9 322.8 autoMR
25 43.5 171.0 266.1 autoMR
26 260.8 111.9 318.6 autoMR
27 294.5 14.5 120.8 autoMR
28 203.3 171.5 263.0 autoMR
29 125.9 5.9 112.9 autoMR
30 83.5 67.0 329.8 autoMR
31 267.2 111.2 126.6 autoMR
32 89.9 104.7 127.6 autoMR
33 95.0 115.3 146.2 autoMR
34 341.4 14.4 78.6 autoMR
35 52.4 166.1 281.8 autoMR
36 60.1 176.1 284.7 autoMR
SET #19 of 32 TRIAL #1 of 36
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8209
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.8906 (4.67)
Highest Score (Z-score): 32.2852 (3.73)
Lowest Score (Z-score): -5.72126 (-4.42)
Finding symmetry equivalents...
Done
904 unique interpolated peaks in FTF
Storing points...
Done
904 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 120 sites over 67.5% of top
120 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.749 0.889 0.389 32.4044 3.75
2 0.122 0.918 0.547 32.0717 3.68
3 0.076 0.134 0.508 31.5777 3.58
#SITES = 120: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.404369
2 32.071727
3 31.577731
4 31.528633
5 31.520000
6 31.519863
7 31.485025
8 31.419966
9 31.309256
10 31.302597
11 31.108226
12 31.106482
13 31.102857
14 31.100655
15 31.029957
16 30.984486
17 30.919867
18 30.860375
19 30.852065
20 30.794326
21 30.771103
22 30.684376
23 30.673366
24 30.564795
25 30.387796
26 30.365773
27 30.324265
28 30.303427
29 30.271246
30 30.180169
31 30.129250
32 30.117889
33 30.095062
34 29.857518
35 29.813203
36 29.706283
37 29.696051
38 29.476120
39 29.404616
40 29.353354
41 29.307320
42 29.284982
43 29.276087
44 29.109169
45 29.033431
46 29.027927
47 29.002291
48 28.905658
49 28.848153
50 28.816808
51 28.685275
52 28.632344
53 28.624863
54 28.587790
55 28.580079
56 28.579809
57 28.562605
58 28.559952
59 28.518346
60 28.516542
61 28.513096
62 28.502462
63 28.359525
64 28.273427
65 28.259199
66 28.244430
67 28.217175
68 28.123568
69 28.114143
70 28.100634
71 28.053301
72 27.977865
73 27.967657
74 27.951346
75 27.920158
76 27.911778
77 27.832259
78 27.831628
79 27.786448
80 27.777765
81 27.743018
82 27.683358
83 27.618089
84 27.574856
85 27.553072
86 27.531135
87 27.515979
88 27.503886
89 27.475498
90 27.471202
91 27.448647
92 27.372157
93 27.351515
94 27.272097
95 27.261402
96 27.248943
97 27.181132
98 27.156002
99 27.142611
100 27.142597
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #1 of 36
0% 100%
|==| DONE
Top 120 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #1 of 36
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 63 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.749 0.889 0.389 +23.66 3.75 0 1 32.40/ 32.40
2 2 0.122 0.918 0.547 +23.19 3.68 8 1 32.07/ 32.07
3 8 0.911 0.564 0.547 +23.12 3.54 10 1 31.42/ 31.42
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.661221 1
2 23.191605 1
3 23.117141 1
$$
SET #19 of 32 TRIAL #2 of 36
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1684
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2711 (4.94)
Highest Score (Z-score): 32.2567 (3.84)
Lowest Score (Z-score): -6.33056 (-3.97)
Finding symmetry equivalents...
Done
902 unique interpolated peaks in FTF
Storing points...
Done
902 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 93 sites over 67.5% of top
93 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.075 0.991 0.621 32.3574 3.86
2 0.074 0.991 0.620 32.3110 3.85
3 0.156 0.796 0.820 32.2812 3.85
#SITES = 93: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.357435
2 32.311002
3 32.281207
4 32.275005
5 31.806027
6 31.224727
7 31.197572
8 30.747223
9 30.609552
10 30.409510
11 30.374530
12 30.237422
13 30.010150
14 30.000887
15 29.999643
16 29.944679
17 29.805681
18 29.772008
19 29.608413
20 29.594890
21 29.481708
22 29.444903
23 29.422605
24 29.336998
25 29.194871
26 29.138318
27 29.109795
28 29.095358
29 29.044949
30 28.973361
31 28.902476
32 28.713537
33 28.705090
34 28.703384
35 28.556396
36 28.530838
37 28.516277
38 28.339943
39 28.237419
40 28.226916
41 28.120430
42 28.098082
43 28.057243
44 28.039645
45 28.018175
46 27.999023
47 27.962341
48 27.944523
49 27.904449
50 27.851528
51 27.815740
52 27.795660
53 27.727627
54 27.711171
55 27.628549
56 27.625607
57 27.519503
58 27.514685
59 27.510341
60 27.503847
61 27.308643
62 27.299303
63 27.297266
64 27.150254
65 27.116565
66 27.077050
67 27.067762
68 27.017250
69 26.999980
70 26.991002
71 26.989738
72 26.916988
73 26.892709
74 26.838282
75 26.773814
76 26.764928
77 26.720886
78 26.697502
79 26.643115
80 26.568893
81 26.538763
82 26.509028
83 26.499588
84 26.497508
85 26.427030
86 26.415157
87 26.394956
88 26.389059
89 26.358451
90 26.333462
91 26.290280
92 26.200766
93 26.188178
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #2 of 36
0% 100%
|==| DONE
Top 93 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #2 of 36
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.157 0.798 0.821 +23.11 3.85 0 3 32.28/ 32.28
2 2 0.074 0.991 0.620 +22.43 3.85 8 2 32.31/ 32.36
3 9 0.118 0.713 0.713 +22.16 3.51 3 1 30.61/ 30.61
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.113823 3
2 22.427056 2
3 22.156613 1
$$
SET #19 of 32 TRIAL #3 of 36
----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7055
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7024 (4.82)
Highest Score (Z-score): 31.247 (3.85)
Lowest Score (Z-score): -7.54979 (-4.20)
Finding symmetry equivalents...
Done
904 unique interpolated peaks in FTF
Storing points...
Done
904 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 105 sites over 67.5% of top
105 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.355 0.531 0.886 31.4491 3.89
2 0.212 0.801 0.316 31.2532 3.85
3 0.776 0.579 0.486 31.1892 3.84
#SITES = 105: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.449093
2 31.253174
3 31.189226
4 31.180238
5 31.085415
6 30.337599
7 30.166886
8 29.831540
9 29.827162
10 29.383888
11 29.265428
12 29.248800
13 28.533087
14 28.456012
15 28.449392
16 28.444923
17 28.329487
18 28.324722
19 28.190364
20 28.178857
21 28.123784
22 27.759643
23 27.729109
24 27.712882
25 27.710786
26 27.706391
27 27.696778
28 27.667762
29 27.653154
30 27.583373
31 27.491075
32 27.359973
33 27.359310
34 27.347042
35 27.312896
36 27.247593
37 27.226360
38 27.211678
39 27.054877
40 27.043489
41 26.987694
42 26.978024
43 26.916301
44 26.908139
45 26.835219
46 26.815641
47 26.798453
48 26.790599
49 26.781629
50 26.769139
51 26.707913
52 26.651652
53 26.624428
54 26.615858
55 26.606184
56 26.595219
57 26.592672
58 26.534652
59 26.523188
60 26.517203
61 26.503245
62 26.457778
63 26.422016
64 26.405243
65 26.393684
66 26.364478
67 26.308106
68 26.297595
69 26.235892
70 26.211732
71 26.160686
72 26.065519
73 25.982655
74 25.979851
75 25.975083
76 25.933087
77 25.928316
78 25.921311
79 25.805697
80 25.794077
81 25.793720
82 25.793405
83 25.724330
84 25.714148
85 25.657702
86 25.627251
87 25.626279
88 25.624478
89 25.600541
90 25.590002
91 25.577243
92 25.575247
93 25.571479
94 25.552578
95 25.549931
96 25.548443
97 25.539385
98 25.530186
99 25.484755
100 25.456302
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #3 of 36
0% 100%
|==| DONE
Top 105 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #3 of 36
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.355 0.531 0.886 +23.21 3.89 0 1 31.45/ 31.45
2 5 0.112 0.593 0.857 +23.18 3.81 6 1 31.09/ 31.09
3 2 0.212 0.801 0.316 +22.35 3.85 13 1 31.25/ 31.25
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.205230 1
2 23.181307 1
3 22.347539 1
$$
SET #19 of 32 TRIAL #4 of 36
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0538
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2867 (4.83)
Highest Score (Z-score): 31.909 (3.86)
Lowest Score (Z-score): -7.77855 (-4.36)
Finding symmetry equivalents...
Done
952 unique interpolated peaks in FTF
Storing points...
Done
952 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 110 sites over 67.5% of top
110 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.222 0.595 0.079 32.0652 3.89
2 0.234 0.601 0.084 31.9090 3.86
3 0.734 0.773 0.858 31.4119 3.75
#SITES = 110: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.065191
2 31.908986
3 31.411948
4 31.249358
5 31.248642
6 30.472638
7 30.463960
8 30.368744
9 30.368704
10 30.310613
11 30.145154
12 30.105220
13 29.865773
14 29.712756
15 29.666876
16 29.520848
17 29.403864
18 29.393451
19 28.938373
20 28.861856
21 28.798826
22 28.783797
23 28.709849
24 28.683980
25 28.619524
26 28.502518
27 28.500164
28 28.497688
29 28.469964
30 28.319389
31 28.278518
32 28.272407
33 28.268282
34 28.257846
35 28.216539
36 28.147735
37 28.127537
38 28.069767
39 28.046388
40 28.019665
41 28.005459
42 28.003302
43 27.956798
44 27.943178
45 27.822332
46 27.818079
47 27.752800
48 27.717396
49 27.698166
50 27.642678
51 27.537711
52 27.526538
53 27.501560
54 27.433660
55 27.433434
56 27.408531
57 27.392075
58 27.307641
59 27.301584
60 27.281121
61 27.231360
62 27.230584
63 27.204992
64 27.203883
65 27.195589
66 27.161394
67 27.156038
68 27.106744
69 27.084713
70 27.062934
71 27.061581
72 26.963783
73 26.928992
74 26.911947
75 26.868297
76 26.868115
77 26.866921
78 26.853129
79 26.832616
80 26.825733
81 26.734309
82 26.721696
83 26.706126
84 26.666537
85 26.646143
86 26.588545
87 26.516818
88 26.513893
89 26.484140
90 26.478126
91 26.418523
92 26.417891
93 26.415131
94 26.412402
95 26.327757
96 26.319407
97 26.317386
98 26.265086
99 26.258310
100 26.251956
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #4 of 36
0% 100%
|==| DONE
Top 110 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #4 of 36
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 58 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.222 0.595 0.079 +22.98 3.89 0 2 32.07/ 32.07
2 4 0.553 0.523 0.897 +22.71 3.72 9 2 31.25/ 31.25
3 3 0.734 0.773 0.858 +22.58 3.75 12 1 31.41/ 31.41
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.981446 2
2 22.714230 2
3 22.579821 1
$$
SET #19 of 32 TRIAL #5 of 36
----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6241
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1368 (4.57)
Highest Score (Z-score): 32.3241 (4.20)
Lowest Score (Z-score): -5.28631 (-4.03)
Finding symmetry equivalents...
Done
894 unique interpolated peaks in FTF
Storing points...
Done
894 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.287 0.064 0.064 32.4857 4.23
2 0.942 0.011 0.649 32.0347 4.13
3 0.943 0.013 0.650 31.9811 4.12
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.485733
2 32.034737
3 31.981056
4 31.827138
5 30.721019
6 30.707305
7 30.542146
8 30.513121
9 30.494414
10 30.360503
11 30.317474
12 29.820610
13 28.917920
14 28.524364
15 28.490465
16 28.489263
17 28.471074
18 28.440335
19 28.323216
20 28.042050
21 28.014128
22 27.934189
23 27.933847
24 27.916324
25 27.908905
26 27.696648
27 27.672537
28 27.641338
29 27.255481
30 27.241802
31 27.160587
32 27.115443
33 27.101832
34 27.082799
35 27.078932
36 27.009683
37 27.007381
38 27.003162
39 26.992584
40 26.980348
41 26.977162
42 26.974180
43 26.961632
44 26.956709
45 26.893074
46 26.876946
47 26.831655
48 26.811223
49 26.791451
50 26.779798
51 26.774287
52 26.773107
53 26.746876
54 26.742186
55 26.732522
56 26.701442
57 26.694387
58 26.667178
59 26.629342
60 26.461807
61 26.331305
62 26.324522
63 26.250958
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #5 of 36
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #5 of 36
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.368 0.459 0.102 +24.27 4.09 0 1 31.83/ 31.83
2 1 0.287 0.064 0.064 +23.52 4.23 7 1 32.49/ 32.49
3 8 0.038 0.529 0.617 +22.74 3.80 15 2 30.51/ 30.51
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.267949 1
2 23.521890 1
3 22.739354 2
$$
SET #19 of 32 TRIAL #6 of 36
----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9304
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2691 (4.68)
Highest Score (Z-score): 33.8206 (4.39)
Lowest Score (Z-score): -7.38171 (-4.41)
Finding symmetry equivalents...
Done
912 unique interpolated peaks in FTF
Storing points...
Done
912 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.414 0.056 0.007 33.9274 4.41
2 0.414 0.057 0.008 33.9188 4.41
3 0.886 0.639 0.941 31.7562 3.95
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.927371
2 33.918793
3 31.756207
4 31.481373
5 31.461946
6 31.380379
7 30.536867
8 30.458718
9 30.231741
10 30.189361
11 29.908713
12 29.761462
13 29.658398
14 29.442351
15 29.272853
16 29.106880
17 29.052624
18 28.894944
19 28.886012
20 28.842039
21 28.825569
22 28.801639
23 28.484239
24 28.474580
25 28.450792
26 28.431787
27 28.330235
28 28.328834
29 28.294283
30 28.267755
31 28.265183
32 28.185776
33 28.148352
34 28.131248
35 28.118674
36 28.007208
37 27.932773
38 27.832781
39 27.732922
40 27.685494
41 27.679833
42 27.679098
43 27.602740
44 27.586303
45 27.472733
46 27.467098
47 27.430759
48 27.425014
49 27.316683
50 27.295769
51 27.287680
52 27.232898
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #6 of 36
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #6 of 36
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.414 0.057 0.008 +24.49 4.41 0 2 33.92/ 33.93
2 4 0.390 0.079 0.061 +22.24 3.89 2 2 31.48/ 31.48
3 3 0.886 0.639 0.941 +22.23 3.95 10 1 31.76/ 31.76
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.487902 2
2 22.235584 2
3 22.233676 1
$$
SET #19 of 32 TRIAL #7 of 36
----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1813
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.487 (4.71)
Highest Score (Z-score): 32.2406 (4.19)
Lowest Score (Z-score): -6.58112 (-4.05)
Finding symmetry equivalents...
Done
882 unique interpolated peaks in FTF
Storing points...
Done
882 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 65 sites over 67.5% of top
65 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.211 0.791 0.309 32.4212 4.23
2 0.357 0.528 0.886 31.7340 4.08
3 0.116 0.585 0.862 31.1774 3.97
#SITES = 65: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.421227
2 31.734018
3 31.177420
4 31.174148
5 30.789309
6 29.671292
7 29.650475
8 29.314441
9 29.144848
10 29.135126
11 28.913726
12 28.753225
13 28.605355
14 28.585236
15 28.454083
16 28.411834
17 28.409950
18 28.304258
19 28.237180
20 28.102628
21 28.063712
22 28.060163
23 28.047283
24 28.033239
25 27.969357
26 27.961869
27 27.792275
28 27.688076
29 27.649966
30 27.406165
31 27.402566
32 27.401885
33 27.342418
34 27.300144
35 27.289140
36 26.950879
37 26.851520
38 26.839684
39 26.832563
40 26.753086
41 26.739877
42 26.738809
43 26.719532
44 26.708849
45 26.684728
46 26.666257
47 26.664090
48 26.610255
49 26.609309
50 26.602716
51 26.599713
52 26.590457
53 26.502704
54 26.497584
55 26.493495
56 26.367409
57 26.356390
58 26.328567
59 26.265905
60 26.211068
61 26.197331
62 26.196906
63 26.009882
64 25.978310
65 25.963467
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #7 of 36
0% 100%
|==| DONE
Top 65 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #7 of 36
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.211 0.791 0.309 +23.85 4.23 0 1 32.42/ 32.42
2 2 0.357 0.528 0.886 +23.42 4.08 13 1 31.73/ 31.73
3 4 0.116 0.585 0.862 +22.95 3.96 12 2 31.17/ 31.18
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.846255 1
2 23.421034 1
3 22.951299 2
$$
SET #19 of 32 TRIAL #8 of 36
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1293
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4786 (4.86)
Highest Score (Z-score): 31.3955 (3.89)
Lowest Score (Z-score): -5.75793 (-3.75)
Finding symmetry equivalents...
Done
819 unique interpolated peaks in FTF
Storing points...
Done
819 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 81 sites over 67.5% of top
81 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.115 0.719 0.714 31.4589 3.91
2 0.115 0.719 0.713 31.4437 3.90
3 0.076 0.996 0.628 30.7661 3.76
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.458853
2 31.443653
3 30.766125
4 30.763914
5 30.670790
6 30.662378
7 30.222910
8 29.852581
9 29.578105
10 29.459576
11 29.448794
12 29.440737
13 29.324435
14 29.266008
15 29.191031
16 28.825302
17 28.655431
18 28.631183
19 28.375220
20 28.320121
21 28.263885
22 28.183140
23 28.157292
24 28.147170
25 28.057822
26 28.050513
27 28.034721
28 27.980230
29 27.679663
30 27.672461
31 27.656647
32 27.576742
33 27.572132
34 27.524352
35 27.496071
36 27.425530
37 27.398895
38 27.292939
39 27.292264
40 27.148443
41 27.143579
42 27.104924
43 27.103770
44 27.090257
45 27.051599
46 27.007431
47 26.999240
48 26.934657
49 26.763637
50 26.727386
51 26.710193
52 26.659315
53 26.617624
54 26.616323
55 26.565717
56 26.549759
57 26.482810
58 26.463549
59 26.442528
60 26.433834
61 26.363719
62 26.285768
63 26.072132
64 26.009121
65 26.000902
66 25.918326
67 25.897241
68 25.803216
69 25.720685
70 25.700455
71 25.675784
72 25.655054
73 25.635141
74 25.630831
75 25.618700
76 25.450937
77 25.414627
78 25.356756
79 25.350273
80 25.347493
81 25.304099
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #8 of 36
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #8 of 36
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.115 0.719 0.714 +23.04 3.91 0 2 31.46/ 31.46
2 5 0.147 0.793 0.822 +21.85 3.74 3 3 30.67/ 30.67
3 3 0.076 0.996 0.628 +21.31 3.76 7 2 30.77/ 30.77
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.041314 2
2 21.847724 3
3 21.310621 2
$$
SET #19 of 32 TRIAL #9 of 36
----------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0744
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9157 (4.93)
Highest Score (Z-score): 31.7409 (4.02)
Lowest Score (Z-score): -7.79122 (-4.00)
Finding symmetry equivalents...
Done
775 unique interpolated peaks in FTF
Storing points...
Done
775 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.082 0.005 0.539 31.9820 4.07
2 0.086 0.310 0.961 31.2089 3.91
3 0.578 0.262 0.954 30.1342 3.70
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.982047
2 31.208914
3 30.134174
4 30.122274
5 29.965979
6 29.954878
7 29.868146
8 29.858399
9 29.761270
10 29.760739
11 29.757989
12 29.115546
13 29.059919
14 28.915414
15 28.907088
16 28.568580
17 28.185048
18 28.166406
19 28.123284
20 28.058528
21 27.689311
22 27.669537
23 27.412524
24 27.359103
25 27.358817
26 27.346549
27 27.338683
28 27.338155
29 27.291213
30 27.272500
31 27.254307
32 27.221724
33 27.107608
34 26.975848
35 26.973924
36 26.948792
37 26.947896
38 26.941631
39 26.882597
40 26.814695
41 26.765678
42 26.751557
43 26.725291
44 26.586954
45 26.553808
46 26.553785
47 26.549746
48 26.514272
49 26.430267
50 26.410470
51 26.356163
52 26.355245
53 26.335869
54 26.261230
55 26.211231
56 26.209115
57 26.087803
58 25.734906
59 25.702884
60 25.669680
61 25.644800
62 25.633260
63 25.602881
64 25.595973
65 25.534795
66 25.519106
67 25.513492
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #9 of 36
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #9 of 36
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.351 0.852 0.948 +22.51 3.64 0 2 29.87/ 29.87
2 1 0.082 0.005 0.539 +22.42 4.07 14 1 31.98/ 31.98
3 2 0.086 0.310 0.961 +21.92 3.91 10 1 31.21/ 31.21
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.508433 2
2 22.417260 1
3 21.919585 1
$$
SET #19 of 32 TRIAL #10 of 36
-----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9581
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8023 (4.62)
Highest Score (Z-score): 34.0911 (4.61)
Lowest Score (Z-score): -4.69235 (-3.79)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 33 sites over 67.5% of top
33 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.623 0.123 0.072 34.1422 4.62
2 0.554 0.125 0.693 30.9683 3.93
3 0.553 0.124 0.693 30.9587 3.93
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.142167
2 30.968344
3 30.958703
4 30.242449
5 29.786870
6 28.838949
7 28.822972
8 28.815300
9 28.627465
10 28.608740
11 28.516551
12 28.491730
13 28.465025
14 28.445091
15 28.427375
16 28.194840
17 28.185229
18 28.141090
19 28.130731
20 28.110395
21 28.102514
22 28.063978
23 28.063283
24 27.895342
25 27.895228
26 27.865264
27 27.805462
28 27.772344
29 27.667854
30 27.434540
31 27.353630
32 27.325111
33 27.233253
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #10 of 36
0% 100%
|==| DONE
Top 33 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #10 of 36
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.623 0.123 0.072 +24.10 4.62 0 1 34.14/ 34.14
2 3 0.553 0.124 0.693 +22.06 3.93 10 2 30.96/ 30.97
3 4 0.507 0.026 0.491 +20.75 3.78 12 1 30.24/ 30.24
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.104222 1
2 22.062048 2
3 20.748485 1
$$
SET #19 of 32 TRIAL #11 of 36
-----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3259
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2458 (4.66)
Highest Score (Z-score): 31.8249 (4.20)
Lowest Score (Z-score): -9.41139 (-4.64)
Finding symmetry equivalents...
Done
908 unique interpolated peaks in FTF
Storing points...
Done
908 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 69 sites over 67.5% of top
69 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.223 0.654 0.078 31.9358 4.22
2 0.223 0.653 0.078 31.8905 4.21
3 0.972 0.917 0.776 31.3737 4.10
#SITES = 69: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.935829
2 31.890509
3 31.373716
4 31.363058
5 30.780815
6 30.487953
7 30.480054
8 30.460811
9 30.316154
10 29.561490
11 29.542174
12 29.443571
13 29.283118
14 28.198862
15 28.184448
16 28.085237
17 28.065435
18 28.064585
19 28.044010
20 28.030548
21 27.981224
22 27.979163
23 27.801279
24 27.797439
25 27.578313
26 27.492414
27 27.481414
28 27.032155
29 26.983155
30 26.755352
31 26.742207
32 26.678681
33 26.643325
34 26.640049
35 26.632787
36 26.599063
37 26.581158
38 26.496140
39 26.448545
40 26.416797
41 26.413010
42 26.391916
43 26.358954
44 26.325337
45 26.279819
46 26.220316
47 26.212033
48 26.196363
49 26.190535
50 26.114454
51 26.111370
52 26.004621
53 25.974351
54 25.970210
55 25.965153
56 25.948511
57 25.942915
58 25.934647
59 25.922367
60 25.888791
61 25.882880
62 25.867947
63 25.762110
64 25.703073
65 25.659938
66 25.640297
67 25.630491
68 25.586179
69 25.554300
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #11 of 36
0% 100%
|==| DONE
Top 69 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #11 of 36
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.223 0.654 0.078 +23.43 4.22 0 2 31.94/ 31.94
2 5 0.462 0.136 0.596 +22.12 3.97 14 3 30.78/ 30.78
3 4 0.971 0.917 0.776 +21.77 4.10 13 2 31.36/ 31.37
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.434062 2
2 22.121151 3
3 21.769700 2
$$
SET #19 of 32 TRIAL #12 of 36
-----------------------------
Search Euler = 332.7 8.4 79.3, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6311
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5077 (4.64)
Highest Score (Z-score): 32.6955 (4.35)
Lowest Score (Z-score): -6.0933 (-4.01)
Finding symmetry equivalents...
Done
819 unique interpolated peaks in FTF
Storing points...
Done
819 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.617 0.114 0.050 32.7083 4.35
2 0.761 0.496 0.050 29.1351 3.58
3 0.321 0.022 0.987 28.5119 3.45
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.708280
2 29.135126
3 28.511930
4 28.503616
5 28.417422
6 28.338244
7 28.295099
8 28.265829
9 28.214983
10 28.095037
11 28.078606
12 28.054270
13 27.884772
14 27.884306
15 27.881183
16 27.859824
17 27.836785
18 27.811863
19 27.803380
20 27.791517
21 27.741097
22 27.723935
23 27.718489
24 27.691057
25 27.575508
26 27.568937
27 27.498903
28 27.493401
29 27.444905
30 27.418888
31 27.317005
32 27.246444
33 27.101460
34 27.043052
35 26.918354
36 26.893296
37 26.765863
38 26.690984
39 26.685784
40 26.458979
41 26.450534
42 26.385846
43 26.364189
44 26.254302
45 26.229202
46 26.203143
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #12 of 36
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #12 of 36
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.617 0.114 0.050 +22.33 4.35 0 1 32.71/ 32.71
2 2 0.761 0.496 0.050 +20.74 3.58 7 1 29.14/ 29.14
3 11 0.038 0.701 0.781 +20.27 3.35 11 2 28.08/ 28.10
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.326768 1
2 20.735326 1
3 20.265887 2
$$
SET #19 of 32 TRIAL #13 of 36
-----------------------------
Search Euler = 93.9 69.4 316.4, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0943
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8177 (4.49)
Highest Score (Z-score): 32.2971 (4.33)
Lowest Score (Z-score): -5.84196 (-4.15)
Finding symmetry equivalents...
Done
915 unique interpolated peaks in FTF
Storing points...
Done
915 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.653 0.641 0.904 32.5108 4.38
2 0.365 0.464 0.111 31.6550 4.19
3 0.376 0.474 0.109 31.1645 4.08
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.510776
2 31.654985
3 31.164516
4 30.861394
5 30.705380
6 30.683339
7 30.414648
8 30.413274
9 30.245559
10 30.218469
11 29.874954
12 29.676061
13 29.566348
14 29.528984
15 29.492435
16 29.482210
17 29.024124
18 28.138179
19 28.129020
20 27.975105
21 27.950005
22 27.878865
23 27.821182
24 27.775773
25 27.613837
26 27.526613
27 27.508759
28 27.488022
29 27.437568
30 27.190716
31 27.153251
32 27.118053
33 26.682159
34 26.635462
35 26.630942
36 26.532690
37 26.521304
38 26.419766
39 26.243015
40 26.236844
41 26.229929
42 26.216673
43 26.152206
44 26.138386
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #13 of 36
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #13 of 36
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.653 0.641 0.904 +24.48 4.38 0 1 32.51/ 32.51
2 2 0.365 0.464 0.111 +23.14 4.19 9 2 31.65/ 31.65
3 4 0.564 0.124 0.029 +22.79 4.02 11 1 30.86/ 30.86
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.478023 1
2 23.140638 2
3 22.791782 1
$$
SET #19 of 32 TRIAL #14 of 36
-----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.795
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1202 (4.77)
Highest Score (Z-score): 33.6467 (4.51)
Lowest Score (Z-score): -5.60247 (-3.71)
Finding symmetry equivalents...
Done
806 unique interpolated peaks in FTF
Storing points...
Done
806 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.615 0.116 0.047 33.6827 4.52
2 0.310 0.836 0.395 31.0526 3.97
3 0.311 0.836 0.395 31.0143 3.96
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.682717
2 31.052606
3 31.014314
4 30.903265
5 30.870122
6 30.251153
7 29.692535
8 29.667177
9 29.303429
10 29.181854
11 29.175871
12 28.780513
13 28.557875
14 28.552248
15 28.533162
16 28.401565
17 28.387405
18 28.332055
19 28.253221
20 27.813123
21 27.520961
22 27.212867
23 27.115922
24 27.113766
25 27.092890
26 27.079284
27 27.075628
28 26.964433
29 26.941228
30 26.907600
31 26.886332
32 26.865869
33 26.805050
34 26.797231
35 26.765662
36 26.750212
37 26.722363
38 26.721067
39 26.716826
40 26.686117
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #14 of 36
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #14 of 36
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.210 0.026 0.487 +22.62 3.93 0 2 30.87/ 30.90
2 1 0.615 0.116 0.047 +22.56 4.52 15 1 33.68/ 33.68
3 3 0.311 0.836 0.395 +21.41 3.96 6 2 31.01/ 31.05
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.620793 2
2 22.562496 1
3 21.413464 2
$$
SET #19 of 32 TRIAL #15 of 36
-----------------------------
Search Euler = 100.8 71.6 133.5, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.27
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0232 (4.77)
Highest Score (Z-score): 32.3202 (4.25)
Lowest Score (Z-score): -8.31339 (-4.26)
Finding symmetry equivalents...
Done
821 unique interpolated peaks in FTF
Storing points...
Done
821 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.431 0.209 0.111 32.3962 4.27
2 0.433 0.208 0.111 32.3798 4.26
3 0.225 0.546 0.951 32.2888 4.25
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.396166
2 32.379788
3 32.288803
4 32.073693
5 32.042254
6 30.978372
7 30.903666
8 30.893037
9 30.708002
10 30.598008
11 30.555640
12 30.051299
13 29.775725
14 29.696825
15 29.687080
16 29.594636
17 29.160926
18 29.120748
19 29.031548
20 29.020039
21 28.882039
22 28.711300
23 28.243090
24 28.180105
25 28.166544
26 28.138944
27 28.107008
28 27.982890
29 27.471480
30 27.306149
31 27.240653
32 27.223748
33 27.112798
34 26.940169
35 26.930387
36 26.880398
37 26.869267
38 26.854327
39 26.844500
40 26.827806
41 26.723525
42 26.642137
43 26.525021
44 26.517821
45 26.511114
46 26.504699
47 26.502503
48 26.445157
49 26.322630
50 26.301119
51 26.277529
52 26.256560
53 26.242541
54 26.171780
55 26.164029
56 26.127956
57 26.074789
58 26.047196
59 26.029617
60 26.026235
61 26.019140
62 25.981506
63 25.971014
64 25.959243
65 25.956992
66 25.949272
67 25.923632
68 25.902280
69 25.866815
70 25.826954
71 25.795170
72 25.779037
73 25.775406
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #15 of 36
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #15 of 36
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.225 0.546 0.951 +23.19 4.25 0 1 32.29/ 32.29
2 5 0.438 0.141 0.082 +22.83 4.19 11 3 32.04/ 32.07
3 2 0.433 0.208 0.111 +22.71 4.26 11 2 32.38/ 32.40
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.188057 1
2 22.832171 3
3 22.708619 2
$$
SET #19 of 32 TRIAL #16 of 36
-----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6756
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.38 (4.94)
Highest Score (Z-score): 29.7553 (3.72)
Lowest Score (Z-score): -10.7887 (-4.49)
Finding symmetry equivalents...
Done
976 unique interpolated peaks in FTF
Storing points...
Done
976 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 135 sites over 67.5% of top
135 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.592 0.919 0.143 29.8085 3.73
2 0.592 0.919 0.143 29.8022 3.73
3 0.230 0.598 0.081 29.7570 3.72
#SITES = 135: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.808542
2 29.802203
3 29.756970
4 29.738642
5 29.413598
6 29.370435
7 29.285979
8 29.245177
9 28.908011
10 28.802212
11 28.800531
12 28.776126
13 28.774465
14 28.372688
15 28.352013
16 28.323765
17 28.304333
18 28.291181
19 28.245069
20 28.239130
21 27.706654
22 27.696836
23 27.557558
24 27.555210
25 27.550299
26 27.540078
27 27.488955
28 27.308599
29 27.303095
30 27.302663
31 27.222267
32 27.118811
33 27.117062
34 27.109447
35 27.081344
36 27.056565
37 26.882384
38 26.852708
39 26.843009
40 26.770512
41 26.685978
42 26.582425
43 26.547963
44 26.501738
45 26.494763
46 26.494620
47 26.470623
48 26.400514
49 26.394429
50 26.387612
51 26.384437
52 26.374642
53 26.235019
54 26.199916
55 26.092984
56 26.062584
57 26.031195
58 26.017756
59 26.011950
60 25.896957
61 25.839588
62 25.820256
63 25.798354
64 25.768853
65 25.763466
66 25.746800
67 25.744409
68 25.721708
69 25.711828
70 25.709704
71 25.676795
72 25.646739
73 25.567298
74 25.435746
75 25.417059
76 25.416398
77 25.348000
78 25.311572
79 25.279270
80 25.277357
81 25.266037
82 25.254274
83 25.246711
84 25.233849
85 25.177249
86 25.076075
87 25.059005
88 25.052026
89 25.044081
90 25.036273
91 25.032072
92 25.008870
93 24.997889
94 24.994041
95 24.985111
96 24.977740
97 24.970119
98 24.945703
99 24.775051
100 24.773297
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #16 of 36
0% 100%
|==| DONE
Top 135 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #16 of 36
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 70 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.592 0.919 0.143 +21.15 3.73 0 2 29.80/ 29.81
2 5 0.025 0.746 0.873 +20.88 3.65 12 3 29.41/ 29.41
3 7 0.733 0.770 0.856 +20.57 3.63 9 2 29.29/ 29.29
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.153422 2
2 20.877573 3
3 20.567353 2
$$
SET #19 of 32 TRIAL #17 of 36
-----------------------------
Search Euler = 214.8 8.0 25.9, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.371
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9375 (4.64)
Highest Score (Z-score): 32.5793 (4.45)
Lowest Score (Z-score): -9.41755 (-4.60)
Finding symmetry equivalents...
Done
909 unique interpolated peaks in FTF
Storing points...
Done
909 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.219 0.654 0.074 32.7696 4.49
2 0.434 0.121 0.592 32.0356 4.33
3 0.436 0.122 0.593 32.0233 4.33
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.769624
2 32.035598
3 32.023298
4 31.549305
5 31.334158
6 30.626495
7 30.600488
8 30.257660
9 30.220317
10 30.035949
11 29.106937
12 28.767706
13 28.731370
14 28.632717
15 28.295270
16 28.279420
17 27.970548
18 27.886976
19 27.849620
20 27.573453
21 27.490484
22 27.353962
23 27.326073
24 27.175295
25 27.152945
26 26.923035
27 26.890372
28 26.837276
29 26.747786
30 26.744966
31 26.691512
32 26.679149
33 26.588081
34 26.512669
35 26.497474
36 26.464586
37 26.457275
38 26.433447
39 26.366591
40 26.364663
41 26.209051
42 26.205997
43 26.176774
44 26.103762
45 26.094654
46 26.013952
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #17 of 36
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #17 of 36
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.219 0.654 0.074 +24.53 4.49 0 1 32.77/ 32.77
2 4 0.187 0.295 0.900 +23.39 4.23 8 1 31.55/ 31.55
3 2 0.434 0.121 0.592 +22.80 4.33 14 2 32.04/ 32.04
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.525417 1
2 23.387342 1
3 22.804704 2
$$
SET #19 of 32 TRIAL #18 of 36
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.576
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2358 (4.68)
Highest Score (Z-score): 36.6051 (5.21)
Lowest Score (Z-score): -7.3246 (-4.18)
Finding symmetry equivalents...
Done
853 unique interpolated peaks in FTF
Storing points...
Done
853 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.394 0.071 0.056 36.6739 5.22
2 0.824 0.747 0.850 31.3771 4.09
3 0.829 0.135 0.908 30.9153 3.99
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.673853
2 31.377133
3 30.915293
4 30.885894
5 30.100474
6 29.689513
7 29.668533
8 29.663114
9 29.419086
10 29.401289
11 29.118428
12 29.083668
13 28.804173
14 28.781746
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #18 of 36
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #18 of 36
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 9 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.394 0.071 0.056 +27.12 5.22 0 1 36.67/ 36.67
2 3 0.829 0.135 0.908 +22.34 3.99 10 2 30.92/ 30.92
3 2 0.824 0.747 0.850 +22.30 4.09 10 1 31.38/ 31.38
#SITES = 9: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.120202 1
2 22.340540 2
3 22.295696 1
$$
SET #19 of 32 TRIAL #19 of 36
-----------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7032
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.982 (4.78)
Highest Score (Z-score): 29.7441 (3.71)
Lowest Score (Z-score): -6.25232 (-3.81)
Finding symmetry equivalents...
Done
949 unique interpolated peaks in FTF
Storing points...
Done
949 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 148 sites over 67.5% of top
148 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.566 0.573 0.519 29.7957 3.73
2 0.566 0.573 0.519 29.7864 3.72
3 0.155 0.330 0.980 29.6219 3.69
#SITES = 148: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.795662
2 29.786404
3 29.621882
4 29.548097
5 29.271869
6 29.180891
7 29.175603
8 28.648838
9 28.592671
10 28.557206
11 28.216606
12 28.194557
13 27.826726
14 27.793792
15 27.718053
16 27.713622
17 27.569394
18 27.351786
19 27.330459
20 27.318643
21 27.311881
22 27.297413
23 27.295002
24 27.290203
25 27.283435
26 27.257567
27 27.159355
28 27.144089
29 27.128378
30 27.072757
31 27.045435
32 27.041152
33 27.019829
34 26.995894
35 26.994246
36 26.980806
37 26.844222
38 26.835785
39 26.834397
40 26.826006
41 26.807136
42 26.788640
43 26.761354
44 26.697264
45 26.638549
46 26.636550
47 26.517530
48 26.507065
49 26.438213
50 26.406777
51 26.403146
52 26.395884
53 26.370474
54 26.364626
55 26.343755
56 26.340983
57 26.316551
58 26.269794
59 26.267247
60 26.265704
61 26.239406
62 26.234255
63 26.203462
64 26.194396
65 26.162682
66 25.884060
67 25.873447
68 25.871756
69 25.869287
70 25.826210
71 25.800279
72 25.783641
73 25.783440
74 25.768704
75 25.719923
76 25.620170
77 25.583598
78 25.580230
79 25.556316
80 25.537786
81 25.532528
82 25.524503
83 25.520161
84 25.513072
85 25.504218
86 25.500948
87 25.492034
88 25.474905
89 25.382507
90 25.364990
91 25.351116
92 25.321734
93 25.318494
94 25.280923
95 25.268759
96 25.252027
97 25.228816
98 25.210270
99 25.083542
100 25.017871
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #19 of 36
0% 100%
|==| DONE
Top 148 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #19 of 36
0% 100%
|===========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 80 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.433 0.069 0.019 +20.52 3.67 0 3 29.55/ 29.55
2 2 0.566 0.573 0.519 +20.20 3.72 14 2 29.79/ 29.80
3 16 0.662 0.084 0.048 +19.60 3.29 5 2 27.71/ 27.72
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.521817 3
2 20.196426 2
3 19.604692 2
$$
SET #19 of 32 TRIAL #20 of 36
-----------------------------
Search Euler = 91.7 61.9 322.9, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2688
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2459 (4.49)
Highest Score (Z-score): 31.1704 (4.21)
Lowest Score (Z-score): -5.45169 (-3.94)
Finding symmetry equivalents...
Done
861 unique interpolated peaks in FTF
Storing points...
Done
861 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.285 0.061 0.065 31.2334 4.23
2 0.937 0.993 0.644 30.6018 4.09
3 0.937 0.992 0.643 30.5866 4.08
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.233373
2 30.601814
3 30.586621
4 30.253190
5 30.233214
6 29.701626
7 29.672673
8 29.398163
9 29.081550
10 28.760266
11 28.636814
12 28.604810
13 28.202800
14 27.850014
15 27.841554
16 27.714631
17 27.568968
18 27.564863
19 27.456394
20 27.361976
21 27.289029
22 27.286898
23 27.250002
24 27.113350
25 27.112651
26 27.005336
27 26.999285
28 26.575685
29 26.500744
30 26.476218
31 26.252222
32 26.239028
33 26.217930
34 26.210482
35 26.107305
36 25.736873
37 25.703409
38 25.671315
39 25.652486
40 25.650718
41 25.556719
42 25.423856
43 25.384705
44 25.370206
45 25.313384
46 25.303955
47 25.232707
48 25.221055
49 25.217008
50 25.211958
51 25.194620
52 25.168418
53 25.141321
54 25.121164
55 25.109842
56 25.098598
57 25.063998
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #20 of 36
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #20 of 36
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.374 0.465 0.107 +22.71 4.01 0 2 30.25/ 30.25
2 1 0.285 0.061 0.065 +22.49 4.23 7 1 31.23/ 31.23
3 3 0.937 0.992 0.643 +21.41 4.08 13 2 30.59/ 30.60
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.713096 2
2 22.492738 1
3 21.413977 2
$$
SET #19 of 32 TRIAL #21 of 36
-----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4874
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.778 (5.02)
Highest Score (Z-score): 29.3105 (3.69)
Lowest Score (Z-score): -8.1712 (-3.78)
Finding symmetry equivalents...
Done
805 unique interpolated peaks in FTF
Storing points...
Done
805 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 121 sites over 67.5% of top
121 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.885 0.456 0.719 29.4717 3.73
2 0.884 0.455 0.719 29.4399 3.72
3 0.086 0.989 0.617 28.5861 3.55
#SITES = 121: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.471665
2 29.439851
3 28.586096
4 28.557725
5 28.534685
6 28.525218
7 28.403791
8 28.388026
9 28.281564
10 28.245774
11 27.937837
12 27.903659
13 27.891100
14 27.745279
15 27.700736
16 27.493015
17 27.299597
18 27.289849
19 27.132607
20 27.129745
21 26.829567
22 26.818697
23 26.760181
24 26.669591
25 26.644167
26 26.598415
27 26.579435
28 26.483659
29 26.467775
30 26.271899
31 26.262269
32 26.256543
33 26.252407
34 26.228918
35 26.108641
36 26.097365
37 26.089757
38 26.078429
39 26.064637
40 26.030971
41 26.020807
42 25.919921
43 25.864175
44 25.799518
45 25.780225
46 25.757120
47 25.754990
48 25.753377
49 25.729820
50 25.721960
51 25.651520
52 25.623850
53 25.535659
54 25.506903
55 25.505782
56 25.490072
57 25.480570
58 25.332777
59 25.276708
60 25.233171
61 25.195245
62 25.188445
63 25.140755
64 25.104065
65 25.042385
66 25.014091
67 24.948278
68 24.927637
69 24.901223
70 24.885983
71 24.860278
72 24.784307
73 24.749356
74 24.741339
75 24.666407
76 24.652772
77 24.597491
78 24.584594
79 24.582220
80 24.571247
81 24.551757
82 24.535676
83 24.497522
84 24.497235
85 24.456626
86 24.447722
87 24.329106
88 24.319254
89 24.317062
90 24.250862
91 24.222682
92 24.143600
93 24.132785
94 24.127821
95 24.127584
96 24.109604
97 24.054566
98 24.040548
99 24.040321
100 24.015065
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #21 of 36
0% 100%
|==| DONE
Top 121 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #21 of 36
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 68 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.885 0.456 0.719 +19.67 3.73 0 2 29.47/ 29.47
2 6 0.440 0.829 0.841 +19.43 3.54 10 3 28.53/ 28.53
3 9 0.200 0.698 0.056 +19.18 3.49 9 1 28.28/ 28.28
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 19.674474 2
2 19.427155 3
3 19.175538 1
$$
SET #19 of 32 TRIAL #22 of 36
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4735
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3242 (4.80)
Highest Score (Z-score): 30.629 (4.02)
Lowest Score (Z-score): -7.53178 (-3.93)
Finding symmetry equivalents...
Done
830 unique interpolated peaks in FTF
Storing points...
Done
830 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.436 0.216 0.102 30.7038 4.04
2 0.435 0.216 0.101 30.6737 4.03
3 0.161 0.291 0.138 30.5811 4.01
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.703820
2 30.673689
3 30.581115
4 30.350955
5 30.097431
6 28.815991
7 27.900116
8 27.817941
9 27.809064
10 27.797157
11 27.769130
12 27.761542
13 27.713118
14 27.682143
15 27.671771
16 27.489055
17 27.461445
18 27.292961
19 27.267056
20 27.054830
21 27.047786
22 26.925523
23 26.916126
24 26.915126
25 26.794604
26 26.746248
27 26.733166
28 26.622128
29 26.571421
30 26.567989
31 26.554955
32 26.425532
33 26.365038
34 26.297587
35 26.292571
36 26.283608
37 26.228912
38 26.209556
39 26.108027
40 26.056513
41 26.045864
42 26.008049
43 25.961192
44 25.946663
45 25.929020
46 25.915636
47 25.697270
48 25.674643
49 25.657897
50 25.638501
51 25.635476
52 25.618179
53 25.591376
54 25.332570
55 25.246160
56 25.224956
57 25.222465
58 25.184663
59 25.097627
60 25.087608
61 25.084920
62 25.083384
63 25.082325
64 25.004074
65 24.994156
66 24.927304
67 24.925083
68 24.813923
69 24.813294
70 24.800293
71 24.770764
72 24.767934
73 24.764961
74 24.756048
75 24.657475
76 24.600309
77 24.557568
78 24.557092
79 24.537899
80 24.436500
81 24.434600
82 24.421563
83 24.415047
84 24.413269
85 24.410317
86 24.406048
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #22 of 36
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #22 of 36
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.435 0.216 0.101 +21.96 4.03 0 2 30.67/ 30.70
2 4 0.646 0.077 0.018 +21.77 3.97 7 1 30.35/ 30.35
3 3 0.161 0.291 0.138 +21.24 4.01 7 2 30.58/ 30.58
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.955660 2
2 21.774299 1
3 21.238814 2
$$
SET #19 of 32 TRIAL #23 of 36
-----------------------------
Search Euler = 81.2 71.9 328.2, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.006
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5649 (4.69)
Highest Score (Z-score): 33.5122 (4.68)
Lowest Score (Z-score): -6.8474 (-3.93)
Finding symmetry equivalents...
Done
860 unique interpolated peaks in FTF
Storing points...
Done
860 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.963 0.046 0.662 33.6793 4.71
2 0.964 0.046 0.662 33.6567 4.71
3 0.564 0.154 0.068 29.4576 3.81
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.679250
2 33.656663
3 29.457565
4 29.384051
5 29.367630
6 29.365391
7 29.213516
8 29.209788
9 29.054635
10 28.812828
11 28.797896
12 28.739316
13 28.534763
14 28.502395
15 28.497290
16 28.406236
17 28.392922
18 28.072227
19 27.783129
20 27.625397
21 27.613655
22 27.472744
23 27.408078
24 27.095965
25 27.071187
26 27.015195
27 26.850056
28 26.842652
29 26.836655
30 26.681889
31 26.660121
32 26.599508
33 26.507965
34 26.494677
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #23 of 36
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #23 of 36
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.963 0.046 0.662 +23.30 4.71 0 2 33.68/ 33.68
2 8 0.027 0.551 0.167 +21.11 3.76 15 1 29.21/ 29.21
3 5 0.280 0.042 0.047 +20.71 3.80 12 2 29.37/ 29.37
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.301492 2
2 21.107287 1
3 20.710015 2
$$
SET #19 of 32 TRIAL #24 of 36
-----------------------------
Search Euler = 86.0 73.9 322.8, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7622
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7943 (4.63)
Highest Score (Z-score): 31.557 (4.27)
Lowest Score (Z-score): -5.97417 (-3.84)
Finding symmetry equivalents...
Done
954 unique interpolated peaks in FTF
Storing points...
Done
954 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.955 0.045 0.661 31.7470 4.31
2 0.371 0.451 0.091 30.9261 4.13
3 0.058 0.022 0.070 29.9911 3.93
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.746981
2 30.926097
3 29.991111
4 29.990113
5 29.125526
6 28.802292
7 28.780985
8 28.511347
9 28.495125
10 28.274153
11 28.270354
12 28.062870
13 27.841794
14 27.817994
15 27.811982
16 27.684095
17 27.569454
18 27.457813
19 27.366914
20 27.183521
21 27.134057
22 26.970853
23 26.821373
24 26.756683
25 26.752816
26 26.645770
27 26.564694
28 26.542600
29 26.187018
30 26.120872
31 26.101419
32 26.037649
33 26.012102
34 25.980738
35 25.896439
36 25.791974
37 25.784900
38 25.783245
39 25.779504
40 25.758281
41 25.691748
42 25.683546
43 25.624098
44 25.528820
45 25.461047
46 25.411832
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #24 of 36
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #24 of 36
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.371 0.451 0.091 +22.39 4.13 0 1 30.93/ 30.93
2 1 0.955 0.045 0.661 +21.83 4.31 12 1 31.75/ 31.75
3 4 0.058 0.023 0.070 +21.19 3.93 8 2 29.99/ 29.99
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.390983 1
2 21.825731 1
3 21.193353 2
$$
SET #19 of 32 TRIAL #25 of 36
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2549
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3542 (4.78)
Highest Score (Z-score): 31.6538 (4.25)
Lowest Score (Z-score): -6.79989 (-3.80)
Finding symmetry equivalents...
Done
855 unique interpolated peaks in FTF
Storing points...
Done
855 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.713 0.057 0.069 31.8497 4.29
2 0.714 0.059 0.069 31.8396 4.28
3 0.095 0.108 0.631 30.3642 3.98
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.849659
2 31.839612
3 30.364216
4 29.804376
5 29.780136
6 29.574220
7 28.997945
8 28.514409
9 28.500627
10 28.147037
11 27.638070
12 27.606054
13 27.181534
14 27.019926
15 27.007831
16 26.907356
17 26.883620
18 26.735302
19 26.734951
20 26.454904
21 26.443359
22 26.372110
23 26.281818
24 26.062676
25 26.058204
26 25.978094
27 25.902469
28 25.837410
29 25.827133
30 25.814824
31 25.683103
32 25.672588
33 25.648685
34 25.623234
35 25.589065
36 25.567063
37 25.563678
38 25.511080
39 25.506876
40 25.479918
41 25.462078
42 25.382432
43 25.362065
44 25.301807
45 25.282897
46 25.282863
47 25.276057
48 25.244646
49 25.224816
50 25.220242
51 25.212535
52 25.192704
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #25 of 36
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #25 of 36
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.714 0.059 0.069 +23.17 4.28 0 2 31.84/ 31.85
2 3 0.095 0.108 0.631 +21.01 3.98 15 1 30.36/ 30.36
3 5 0.736 0.134 0.532 +20.54 3.85 12 2 29.78/ 29.80
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.168076 2
2 21.011684 1
3 20.537321 2
$$
SET #19 of 32 TRIAL #26 of 36
-----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0611
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2026 (4.85)
Highest Score (Z-score): 33.3016 (4.56)
Lowest Score (Z-score): -10.1064 (-4.40)
Finding symmetry equivalents...
Done
793 unique interpolated peaks in FTF
Storing points...
Done
793 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 31 sites over 67.5% of top
31 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.506 0.970 0.977 33.3689 4.57
2 0.504 0.984 0.986 33.0288 4.50
3 0.514 0.005 0.994 32.6704 4.43
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.368934
2 33.028773
3 32.670430
4 32.328388
5 32.240980
6 32.222583
7 31.315815
8 30.569503
9 30.562470
10 29.197332
11 29.174647
12 28.787992
13 28.721232
14 28.701016
15 28.677512
16 28.625270
17 27.423383
18 27.405902
19 27.079195
20 27.014968
21 26.891758
22 26.838275
23 26.818524
24 26.618874
25 26.601908
26 26.600437
27 26.551159
28 26.353906
29 26.288612
30 26.244884
31 26.197231
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #26 of 36
0% 100%
|==| DONE
Top 31 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #26 of 36
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.506 0.970 0.977 +24.03 4.57 0 3 33.37/ 33.37
2 4 0.711 0.858 0.969 +22.67 4.36 6 1 32.33/ 32.33
3 6 0.531 0.052 0.017 +22.57 4.34 2 2 32.22/ 32.24
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.030497 3
2 22.672355 1
3 22.574040 2
$$
SET #19 of 32 TRIAL #27 of 36
-----------------------------
Search Euler = 294.5 14.5 120.8, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6041
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5086 (4.73)
Highest Score (Z-score): 32.5175 (4.44)
Lowest Score (Z-score): -7.16628 (-3.95)
Finding symmetry equivalents...
Done
883 unique interpolated peaks in FTF
Storing points...
Done
883 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.617 0.120 0.056 32.6151 4.46
2 0.314 0.834 0.394 31.7430 4.28
3 0.314 0.835 0.395 31.7189 4.27
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.615120
2 31.743027
3 31.718900
4 29.023612
5 28.713637
6 28.504721
7 28.465265
8 28.132408
9 27.762840
10 27.741949
11 27.564816
12 27.462559
13 27.325900
14 27.261707
15 26.975361
16 26.964601
17 26.959796
18 26.744509
19 26.708410
20 26.677756
21 26.645238
22 26.606952
23 26.580567
24 26.483253
25 26.456632
26 26.452131
27 26.441547
28 26.440395
29 26.423280
30 26.413131
31 26.385794
32 26.370799
33 26.307566
34 26.268765
35 26.030640
36 26.008569
37 25.975068
38 25.906831
39 25.868579
40 25.859747
41 25.841921
42 25.823820
43 25.759385
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #27 of 36
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #27 of 36
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.314 0.834 0.394 +22.26 4.28 0 2 31.74/ 31.74
2 1 0.617 0.120 0.056 +21.51 4.46 13 1 32.62/ 32.62
3 4 0.216 0.032 0.482 +20.77 3.70 6 1 29.02/ 29.02
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.257070 2
2 21.512946 1
3 20.765245 1
$$
SET #19 of 32 TRIAL #28 of 36
-----------------------------
Search Euler = 203.3 171.5 263.0, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3774
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.368 (4.91)
Highest Score (Z-score): 29.9752 (3.99)
Lowest Score (Z-score): -11.6646 (-4.49)
Finding symmetry equivalents...
Done
890 unique interpolated peaks in FTF
Storing points...
Done
890 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.765 0.571 0.484 30.0996 4.02
2 0.254 0.488 0.024 28.8964 3.77
3 0.816 0.984 0.082 28.5687 3.71
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.099572
2 28.896421
3 28.568704
4 27.934737
5 27.854416
6 27.843648
7 27.690107
8 27.498353
9 27.405804
10 27.384250
11 27.375895
12 27.374729
13 27.337466
14 26.942863
15 26.452127
16 26.333702
17 26.328736
18 26.305028
19 26.290395
20 25.984902
21 25.969652
22 25.940731
23 25.888195
24 25.856892
25 25.824768
26 25.781526
27 25.781360
28 25.589977
29 25.492243
30 25.486366
31 25.475670
32 25.455310
33 25.362100
34 25.353457
35 25.154707
36 25.139436
37 25.077699
38 24.998772
39 24.967893
40 24.940624
41 24.921552
42 24.831425
43 24.813451
44 24.755976
45 24.747657
46 24.725016
47 24.617940
48 24.606419
49 24.525882
50 24.519385
51 24.470912
52 24.464693
53 24.460822
54 24.434279
55 24.413629
56 24.404678
57 24.393716
58 24.334032
59 24.293984
60 24.243442
61 24.163081
62 24.127798
63 24.079468
64 24.064546
65 24.059926
66 24.019135
67 24.016685
68 24.012044
69 24.005417
70 23.995255
71 23.945025
72 23.925784
73 23.874262
74 23.855356
75 23.854610
76 23.811108
77 23.809749
78 23.797383
79 23.789383
80 23.772022
81 23.768573
82 23.763036
83 23.727154
84 23.704925
85 23.693629
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #28 of 36
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #28 of 36
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.254 0.488 0.024 +21.06 3.77 0 1 28.90/ 28.90
2 1 0.765 0.571 0.484 +20.67 4.02 15 1 30.10/ 30.10
3 7 0.105 0.603 0.855 +19.64 3.53 7 1 27.69/ 27.69
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.056483 1
2 20.674165 1
3 19.643742 1
$$
SET #19 of 32 TRIAL #29 of 36
-----------------------------
Search Euler = 125.9 5.9 112.9, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6473
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9422 (4.80)
Highest Score (Z-score): 30.184 (4.01)
Lowest Score (Z-score): -11.9171 (-4.77)
Finding symmetry equivalents...
Done
915 unique interpolated peaks in FTF
Storing points...
Done
915 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.931 0.133 0.610 30.2681 4.03
2 0.470 0.136 0.603 30.1924 4.01
3 0.225 0.654 0.076 29.9804 3.97
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.268057
2 30.192441
3 29.980449
4 29.912797
5 29.766428
6 29.007423
7 28.762140
8 27.909688
9 27.908253
10 27.688443
11 27.631129
12 27.503557
13 27.413144
14 27.190508
15 26.769224
16 26.755095
17 26.392964
18 26.377762
19 26.322398
20 26.294043
21 26.292803
22 26.213010
23 26.193598
24 26.071586
25 26.019433
26 25.937607
27 25.800937
28 25.783086
29 25.617418
30 25.536840
31 25.462861
32 25.456174
33 25.395453
34 25.388664
35 25.347385
36 25.337331
37 25.336672
38 25.291403
39 25.290070
40 25.285854
41 25.232784
42 25.167343
43 25.146679
44 25.122420
45 25.115080
46 25.073716
47 25.042663
48 25.030248
49 24.974545
50 24.967304
51 24.917821
52 24.910618
53 24.902742
54 24.844037
55 24.603340
56 24.592517
57 24.591341
58 24.586278
59 24.375278
60 24.363181
61 24.342408
62 24.341652
63 24.337983
64 24.325556
65 24.316071
66 24.312913
67 24.287437
68 24.221619
69 24.069568
70 24.057507
71 24.051569
72 24.034456
73 24.000379
74 23.990849
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #29 of 36
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #29 of 36
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.470 0.136 0.603 +21.31 4.01 0 1 30.19/ 30.19
2 3 0.225 0.654 0.076 +20.98 3.97 14 3 29.98/ 29.98
3 5 0.191 0.158 0.137 +20.78 3.93 14 1 29.77/ 29.77
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.311366 1
2 20.978525 3
3 20.780335 1
$$
SET #19 of 32 TRIAL #30 of 36
-----------------------------
Search Euler = 83.5 67.0 329.8, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9132
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2313 (4.66)
Highest Score (Z-score): 30.9134 (4.22)
Lowest Score (Z-score): -6.93997 (-3.90)
Finding symmetry equivalents...
Done
870 unique interpolated peaks in FTF
Storing points...
Done
870 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.283 0.045 0.049 31.0501 4.25
2 0.284 0.046 0.049 30.9941 4.24
3 0.954 0.027 0.655 30.5736 4.15
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.050108
2 30.994114
3 30.573608
4 29.517969
5 28.475980
6 28.454047
7 27.879148
8 27.852398
9 27.787284
10 27.774549
11 27.703607
12 27.608355
13 27.598844
14 27.580530
15 27.437659
16 27.404124
17 27.290834
18 27.190076
19 27.189980
20 27.054767
21 27.046276
22 27.014880
23 26.802172
24 26.741531
25 26.730934
26 26.515734
27 26.503687
28 26.291390
29 26.234503
30 25.915474
31 25.903952
32 25.886608
33 25.837059
34 25.806948
35 25.766367
36 25.745635
37 25.736864
38 25.702401
39 25.653117
40 25.626883
41 25.572618
42 25.522540
43 25.504975
44 25.446254
45 25.438888
46 25.375867
47 25.326606
48 25.272188
49 25.259180
50 25.237627
51 25.217983
52 25.211711
53 25.198185
54 25.028779
55 25.019061
56 24.993943
57 24.976581
58 24.973773
59 24.953644
60 24.927212
61 24.910189
62 24.910101
63 24.904224
64 24.891607
65 24.842883
66 24.842298
67 24.835302
68 24.814993
69 24.784944
70 24.764879
71 24.740278
72 24.706764
73 24.680902
74 24.666852
75 24.652146
76 24.622648
77 24.615775
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #30 of 36
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #30 of 36
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.283 0.045 0.049 +22.18 4.25 0 2 31.05/ 31.05
2 3 0.954 0.027 0.655 +20.54 4.15 12 1 30.57/ 30.57
3 4 0.564 0.160 0.070 +20.22 3.92 5 1 29.52/ 29.52
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.180513 2
2 20.540460 1
3 20.217616 1
$$
SET #19 of 32 TRIAL #31 of 36
-----------------------------
Search Euler = 267.2 111.2 126.6, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9971
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4553 (4.65)
Highest Score (Z-score): 34.86 (5.03)
Lowest Score (Z-score): -6.67868 (-3.90)
Finding symmetry equivalents...
Done
796 unique interpolated peaks in FTF
Storing points...
Done
796 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 8 sites over 67.5% of top
8 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.389 0.069 0.049 34.9050 5.04
2 0.607 0.952 0.020 30.1470 4.02
3 0.821 0.122 0.907 29.5368 3.89
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.904963
2 30.147026
3 29.536791
4 29.146993
5 28.556233
6 28.011131
7 27.981890
8 27.557220
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #31 of 36
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #31 of 36
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 7 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.389 0.069 0.049 +25.58 5.04 0 1 34.90/ 34.90
2 3 0.821 0.122 0.907 +21.11 3.89 10 1 29.54/ 29.54
3 2 0.607 0.952 0.020 +20.83 4.02 6 1 30.15/ 30.15
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.583463 1
2 21.110898 1
3 20.831302 1
$$
SET #19 of 32 TRIAL #32 of 36
-----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7309
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9621 (4.89)
Highest Score (Z-score): 29.6493 (3.82)
Lowest Score (Z-score): -8.09962 (-3.90)
Finding symmetry equivalents...
Done
820 unique interpolated peaks in FTF
Storing points...
Done
820 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 105 sites over 67.5% of top
105 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.436 0.829 0.835 29.7602 3.84
2 0.473 0.007 0.103 29.7530 3.84
3 0.473 0.007 0.103 29.7426 3.84
#SITES = 105: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.760170
2 29.752957
3 29.742563
4 29.731773
5 29.723989
6 28.878693
7 28.259479
8 28.259141
9 28.150455
10 28.096616
11 27.937062
12 27.933865
13 27.902622
14 27.770688
15 27.494375
16 27.478562
17 27.476781
18 27.146478
19 27.102217
20 26.985903
21 26.973399
22 26.936053
23 26.783327
24 26.775988
25 26.673354
26 26.667334
27 26.635840
28 26.539740
29 26.499254
30 26.468105
31 26.466898
32 26.367061
33 26.348427
34 26.347794
35 26.252242
36 26.249237
37 26.243696
38 26.230430
39 26.212945
40 26.205197
41 26.199106
42 26.109410
43 26.103375
44 25.970341
45 25.827031
46 25.733093
47 25.726418
48 25.704701
49 25.703508
50 25.693004
51 25.662618
52 25.516523
53 25.462648
54 25.455724
55 25.454468
56 25.405016
57 25.353256
58 25.316105
59 25.314505
60 25.284172
61 25.282364
62 25.276050
63 25.258791
64 25.257508
65 25.222759
66 25.215446
67 25.210907
68 25.207424
69 25.160430
70 25.064122
71 25.062557
72 24.987136
73 24.877004
74 24.858175
75 24.832979
76 24.826654
77 24.822268
78 24.753737
79 24.734361
80 24.733644
81 24.671427
82 24.618272
83 24.534247
84 24.499203
85 24.455955
86 24.453419
87 24.429511
88 24.307693
89 24.301351
90 24.298606
91 24.265267
92 24.208607
93 24.201156
94 24.189990
95 24.172126
96 24.110770
97 24.098068
98 24.062714
99 24.038255
100 24.005760
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #32 of 36
0% 100%
|==| DONE
Top 105 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #32 of 36
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 61 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.473 0.007 0.103 +20.47 3.84 0 2 29.74/ 29.75
2 4 0.437 0.829 0.836 +19.93 3.84 7 2 29.73/ 29.76
3 10 0.406 0.816 0.787 +19.59 3.50 8 2 28.10/ 28.15
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.472492 2
2 19.927982 2
3 19.589579 2
$$
SET #19 of 32 TRIAL #33 of 36
-----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5013
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.484 (4.96)
Highest Score (Z-score): 30.0361 (3.94)
Lowest Score (Z-score): -9.04077 (-3.94)
Finding symmetry equivalents...
Done
783 unique interpolated peaks in FTF
Storing points...
Done
783 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 81 sites over 67.5% of top
81 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.081 0.306 0.966 30.2262 3.98
2 0.080 0.306 0.966 30.2169 3.98
3 0.082 0.002 0.541 29.3236 3.80
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.226156
2 30.216856
3 29.323618
4 29.290527
5 29.240678
6 28.928012
7 28.803049
8 27.323851
9 27.275861
10 27.244702
11 27.162108
12 27.161268
13 27.080434
14 27.053114
15 27.025337
16 27.008084
17 26.840921
18 26.836584
19 26.796781
20 25.853271
21 25.809484
22 25.754210
23 25.750954
24 25.628250
25 25.562528
26 25.557032
27 25.547595
28 25.391710
29 25.351420
30 25.347265
31 25.326478
32 25.296784
33 25.256633
34 25.200395
35 25.173414
36 25.117751
37 25.088929
38 25.052705
39 24.994485
40 24.917143
41 24.879461
42 24.808313
43 24.804418
44 24.732932
45 24.711124
46 24.647677
47 24.627215
48 24.608748
49 24.597603
50 24.591689
51 24.577978
52 24.563211
53 24.547778
54 24.513168
55 24.478082
56 24.464143
57 24.461422
58 24.444976
59 24.444195
60 24.436331
61 24.323093
62 24.280821
63 24.275783
64 24.271496
65 24.258869
66 24.250577
67 24.247588
68 24.120779
69 24.101917
70 24.090800
71 24.048606
72 24.032781
73 24.028669
74 24.015009
75 23.986577
76 23.974946
77 23.925397
78 23.884197
79 23.838878
80 23.838091
81 23.821789
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #33 of 36
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #33 of 36
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 52 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 7 0.347 0.842 0.950 +20.79 3.70 0 1 28.80/ 28.80
2 1 0.081 0.306 0.966 +20.76 3.98 10 2 30.23/ 30.23
3 5 0.586 0.264 0.957 +20.19 3.78 8 2 29.24/ 29.29
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.790021 1
2 20.756971 2
3 20.186965 2
$$
SET #19 of 32 TRIAL #34 of 36
-----------------------------
Search Euler = 341.4 14.4 78.6, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4386
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1794 (4.64)
Highest Score (Z-score): 31.4552 (4.37)
Lowest Score (Z-score): -6.38402 (-3.79)
Finding symmetry equivalents...
Done
912 unique interpolated peaks in FTF
Storing points...
Done
912 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.620 0.118 0.069 31.6146 4.41
2 0.631 0.129 0.074 31.1182 4.30
3 0.610 0.108 0.065 31.1167 4.30
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.614617
2 31.118157
3 31.116664
4 29.989385
5 29.485065
6 29.369579
7 29.324959
8 28.705136
9 27.308902
10 27.048939
11 26.924362
12 26.849699
13 26.798010
14 26.747770
15 26.721153
16 26.504555
17 26.499091
18 26.400427
19 26.154462
20 26.011396
21 26.010589
22 26.000333
23 25.997711
24 25.665371
25 25.407270
26 25.383643
27 25.310557
28 25.296454
29 25.279063
30 25.268110
31 25.263422
32 25.263058
33 25.258580
34 25.233420
35 25.219775
36 25.204569
37 25.202931
38 25.184118
39 25.149646
40 25.099315
41 25.087697
42 25.040459
43 25.022861
44 24.993934
45 24.989464
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #34 of 36
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #34 of 36
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.620 0.118 0.069 +21.90 4.41 0 3 31.61/ 31.61
2 4 0.050 0.805 0.448 +21.37 4.06 14 1 29.99/ 29.99
3 5 0.237 0.511 0.027 +20.81 3.95 11 1 29.49/ 29.49
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.903980 3
2 21.374596 1
3 20.814100 1
$$
SET #19 of 32 TRIAL #35 of 36
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4232
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1753 (4.76)
Highest Score (Z-score): 31.8922 (4.36)
Lowest Score (Z-score): -8.49949 (-4.14)
Finding symmetry equivalents...
Done
881 unique interpolated peaks in FTF
Storing points...
Done
881 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.731 0.127 0.532 31.9899 4.38
2 0.731 0.126 0.531 31.9646 4.37
3 0.719 0.047 0.071 31.9578 4.37
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.989906
2 31.964572
3 31.957810
4 30.772128
5 29.831275
6 29.826462
7 29.825916
8 28.601919
9 28.573843
10 28.286074
11 28.271397
12 27.947913
13 27.816790
14 27.744086
15 27.283452
16 27.274264
17 27.202901
18 26.714685
19 26.698179
20 26.678391
21 26.678184
22 26.677903
23 26.671010
24 26.660375
25 26.496128
26 26.469475
27 26.396543
28 26.261526
29 26.248501
30 26.211280
31 26.086053
32 25.905961
33 25.872855
34 25.854526
35 25.696216
36 25.503586
37 25.497110
38 25.313699
39 25.242119
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #35 of 36
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #35 of 36
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.719 0.047 0.071 +22.63 4.37 0 1 31.96/ 31.96
2 4 0.508 0.899 0.066 +22.19 4.12 4 1 30.77/ 30.77
3 2 0.731 0.126 0.531 +21.88 4.37 12 2 31.96/ 31.99
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.629659 1
2 22.185372 1
3 21.882015 2
$$
SET #19 of 32 TRIAL #36 of 36
-----------------------------
Search Euler = 60.1 176.1 284.7, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=7
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 58.9 112.7 331.7 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.31387
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4325
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6917 (4.84)
Highest Score (Z-score): 31.102 (4.21)
Lowest Score (Z-score): -8.39234 (-3.94)
Finding symmetry equivalents...
Done
876 unique interpolated peaks in FTF
Storing points...
Done
876 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.095 0.108 0.635 31.2199 4.24
2 0.714 0.058 0.071 30.2850 4.05
3 0.755 0.133 0.527 29.9309 3.97
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.219897
2 30.284953
3 29.930892
4 29.891795
5 29.251957
6 29.226773
7 28.678951
8 28.420662
9 27.811824
10 27.804056
11 27.353711
12 27.337559
13 27.131525
14 27.063963
15 27.004339
16 26.983125
17 26.978529
18 26.808077
19 26.778065
20 26.603903
21 26.595575
22 26.546467
23 26.420910
24 26.271690
25 26.245207
26 26.240980
27 26.205284
28 26.060115
29 25.957165
30 25.645155
31 25.508307
32 25.483412
33 25.464726
34 25.414359
35 25.321853
36 25.310939
37 25.304952
38 25.267916
39 25.130153
40 25.038026
41 25.010665
42 24.922640
43 24.884535
44 24.858895
45 24.858419
46 24.842437
47 24.834571
48 24.825200
49 24.799838
50 24.690619
51 24.669044
52 24.644341
53 24.561322
54 24.551569
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #19 of 32 TRIAL #36 of 36
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #19 of 32 TRIAL #36 of 36
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.714 0.058 0.071 +22.04 4.05 0 1 30.28/ 30.28
2 1 0.095 0.108 0.635 +21.75 4.24 15 1 31.22/ 31.22
3 4 0.756 0.133 0.527 +21.22 3.96 12 2 29.89/ 29.93
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.036858 1
2 21.747723 1
3 21.220375 2
$$
------------------------------
TRANSLATION FUNCTION #20 OF 32
------------------------------
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Set #20: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
This TF set has 41 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 90.9 107.3 140.7 autoMR
3 94.8 110.2 145.0 autoMR
4 271.3 72.5 312.5 autoMR
5 89.9 104.7 127.6 autoMR
6 272.3 113.4 140.5 autoMR
7 269.9 71.6 319.6 autoMR
8 92.7 113.1 132.4 autoMR
9 94.0 70.0 127.5 autoMR
10 100.4 66.8 131.8 autoMR
11 273.3 75.9 135.7 autoMR
12 95.0 115.3 146.2 autoMR
13 272.5 83.6 133.1 autoMR
14 275.2 74.5 129.5 autoMR
15 87.3 80.5 137.5 autoMR
16 273.3 88.9 142.0 autoMR
17 260.8 111.9 318.6 autoMR
18 273.0 114.5 130.3 autoMR
19 268.2 66.7 321.1 autoMR
20 93.9 112.4 150.1 autoMR
21 44.3 163.9 284.2 autoMR
22 89.5 73.6 138.8 autoMR
23 39.9 162.7 285.0 autoMR
24 291.4 10.5 120.2 autoMR
25 52.4 166.1 281.8 autoMR
26 97.8 63.4 136.4 autoMR
27 41.4 169.2 274.6 autoMR
28 280.4 97.0 146.9 autoMR
29 275.0 91.9 137.8 autoMR
30 202.1 172.1 256.5 autoMR
31 275.7 92.4 145.2 autoMR
32 319.7 14.8 102.0 autoMR
33 274.0 103.6 145.9 autoMR
34 90.6 107.5 123.3 autoMR
35 74.3 167.2 301.8 autoMR
36 26.1 163.2 267.1 autoMR
37 276.0 66.7 131.9 autoMR
38 43.5 171.0 266.1 autoMR
39 273.4 117.3 125.9 autoMR
40 94.5 64.6 126.5 autoMR
41 292.9 6.5 115.0 autoMR
SET #20 of 32 TRIAL #1 of 41
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8353
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.9451 (4.84)
Highest Score (Z-score): 37.8225 (4.73)
Lowest Score (Z-score): -9.10174 (-4.97)
Finding symmetry equivalents...
Done
998 unique interpolated peaks in FTF
Storing points...
Done
998 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.696 0.537 0.083 37.9819 4.76
2 0.388 0.746 0.026 32.9805 3.73
3 0.435 0.560 0.995 32.8971 3.71
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.981872
2 32.980460
3 32.897091
4 32.879360
5 32.547303
6 32.195187
7 32.167299
8 32.124632
9 31.655645
10 31.369441
11 31.329971
12 30.909820
13 30.875146
14 30.812656
15 30.571846
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #1 of 41
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #1 of 41
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.696 0.537 0.083 +28.98 4.76 0 1 37.98/ 37.98
2 5 0.726 0.337 0.993 +24.37 3.64 5 1 32.55/ 32.55
3 2 0.388 0.746 0.026 +24.15 3.73 10 1 32.98/ 32.98
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.975590 1
2 24.373212 1
3 24.148117 1
$$
SET #20 of 32 TRIAL #2 of 41
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5918
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.5182 (4.69)
Highest Score (Z-score): 36.6115 (4.71)
Lowest Score (Z-score): -7.14766 (-4.62)
Finding symmetry equivalents...
Done
959 unique interpolated peaks in FTF
Storing points...
Done
959 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.688 0.543 0.084 36.7184 4.74
2 0.445 0.564 0.005 34.5309 4.27
3 0.444 0.563 0.005 34.5192 4.27
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.718435
2 34.530864
3 34.519179
4 31.873436
5 31.821030
6 30.923222
7 30.693737
8 30.675558
9 30.675124
10 30.344494
11 30.344074
12 30.335642
13 30.211138
14 30.175996
15 30.028423
16 29.966646
17 29.963777
18 29.757962
19 29.752152
20 29.552783
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #2 of 41
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #2 of 41
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.688 0.543 0.084 +27.98 4.74 0 1 36.72/ 36.72
2 3 0.444 0.563 0.005 +25.53 4.27 6 2 34.52/ 34.53
3 4 0.177 0.536 0.740 +23.36 3.70 13 2 31.87/ 31.87
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.975829 1
2 25.533096 2
3 23.362586 2
$$
SET #20 of 32 TRIAL #3 of 41
----------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6357
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0445 (4.69)
Highest Score (Z-score): 35.609 (4.60)
Lowest Score (Z-score): -7.04475 (-4.50)
Finding symmetry equivalents...
Done
914 unique interpolated peaks in FTF
Storing points...
Done
914 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 28 sites over 67.5% of top
28 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.679 0.536 0.084 35.6718 4.62
2 0.437 0.560 0.009 32.7947 4.00
3 0.172 0.535 0.740 32.3584 3.91
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.671840
2 32.794738
3 32.358396
4 32.348447
5 30.169891
6 29.672252
7 29.668012
8 29.658449
9 29.504728
10 29.503919
11 29.477248
12 29.371597
13 29.362568
14 29.304668
15 29.300972
16 29.276974
17 29.270297
18 29.238638
19 29.224338
20 28.962524
21 28.947695
22 28.934470
23 28.900994
24 28.881762
25 28.770390
26 28.761845
27 28.752475
28 28.747700
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #3 of 41
0% 100%
|==| DONE
Top 28 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #3 of 41
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.679 0.536 0.084 +27.59 4.62 0 1 35.67/ 35.67
2 2 0.437 0.560 0.009 +24.06 4.00 6 1 32.79/ 32.79
3 4 0.172 0.536 0.741 +23.78 3.91 13 2 32.35/ 32.36
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.593032 1
2 24.059924 1
3 23.781023 2
$$
SET #20 of 32 TRIAL #4 of 41
----------------------------
Search Euler = 271.3 72.5 312.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4431
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.4443 (4.91)
Highest Score (Z-score): 33.4639 (4.08)
Lowest Score (Z-score): -7.51392 (-4.27)
Finding symmetry equivalents...
Done
909 unique interpolated peaks in FTF
Storing points...
Done
909 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.979 0.453 0.477 33.4947 4.08
2 0.964 0.556 0.911 33.0819 4.00
3 0.964 0.556 0.911 33.0597 3.99
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.494664
2 33.081906
3 33.059735
4 33.020510
5 33.011127
6 32.803689
7 32.776169
8 32.313980
9 31.832721
10 31.528344
11 31.509807
12 31.355251
13 31.333017
14 31.066560
15 31.050786
16 30.852151
17 30.515469
18 30.289606
19 30.008459
20 29.856019
21 29.818697
22 29.805578
23 29.779003
24 29.361788
25 29.299746
26 29.267615
27 29.215917
28 29.211249
29 28.893987
30 28.886762
31 28.727110
32 28.679358
33 28.660143
34 28.417115
35 28.349602
36 28.345189
37 28.330933
38 28.308982
39 28.297797
40 28.296935
41 28.265930
42 28.226260
43 28.204378
44 28.089345
45 28.055161
46 28.040649
47 27.992390
48 27.970567
49 27.958299
50 27.957378
51 27.917031
52 27.893122
53 27.887217
54 27.858462
55 27.856088
56 27.851067
57 27.803162
58 27.748322
59 27.703836
60 27.687835
61 27.669696
62 27.668588
63 27.667493
64 27.654896
65 27.586006
66 27.554905
67 27.535040
68 27.524957
69 27.497721
70 27.477314
71 27.425592
72 27.424820
73 27.423527
74 27.408167
75 27.403464
76 27.333585
77 27.327214
78 27.305716
79 27.271353
80 27.264657
81 27.175903
82 27.137155
83 27.122291
84 27.121967
85 27.111225
86 27.093089
87 27.077745
88 27.031861
89 27.018894
90 27.007472
91 27.002770
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #4 of 41
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #4 of 41
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.979 0.453 0.477 +24.50 4.08 0 1 33.49/ 33.49
2 4 0.227 0.662 0.648 +23.71 3.99 6 2 33.02/ 33.02
3 3 0.964 0.556 0.911 +23.42 3.99 12 2 33.06/ 33.08
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.499341 1
2 23.710438 2
3 23.422433 2
$$
SET #20 of 32 TRIAL #5 of 41
----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4568
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5748 (4.88)
Highest Score (Z-score): 33.4997 (4.28)
Lowest Score (Z-score): -9.40468 (-4.50)
Finding symmetry equivalents...
Done
963 unique interpolated peaks in FTF
Storing points...
Done
963 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.711 0.537 0.075 33.7129 4.33
2 0.711 0.537 0.075 33.6842 4.32
3 0.381 0.741 0.019 31.2190 3.82
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.712860
2 33.684159
3 31.218959
4 31.201524
5 30.829644
6 30.234843
7 29.673001
8 29.208268
9 29.203020
10 29.191228
11 29.055252
12 28.933532
13 28.881098
14 28.766791
15 28.752979
16 28.720146
17 28.714342
18 28.548260
19 28.544394
20 28.473613
21 28.424431
22 28.416009
23 28.067577
24 28.065110
25 28.061355
26 27.895005
27 27.890360
28 27.882923
29 27.862046
30 27.838826
31 27.705786
32 27.607733
33 27.565081
34 27.469025
35 27.403231
36 27.393907
37 27.357641
38 27.343389
39 27.237816
40 27.222105
41 27.155628
42 27.116379
43 27.100060
44 26.939061
45 26.924767
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #5 of 41
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #5 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.711 0.537 0.075 +24.76 4.33 0 2 33.71/ 33.71
2 5 0.438 0.929 0.379 +22.78 3.74 14 1 30.83/ 30.83
3 4 0.381 0.741 0.019 +22.43 3.81 10 2 31.20/ 31.22
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.755190 2
2 22.780673 1
3 22.428938 2
$$
SET #20 of 32 TRIAL #6 of 41
----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7996
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7428 (4.96)
Highest Score (Z-score): 33.2765 (4.14)
Lowest Score (Z-score): -7.18384 (-4.02)
Finding symmetry equivalents...
Done
1053 unique interpolated peaks in FTF
Storing points...
Done
1053 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 112 sites over 67.5% of top
112 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.248 0.031 0.370 33.3523 4.15
2 0.251 0.033 0.371 33.3445 4.15
3 0.263 0.040 0.376 33.2054 4.12
#SITES = 112: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.352273
2 33.344496
3 33.205360
4 32.879932
5 32.709374
6 32.549342
7 32.548189
8 32.063829
9 31.870683
10 31.474036
11 31.296774
12 31.285647
13 31.270617
14 31.207491
15 30.923473
16 30.807525
17 30.590838
18 30.587915
19 30.565965
20 30.419977
21 30.394331
22 30.222651
23 30.213118
24 30.196224
25 30.177835
26 30.164050
27 30.153636
28 30.140091
29 30.043242
30 29.989047
31 29.866615
32 29.651312
33 29.520922
34 29.471674
35 29.326355
36 29.323191
37 29.234735
38 29.201981
39 28.902038
40 28.897109
41 28.866475
42 28.830397
43 28.826092
44 28.819404
45 28.809366
46 28.753922
47 28.744579
48 28.535963
49 28.488848
50 28.413418
51 28.365476
52 28.363083
53 28.358404
54 28.333906
55 28.298776
56 28.293993
57 28.289426
58 28.284636
59 28.112350
60 28.063115
61 28.061207
62 27.932510
63 27.916029
64 27.914724
65 27.881216
66 27.829579
67 27.698782
68 27.683375
69 27.666793
70 27.639728
71 27.613857
72 27.613467
73 27.603937
74 27.599077
75 27.595121
76 27.526153
77 27.508835
78 27.471949
79 27.462794
80 27.458801
81 27.431559
82 27.356184
83 27.344532
84 27.307153
85 27.285551
86 27.218777
87 27.119525
88 27.099053
89 27.078616
90 27.065637
91 27.061708
92 27.038876
93 27.001782
94 27.000990
95 26.991450
96 26.959842
97 26.909905
98 26.879093
99 26.859279
100 26.851194
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #6 of 41
0% 100%
|==| DONE
Top 112 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #6 of 41
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.251 0.033 0.371 +24.03 4.15 0 3 33.34/ 33.35
2 4 0.542 0.023 0.377 +24.03 4.06 6 4 32.88/ 32.88
3 8 0.309 0.427 0.448 +22.60 3.89 7 1 32.06/ 32.06
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.028263 3
2 24.026909 4
3 22.602003 1
$$
SET #20 of 32 TRIAL #7 of 41
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7078
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.1959 (4.87)
Highest Score (Z-score): 32.6387 (3.99)
Lowest Score (Z-score): -7.24353 (-4.20)
Finding symmetry equivalents...
Done
1018 unique interpolated peaks in FTF
Storing points...
Done
1018 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 83 sites over 67.5% of top
83 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.982 0.453 0.474 32.6831 4.00
2 0.982 0.453 0.474 32.6670 4.00
3 0.375 0.683 0.529 32.1391 3.89
#SITES = 83: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.683051
2 32.666976
3 32.139107
4 31.525228
5 31.359329
6 31.092804
7 31.074871
8 30.816920
9 30.674514
10 30.311066
11 30.276828
12 30.253935
13 29.850356
14 29.805734
15 29.798053
16 29.654691
17 29.517250
18 29.478601
19 29.192728
20 29.148315
21 28.980619
22 28.979586
23 28.941234
24 28.912592
25 28.875962
26 28.792026
27 28.786098
28 28.766819
29 28.734979
30 28.726508
31 28.527155
32 28.414238
33 28.388021
34 28.366989
35 28.363465
36 28.358869
37 28.307613
38 28.290402
39 28.277945
40 28.256039
41 28.246545
42 28.159191
43 28.089836
44 28.064679
45 28.001263
46 27.945156
47 27.869513
48 27.853737
49 27.770528
50 27.763580
51 27.669555
52 27.655055
53 27.653252
54 27.594422
55 27.546401
56 27.498911
57 27.486056
58 27.445355
59 27.321886
60 27.280135
61 27.266199
62 27.253951
63 27.147401
64 27.035512
65 27.035124
66 26.989783
67 26.892140
68 26.848162
69 26.846720
70 26.828918
71 26.798196
72 26.765588
73 26.740236
74 26.724702
75 26.669566
76 26.619011
77 26.607403
78 26.579760
79 26.481505
80 26.455190
81 26.449231
82 26.409396
83 26.378416
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #7 of 41
0% 100%
|==| DONE
Top 83 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #7 of 41
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.982 0.453 0.474 +24.38 4.00 0 2 32.68/ 32.68
2 3 0.375 0.683 0.529 +23.01 3.89 7 1 32.14/ 32.14
3 6 0.293 0.483 0.013 +22.43 3.68 15 3 31.09/ 31.09
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.377161 2
2 23.011688 1
3 22.432476 3
$$
SET #20 of 32 TRIAL #8 of 41
----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4295
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9473 (4.99)
Highest Score (Z-score): 34.5791 (4.54)
Lowest Score (Z-score): -11.4466 (-4.69)
Finding symmetry equivalents...
Done
1003 unique interpolated peaks in FTF
Storing points...
Done
1003 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.705 0.528 0.079 34.7188 4.57
2 0.732 0.339 0.989 30.4583 3.71
3 0.733 0.339 0.989 30.4495 3.71
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.718791
2 30.458321
3 30.449475
4 30.228369
5 30.126914
6 30.117521
7 29.658664
8 29.632283
9 29.504357
10 29.496327
11 29.466949
12 29.446270
13 29.398487
14 28.882529
15 28.873764
16 28.760467
17 28.561345
18 28.327856
19 28.303148
20 28.250115
21 28.245490
22 28.220781
23 28.212162
24 28.192026
25 28.097631
26 28.081535
27 28.069469
28 28.057613
29 28.042593
30 28.021425
31 27.815882
32 27.748965
33 27.745716
34 27.730093
35 27.659184
36 27.596533
37 27.540178
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #8 of 41
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #8 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.705 0.528 0.079 +26.07 4.57 0 1 34.72/ 34.72
2 2 0.732 0.339 0.989 +21.96 3.71 4 2 30.46/ 30.46
3 4 0.385 0.748 0.023 +21.35 3.67 10 1 30.23/ 30.23
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.070144 1
2 21.963950 2
3 21.351258 1
$$
SET #20 of 32 TRIAL #9 of 41
----------------------------
Search Euler = 94.0 70.0 127.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0887
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6838 (4.70)
Highest Score (Z-score): 32.0534 (4.12)
Lowest Score (Z-score): -6.23078 (-4.02)
Finding symmetry equivalents...
Done
926 unique interpolated peaks in FTF
Storing points...
Done
926 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.567 0.902 0.827 32.1316 4.14
2 0.567 0.902 0.827 32.0961 4.13
3 0.995 0.882 0.462 31.4417 3.99
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.131591
2 32.096118
3 31.441745
4 31.353716
5 31.346091
6 31.342461
7 30.657450
8 30.191701
9 29.932974
10 29.904150
11 29.697573
12 29.502881
13 29.484517
14 29.070480
15 28.917125
16 28.916083
17 28.871296
18 28.858538
19 28.846530
20 28.763435
21 28.684656
22 28.620673
23 28.594458
24 28.537637
25 28.499469
26 28.454779
27 28.443038
28 28.402685
29 28.396472
30 28.371298
31 28.300932
32 28.228474
33 28.219110
34 28.113873
35 28.104995
36 28.020539
37 28.003309
38 27.903074
39 27.883126
40 27.879071
41 27.829011
42 27.811525
43 27.755400
44 27.685184
45 27.612274
46 27.568922
47 27.459950
48 27.427272
49 27.358707
50 27.347363
51 27.286111
52 27.236796
53 27.219540
54 27.187901
55 27.133378
56 27.088318
57 27.071982
58 26.934514
59 26.933451
60 26.928349
61 26.868642
62 26.840275
63 26.831805
64 26.798623
65 26.740818
66 26.620719
67 26.592556
68 26.545463
69 26.466221
70 26.438762
71 26.435382
72 26.322544
73 26.280532
74 26.251283
75 26.236123
76 26.227692
77 26.186576
78 26.173268
79 26.154484
80 26.126291
81 26.112077
82 26.087131
83 25.889895
84 25.879651
85 25.878989
86 25.873601
87 25.870657
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #9 of 41
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #9 of 41
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 45 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.995 0.882 0.462 +23.00 3.99 0 1 31.44/ 31.44
2 7 0.445 0.530 0.787 +22.92 3.82 13 2 30.66/ 30.66
3 1 0.567 0.902 0.827 +22.88 4.14 14 2 32.13/ 32.13
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.998080 1
2 22.921999 2
3 22.877023 2
$$
SET #20 of 32 TRIAL #10 of 41
-----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5926
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2605 (4.61)
Highest Score (Z-score): 32.1891 (4.11)
Lowest Score (Z-score): -9.5025 (-4.94)
Finding symmetry equivalents...
Done
960 unique interpolated peaks in FTF
Storing points...
Done
960 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 72 sites over 67.5% of top
72 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.248 0.624 0.529 32.2148 4.11
2 0.618 0.132 0.511 30.7713 3.80
3 0.545 0.913 0.855 30.3253 3.70
#SITES = 72: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.214847
2 30.771346
3 30.325314
4 29.907801
5 29.901162
6 29.838617
7 29.816836
8 29.581208
9 29.570178
10 28.981158
11 28.877677
12 28.669023
13 28.664271
14 28.143530
15 28.134145
16 27.911249
17 27.898930
18 27.867762
19 27.855250
20 27.794619
21 27.758926
22 27.756153
23 27.639126
24 27.574849
25 27.538038
26 27.443935
27 27.441922
28 27.415136
29 27.407220
30 27.391065
31 27.351907
32 27.330512
33 27.318543
34 27.318201
35 27.291197
36 27.144414
37 27.045498
38 26.960823
39 26.960325
40 26.933692
41 26.853663
42 26.852872
43 26.813044
44 26.775261
45 26.700660
46 26.692706
47 26.689171
48 26.663670
49 26.659596
50 26.642193
51 26.622166
52 26.620182
53 26.613461
54 26.609885
55 26.591693
56 26.588040
57 26.585871
58 26.578781
59 26.565276
60 26.555945
61 26.540066
62 26.498882
63 26.487257
64 26.428088
65 26.405077
66 26.353432
67 26.341998
68 26.173545
69 26.166839
70 26.143358
71 26.077067
72 26.065536
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #10 of 41
0% 100%
|==| DONE
Top 72 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #10 of 41
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.248 0.624 0.529 +22.79 4.11 0 1 32.21/ 32.21
2 5 0.310 0.958 0.310 +21.38 3.61 10 2 29.90/ 29.91
3 2 0.618 0.132 0.511 +21.29 3.80 10 1 30.77/ 30.77
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.788498 1
2 21.382634 2
3 21.285931 1
$$
SET #20 of 32 TRIAL #11 of 41
-----------------------------
Search Euler = 273.3 75.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8468
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.551 (5.06)
Highest Score (Z-score): 32.7072 (4.18)
Lowest Score (Z-score): -9.7771 (-4.21)
Finding symmetry equivalents...
Done
886 unique interpolated peaks in FTF
Storing points...
Done
886 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.222 0.832 0.435 32.8018 4.20
2 0.221 0.831 0.435 32.7848 4.19
3 0.939 0.813 0.440 32.1763 4.07
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.801753
2 32.784831
3 32.176312
4 31.403992
5 31.155817
6 30.931462
7 30.801555
8 30.800348
9 30.437268
10 30.426205
11 30.201884
12 29.432463
13 29.426810
14 29.011491
15 29.006878
16 29.006820
17 28.918669
18 28.870047
19 28.813322
20 28.752656
21 28.142816
22 27.828653
23 27.636586
24 27.631362
25 27.618326
26 27.614667
27 27.606231
28 27.585508
29 27.447019
30 27.424152
31 27.407954
32 27.313543
33 27.293252
34 27.228185
35 26.874910
36 26.652609
37 26.473823
38 26.446019
39 26.429199
40 26.417448
41 26.403376
42 26.383154
43 26.187166
44 26.151327
45 26.150022
46 26.145066
47 26.137277
48 26.092779
49 26.091465
50 26.077446
51 26.046300
52 26.035317
53 26.000520
54 25.913767
55 25.913049
56 25.896224
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #11 of 41
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #11 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.222 0.832 0.435 +23.20 4.20 0 2 32.80/ 32.80
2 3 0.939 0.813 0.440 +22.14 4.07 6 1 32.18/ 32.18
3 10 0.361 0.667 0.063 +22.09 3.73 11 2 30.43/ 30.44
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.199068 2
2 22.137786 1
3 22.087886 2
$$
SET #20 of 32 TRIAL #12 of 41
-----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1147
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3595 (4.73)
Highest Score (Z-score): 34.9243 (4.77)
Lowest Score (Z-score): -8.8992 (-4.49)
Finding symmetry equivalents...
Done
891 unique interpolated peaks in FTF
Storing points...
Done
891 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 14 sites over 67.5% of top
14 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.675 0.533 0.084 35.0004 4.79
2 0.666 0.531 0.078 34.6895 4.72
3 0.168 0.537 0.742 30.8419 3.91
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.000430
2 34.689515
3 30.841868
4 30.739263
5 29.995482
6 29.628722
7 29.388176
8 29.091985
9 28.784335
10 28.478422
11 28.471377
12 28.053266
13 27.928280
14 27.714479
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #12 of 41
0% 100%
|==| DONE
Top 14 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #12 of 41
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.675 0.533 0.084 +27.12 4.79 0 2 35.00/ 35.00
2 3 0.168 0.537 0.742 +22.23 3.91 13 1 30.84/ 30.84
3 5 0.687 0.699 0.858 +21.59 3.73 8 2 30.00/ 30.00
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.116141 2
2 22.233348 1
3 21.588493 2
$$
SET #20 of 32 TRIAL #13 of 41
-----------------------------
Search Euler = 272.5 83.6 133.1, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0944
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1421 (5.17)
Highest Score (Z-score): 31.8953 (4.01)
Lowest Score (Z-score): -13.3492 (-4.73)
Finding symmetry equivalents...
Done
858 unique interpolated peaks in FTF
Storing points...
Done
858 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.128 0.903 0.590 32.0526 4.04
2 0.217 0.836 0.434 31.3391 3.90
3 0.383 0.252 0.025 31.3363 3.90
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.052564
2 31.339072
3 31.336295
4 31.318966
5 31.318925
6 30.990595
7 30.726200
8 30.648236
9 30.053793
10 30.033558
11 29.609887
12 29.539813
13 29.539441
14 29.163567
15 29.155139
16 28.992644
17 28.594212
18 28.419336
19 28.125404
20 28.099160
21 28.069012
22 28.067728
23 27.992673
24 27.944561
25 27.927528
26 27.766931
27 27.630183
28 27.609425
29 27.587693
30 27.509486
31 27.268442
32 27.253890
33 27.244775
34 27.157006
35 27.136837
36 27.124400
37 27.110895
38 27.102830
39 27.029714
40 26.814141
41 26.792100
42 26.713760
43 26.712900
44 26.693513
45 26.528311
46 26.525436
47 26.477699
48 26.464540
49 26.421021
50 26.418751
51 26.370951
52 26.367300
53 26.217512
54 26.214859
55 26.172403
56 26.126169
57 26.037814
58 26.029330
59 26.025332
60 26.010335
61 25.957648
62 25.954543
63 25.949466
64 25.928601
65 25.916748
66 25.908270
67 25.749388
68 25.651338
69 25.636031
70 25.631716
71 25.627675
72 25.621047
73 25.607226
74 25.562139
75 25.420661
76 25.314015
77 25.313433
78 25.312948
79 25.282271
80 25.268146
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #13 of 41
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #13 of 41
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.128 0.903 0.590 +22.03 4.04 0 1 32.05/ 32.05
2 5 0.217 0.836 0.434 +21.37 3.90 5 2 31.32/ 31.34
3 3 0.383 0.252 0.025 +21.24 3.90 12 2 31.34/ 31.34
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.032464 1
2 21.368196 2
3 21.237170 2
$$
SET #20 of 32 TRIAL #14 of 41
-----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8963
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8001 (4.97)
Highest Score (Z-score): 32.3136 (4.13)
Lowest Score (Z-score): -8.95797 (-4.18)
Finding symmetry equivalents...
Done
863 unique interpolated peaks in FTF
Storing points...
Done
863 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 74 sites over 67.5% of top
74 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.932 0.811 0.442 32.4325 4.15
2 0.359 0.667 0.058 31.7841 4.02
3 0.546 0.986 0.859 30.8674 3.84
#SITES = 74: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.432477
2 31.784128
3 30.867443
4 30.862587
5 30.603387
6 30.572488
7 30.296691
8 30.225602
9 30.214321
10 30.073227
11 29.736857
12 29.589561
13 29.403367
14 29.242725
15 29.211132
16 29.207542
17 29.198771
18 29.174582
19 29.159751
20 29.144197
21 29.093302
22 28.891187
23 28.884519
24 28.841677
25 27.629973
26 27.579705
27 27.570002
28 27.548109
29 27.512738
30 27.507778
31 27.455048
32 27.443065
33 27.435871
34 27.314875
35 27.164922
36 27.156132
37 27.145130
38 27.135459
39 27.069788
40 27.024078
41 27.017202
42 27.012227
43 27.003760
44 26.961929
45 26.703161
46 26.689486
47 26.596293
48 26.585552
49 26.565375
50 26.562106
51 26.543464
52 26.542871
53 26.501311
54 26.467224
55 26.258111
56 26.257548
57 26.227949
58 26.212284
59 26.177750
60 26.155584
61 26.149081
62 26.148621
63 26.147103
64 26.129605
65 26.109731
66 26.079679
67 25.906797
68 25.891729
69 25.834159
70 25.788605
71 25.776618
72 25.741057
73 25.737018
74 25.727454
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #14 of 41
0% 100%
|==| DONE
Top 74 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #14 of 41
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.359 0.667 0.058 +23.40 4.02 0 1 31.78/ 31.78
2 1 0.932 0.811 0.442 +22.31 4.15 14 1 32.43/ 32.43
3 7 0.395 0.336 0.339 +21.39 3.72 12 1 30.30/ 30.30
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.401422 1
2 22.308822 1
3 21.385022 1
$$
SET #20 of 32 TRIAL #15 of 41
-----------------------------
Search Euler = 87.3 80.5 137.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2052
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.6551 (4.60)
Highest Score (Z-score): 32.529 (4.32)
Lowest Score (Z-score): -5.37032 (-3.92)
Finding symmetry equivalents...
Done
997 unique interpolated peaks in FTF
Storing points...
Done
997 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.569 0.896 0.808 32.7080 4.36
2 0.435 0.522 0.791 32.3883 4.29
3 0.661 0.149 0.524 31.6181 4.12
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.707967
2 32.388296
3 31.618100
4 31.570250
5 31.297044
6 31.048491
7 30.782917
8 30.281488
9 30.273264
10 30.155966
11 29.879580
12 29.846843
13 29.800108
14 29.476657
15 29.437662
16 28.507913
17 28.367535
18 28.337556
19 28.212958
20 28.170678
21 28.136653
22 28.023706
23 28.018669
24 28.007094
25 27.845563
26 27.726678
27 27.664820
28 27.620749
29 27.614234
30 27.608514
31 27.543035
32 27.529559
33 27.032175
34 27.005435
35 26.901775
36 26.899816
37 26.847608
38 26.820165
39 26.791971
40 26.722742
41 26.707674
42 26.680170
43 26.665236
44 26.628988
45 26.521644
46 26.505619
47 26.504296
48 26.495272
49 26.446751
50 26.410333
51 26.384813
52 26.351995
53 26.339691
54 26.322640
55 26.297557
56 26.283118
57 26.236552
58 26.213529
59 26.208933
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #15 of 41
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #15 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.435 0.522 0.791 +24.50 4.29 0 1 32.39/ 32.39
2 1 0.569 0.896 0.808 +24.17 4.36 7 1 32.71/ 32.71
3 3 0.661 0.149 0.524 +22.95 4.12 12 6 31.62/ 31.62
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.497018 1
2 24.171130 1
3 22.948084 6
$$
SET #20 of 32 TRIAL #16 of 41
-----------------------------
Search Euler = 273.3 88.9 142.0, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7157
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4927 (5.25)
Highest Score (Z-score): 32.6625 (4.22)
Lowest Score (Z-score): -14.9945 (-4.85)
Finding symmetry equivalents...
Done
905 unique interpolated peaks in FTF
Storing points...
Done
905 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 63 sites over 67.5% of top
63 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.394 0.257 0.027 32.8871 4.26
2 0.394 0.257 0.027 32.8773 4.26
3 0.237 0.839 0.432 32.6999 4.23
#SITES = 63: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.887095
2 32.877272
3 32.699879
4 30.999904
5 30.975529
6 30.787632
7 30.693628
8 30.176271
9 30.068387
10 29.566791
11 29.554239
12 29.549880
13 29.538189
14 29.232993
15 29.128633
16 29.116319
17 29.012149
18 28.502396
19 28.500867
20 27.907341
21 27.881150
22 27.783056
23 27.766138
24 27.743679
25 27.626333
26 27.621708
27 27.621181
28 27.537952
29 27.505152
30 27.429026
31 27.366588
32 27.313481
33 27.291021
34 27.214171
35 27.192918
36 27.189891
37 26.963660
38 26.895679
39 26.829273
40 26.827200
41 26.811998
42 26.762135
43 26.704389
44 26.703996
45 26.615553
46 26.569061
47 26.546079
48 26.545316
49 26.530582
50 26.486168
51 26.447521
52 26.426738
53 26.342513
54 26.263890
55 26.228857
56 26.156061
57 26.150839
58 26.111749
59 26.065436
60 26.051752
61 25.932601
62 25.918687
63 25.851941
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #16 of 41
0% 100%
|==| DONE
Top 63 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #16 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.394 0.257 0.027 +23.01 4.26 0 2 32.89/ 32.89
2 3 0.237 0.839 0.432 +22.71 4.23 15 1 32.70/ 32.70
3 6 0.110 0.633 0.643 +22.03 3.86 13 1 30.79/ 30.79
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.011976 2
2 22.707827 1
3 22.029895 1
$$
SET #20 of 32 TRIAL #17 of 41
-----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4731
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2057 (4.75)
Highest Score (Z-score): 33.4829 (4.48)
Lowest Score (Z-score): -8.67896 (-4.40)
Finding symmetry equivalents...
Done
932 unique interpolated peaks in FTF
Storing points...
Done
932 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.548 0.653 0.034 33.5821 4.50
2 0.713 0.041 0.480 32.4841 4.27
3 0.716 0.044 0.482 32.4730 4.27
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.582059
2 32.484054
3 32.473015
4 30.391449
5 29.725555
6 28.834578
7 28.596035
8 28.573485
9 28.334163
10 28.309091
11 28.268374
12 28.244684
13 28.232867
14 28.067892
15 27.989591
16 27.876967
17 27.644024
18 27.402955
19 27.371228
20 27.240302
21 27.176240
22 27.172776
23 27.161364
24 27.109804
25 27.090877
26 27.084633
27 27.057035
28 27.027345
29 27.018186
30 26.918611
31 26.815171
32 26.801646
33 26.780141
34 26.753257
35 26.685149
36 26.664989
37 26.645349
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #17 of 41
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #17 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.548 0.653 0.034 +25.05 4.50 0 1 33.58/ 33.58
2 2 0.713 0.041 0.480 +23.30 4.27 12 2 32.48/ 32.48
3 5 0.660 0.994 0.452 +21.13 3.69 11 1 29.73/ 29.73
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.045386 1
2 23.300393 2
3 21.126625 1
$$
SET #20 of 32 TRIAL #18 of 41
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6269
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1761 (4.82)
Highest Score (Z-score): 31.6458 (4.04)
Lowest Score (Z-score): -8.05467 (-4.20)
Finding symmetry equivalents...
Done
1111 unique interpolated peaks in FTF
Storing points...
Done
1111 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 114 sites over 67.5% of top
114 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.737 0.956 0.453 31.7788 4.07
2 0.737 0.955 0.453 31.7655 4.07
3 0.221 0.029 0.366 31.5452 4.02
#SITES = 114: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.778826
2 31.765478
3 31.545171
4 31.533033
5 31.484107
6 31.369298
7 31.121459
8 30.879251
9 30.878934
10 30.657161
11 30.579532
12 29.852483
13 29.830487
14 29.512805
15 29.220405
16 29.214583
17 28.958639
18 28.955988
19 28.461049
20 28.453454
21 28.412601
22 28.126855
23 28.099807
24 28.070340
25 27.964526
26 27.887550
27 27.854069
28 27.811628
29 27.808254
30 27.762777
31 27.745359
32 27.721781
33 27.692765
34 27.643978
35 27.606865
36 27.602050
37 27.599024
38 27.517776
39 27.505814
40 27.372552
41 27.368162
42 27.357741
43 27.351888
44 27.322135
45 27.304538
46 27.297581
47 27.203484
48 27.141719
49 27.120305
50 27.010585
51 26.984290
52 26.971434
53 26.946926
54 26.859071
55 26.819520
56 26.783863
57 26.673302
58 26.623685
59 26.608365
60 26.544665
61 26.541502
62 26.478042
63 26.452140
64 26.442122
65 26.373111
66 26.307670
67 26.294415
68 26.265533
69 26.239584
70 26.239484
71 26.232115
72 26.226060
73 26.220243
74 26.204913
75 26.202191
76 26.182164
77 26.144791
78 26.121149
79 26.101404
80 26.100349
81 26.096241
82 26.048894
83 26.041619
84 26.010210
85 26.002816
86 26.002607
87 26.002038
88 25.995480
89 25.993146
90 25.991030
91 25.923526
92 25.922378
93 25.840735
94 25.839510
95 25.838186
96 25.828744
97 25.813025
98 25.799999
99 25.782345
100 25.760259
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #18 of 41
0% 100%
|==| DONE
Top 114 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #18 of 41
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.543 0.031 0.384 +23.32 4.01 0 2 31.48/ 31.48
2 2 0.737 0.955 0.453 +22.79 4.07 5 2 31.77/ 31.78
3 3 0.221 0.029 0.366 +21.91 4.02 7 4 31.55/ 31.55
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.320693 2
2 22.788338 2
3 21.911704 4
$$
SET #20 of 32 TRIAL #19 of 41
-----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2795
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5006 (4.94)
Highest Score (Z-score): 30.4475 (3.84)
Lowest Score (Z-score): -9.25787 (-4.21)
Finding symmetry equivalents...
Done
993 unique interpolated peaks in FTF
Storing points...
Done
993 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 128 sites over 67.5% of top
128 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.221 0.664 0.642 30.5248 3.85
2 0.379 0.690 0.526 30.4903 3.85
3 0.986 0.453 0.478 30.4234 3.83
#SITES = 128: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.524760
2 30.490334
3 30.423417
4 30.392480
5 29.561948
6 29.552321
7 29.523663
8 29.429587
9 29.317441
10 29.294469
11 29.271890
12 29.248830
13 29.224595
14 28.787628
15 28.776962
16 28.753009
17 28.349760
18 28.340162
19 28.238988
20 28.108650
21 28.095252
22 27.840440
23 27.815616
24 27.813048
25 27.793438
26 27.664297
27 27.638770
28 27.486692
29 27.434514
30 27.424379
31 27.408951
32 27.144247
33 27.027834
34 26.680078
35 26.659724
36 26.611832
37 26.611568
38 26.610717
39 26.551477
40 26.522342
41 26.485635
42 26.453824
43 26.447244
44 26.417015
45 26.365549
46 26.360859
47 26.330348
48 26.305733
49 26.296789
50 26.251764
51 26.199068
52 26.160797
53 26.073905
54 26.063352
55 26.017897
56 25.972493
57 25.834453
58 25.833955
59 25.793295
60 25.789146
61 25.785622
62 25.721115
63 25.534091
64 25.508341
65 25.504193
66 25.493306
67 25.483918
68 25.418992
69 25.403565
70 25.346692
71 25.340037
72 25.331278
73 25.326557
74 25.317968
75 25.316928
76 25.305659
77 25.276854
78 25.275605
79 25.264902
80 25.260801
81 25.247881
82 25.242105
83 25.230546
84 25.178059
85 25.163410
86 25.158532
87 25.126131
88 25.099221
89 25.055144
90 25.052020
91 25.020773
92 24.992537
93 24.983103
94 24.982417
95 24.934060
96 24.894991
97 24.878425
98 24.878392
99 24.877323
100 24.857560
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #19 of 41
0% 100%
|==| DONE
Top 128 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #19 of 41
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 66 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.986 0.453 0.478 +22.68 3.83 0 2 30.39/ 30.42
2 2 0.379 0.690 0.526 +21.58 3.85 7 1 30.49/ 30.49
3 1 0.221 0.664 0.642 +21.13 3.85 5 1 30.52/ 30.52
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.683498 2
2 21.577200 1
3 21.128885 1
$$
SET #20 of 32 TRIAL #20 of 41
-----------------------------
Search Euler = 93.9 112.4 150.1, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7537
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6401 (4.72)
Highest Score (Z-score): 33.3312 (4.59)
Lowest Score (Z-score): -9.56723 (-4.49)
Finding symmetry equivalents...
Done
902 unique interpolated peaks in FTF
Storing points...
Done
902 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 20 sites over 67.5% of top
20 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.668 0.535 0.081 33.3857 4.60
2 0.441 0.562 0.012 30.7744 4.05
3 0.441 0.562 0.011 30.7471 4.05
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.385729
2 30.774386
3 30.747068
4 30.628893
5 30.612592
6 30.086787
7 29.358999
8 28.771741
9 28.598993
10 28.257766
11 28.054370
12 27.980908
13 27.434932
14 27.378801
15 27.261018
16 26.992934
17 26.520218
18 26.511783
19 26.346814
20 26.325360
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #20 of 41
0% 100%
|==| DONE
Top 20 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #20 of 41
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.668 0.535 0.081 +25.49 4.60 0 1 33.39/ 33.39
2 3 0.441 0.562 0.011 +22.08 4.05 5 2 30.75/ 30.77
3 4 0.166 0.535 0.743 +21.88 4.02 13 3 30.63/ 30.63
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.486358 1
2 22.080441 2
3 21.883720 3
$$
SET #20 of 32 TRIAL #21 of 41
-----------------------------
Search Euler = 44.3 163.9 284.2, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4321
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4462 (4.76)
Highest Score (Z-score): 33.4399 (4.62)
Lowest Score (Z-score): -9.45834 (-4.39)
Finding symmetry equivalents...
Done
997 unique interpolated peaks in FTF
Storing points...
Done
997 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 38 sites over 67.5% of top
38 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.686 0.494 0.495 33.6088 4.65
2 0.804 0.996 0.960 32.7437 4.47
3 0.467 0.919 0.307 30.9868 4.10
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.608797
2 32.743716
3 30.986840
4 30.986368
5 30.224760
6 30.114143
7 29.792487
8 29.648854
9 29.595608
10 29.343836
11 29.279353
12 29.063445
13 28.970481
14 28.494539
15 28.293286
16 28.269008
17 27.944888
18 27.933977
19 27.906672
20 27.866921
21 27.661798
22 27.500469
23 27.307723
24 27.267058
25 27.126120
26 27.047562
27 26.886386
28 26.838554
29 26.705068
30 26.668307
31 26.649783
32 26.646100
33 26.623064
34 26.615267
35 26.595785
36 26.558017
37 26.536441
38 26.493259
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #21 of 41
0% 100%
|==| DONE
Top 38 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #21 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.686 0.494 0.495 +23.59 4.65 0 1 33.61/ 33.61
2 2 0.804 0.996 0.960 +23.26 4.47 14 1 32.74/ 32.74
3 3 0.467 0.919 0.307 +22.29 4.10 10 2 30.99/ 30.99
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.585806 1
2 23.259355 1
3 22.294505 2
$$
SET #20 of 32 TRIAL #22 of 41
-----------------------------
Search Euler = 89.5 73.6 138.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8769
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6913 (4.64)
Highest Score (Z-score): 30.7816 (4.11)
Lowest Score (Z-score): -5.63203 (-3.73)
Finding symmetry equivalents...
Done
953 unique interpolated peaks in FTF
Storing points...
Done
953 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 95 sites over 67.5% of top
95 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.438 0.531 0.795 30.8993 4.14
2 0.439 0.532 0.796 30.8711 4.13
3 0.452 0.547 0.806 29.8879 3.92
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.899346
2 30.871057
3 29.887942
4 29.840765
5 29.834580
6 29.103722
7 29.065970
8 28.867853
9 28.832965
10 28.823881
11 28.293265
12 28.286047
13 27.920582
14 27.807111
15 27.581382
16 27.340016
17 27.244911
18 27.107400
19 27.049556
20 27.024058
21 27.009388
22 27.000910
23 26.979486
24 26.966321
25 26.907429
26 26.906127
27 26.877744
28 26.856929
29 26.781560
30 26.750504
31 26.742023
32 26.699391
33 26.673996
34 26.586841
35 26.562018
36 26.558077
37 26.547169
38 26.432689
39 26.423771
40 26.418365
41 26.412612
42 26.410498
43 26.257793
44 26.252831
45 26.171968
46 26.146492
47 25.968451
48 25.915546
49 25.873944
50 25.871544
51 25.866386
52 25.844839
53 25.844721
54 25.822086
55 25.813766
56 25.812131
57 25.779909
58 25.715346
59 25.685282
60 25.651899
61 25.625186
62 25.569579
63 25.532877
64 25.486373
65 25.468512
66 25.423326
67 25.419079
68 25.378502
69 25.363449
70 25.340204
71 25.338575
72 25.337577
73 25.323891
74 25.272564
75 25.222959
76 25.163650
77 25.129182
78 25.115595
79 25.108532
80 25.084038
81 25.066001
82 25.035230
83 24.996651
84 24.943934
85 24.918760
86 24.882663
87 24.878857
88 24.853592
89 24.836725
90 24.745134
91 24.722051
92 24.701444
93 24.694349
94 24.692276
95 24.684815
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #22 of 41
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #22 of 41
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.438 0.531 0.795 +22.89 4.14 0 3 30.90/ 30.90
2 6 0.498 0.741 0.069 +21.51 3.75 7 2 29.10/ 29.10
3 5 0.570 0.899 0.798 +21.13 3.91 7 2 29.83/ 29.84
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.890193 3
2 21.505911 2
3 21.129745 2
$$
SET #20 of 32 TRIAL #23 of 41
-----------------------------
Search Euler = 39.9 162.7 285.0, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1962
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8819 (4.85)
Highest Score (Z-score): 32.3616 (4.43)
Lowest Score (Z-score): -10.4307 (-4.40)
Finding symmetry equivalents...
Done
939 unique interpolated peaks in FTF
Storing points...
Done
939 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.693 0.499 0.495 32.4947 4.46
2 0.461 0.909 0.309 31.2511 4.20
3 0.461 0.909 0.309 31.2467 4.20
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.494689
2 31.251094
3 31.246696
4 29.626166
5 29.557548
6 29.545072
7 29.349885
8 29.315275
9 29.119865
10 29.106276
11 29.098234
12 28.939233
13 28.920303
14 28.569405
15 28.156245
16 27.723024
17 27.429020
18 27.326507
19 27.188900
20 27.138458
21 26.872985
22 26.840810
23 26.790991
24 26.490765
25 26.457200
26 26.445072
27 26.434629
28 26.395980
29 26.290276
30 26.255767
31 26.254058
32 26.224876
33 26.155633
34 25.982352
35 25.955763
36 25.791759
37 25.778940
38 25.701907
39 25.689876
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #23 of 41
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #23 of 41
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.461 0.909 0.309 +22.68 4.20 0 2 31.25/ 31.25
2 1 0.693 0.499 0.495 +21.61 4.46 11 1 32.49/ 32.49
3 5 0.166 0.498 0.954 +21.18 3.85 10 2 29.56/ 29.56
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.682115 2
2 21.609289 1
3 21.179309 2
$$
SET #20 of 32 TRIAL #24 of 41
-----------------------------
Search Euler = 291.4 10.5 120.2, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.367
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.25 (4.93)
Highest Score (Z-score): 30.1823 (3.84)
Lowest Score (Z-score): -10.8182 (-4.47)
Finding symmetry equivalents...
Done
1013 unique interpolated peaks in FTF
Storing points...
Done
1013 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 110 sites over 67.5% of top
110 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.463 0.156 0.429 30.4307 3.89
2 0.198 0.879 0.469 29.7097 3.74
3 0.310 0.665 0.937 29.5948 3.72
#SITES = 110: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.430689
2 29.709706
3 29.594759
4 29.582556
5 28.903451
6 28.163813
7 28.157346
8 28.154031
9 28.146219
10 28.124725
11 27.457971
12 27.455562
13 27.210511
14 27.196344
15 27.167523
16 27.157236
17 27.117905
18 26.957413
19 26.947798
20 26.928513
21 26.924375
22 26.871091
23 26.759457
24 26.688556
25 26.666577
26 26.645553
27 26.642398
28 26.599067
29 26.582260
30 26.556449
31 26.549218
32 26.503022
33 26.497734
34 26.495740
35 26.488926
36 26.442036
37 26.413094
38 26.369663
39 26.340851
40 26.326885
41 26.321415
42 26.309613
43 26.143036
44 26.125711
45 26.082125
46 26.016623
47 25.947988
48 25.940833
49 25.935434
50 25.928821
51 25.926740
52 25.924284
53 25.906302
54 25.895758
55 25.893119
56 25.848968
57 25.814157
58 25.753128
59 25.731372
60 25.673283
61 25.651018
62 25.586764
63 25.567336
64 25.549299
65 25.475017
66 25.387422
67 25.358932
68 25.342255
69 25.328370
70 25.310484
71 25.264369
72 25.221636
73 25.166695
74 25.150622
75 25.134477
76 25.124543
77 25.107440
78 25.105058
79 25.037273
80 25.029591
81 25.022640
82 24.980589
83 24.954054
84 24.923397
85 24.914131
86 24.835015
87 24.816681
88 24.808846
89 24.783249
90 24.758101
91 24.699293
92 24.667509
93 24.650739
94 24.629575
95 24.612231
96 24.595305
97 24.592930
98 24.581482
99 24.429082
100 24.406816
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #24 of 41
0% 100%
|==| DONE
Top 110 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #24 of 41
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.463 0.156 0.429 +20.02 3.89 0 1 30.43/ 30.43
2 2 0.198 0.879 0.469 +19.94 3.74 6 1 29.71/ 29.71
3 4 0.311 0.665 0.937 +19.80 3.72 14 2 29.58/ 29.59
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.016401 1
2 19.940059 1
3 19.801438 2
$$
SET #20 of 32 TRIAL #25 of 41
-----------------------------
Search Euler = 52.4 166.1 281.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5676
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8744 (4.65)
Highest Score (Z-score): 37.6408 (5.54)
Lowest Score (Z-score): -8.14626 (-4.31)
Finding symmetry equivalents...
Done
900 unique interpolated peaks in FTF
Storing points...
Done
900 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 7 sites over 67.5% of top
7 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.804 0.009 0.955 37.8190 5.58
2 0.375 0.217 0.581 31.2337 4.16
3 0.375 0.217 0.582 31.1998 4.16
#SITES = 7: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.819004
2 31.233734
3 31.199846
4 30.710227
5 30.688646
6 29.543426
7 29.487045
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #25 of 41
0% 100%
|==| DONE
Top 7 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #25 of 41
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 4 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.804 0.009 0.955 +28.99 5.58 0 1 37.82/ 37.82
2 3 0.375 0.217 0.582 +22.23 4.16 15 2 31.20/ 31.23
3 5 0.473 0.924 0.544 +22.12 4.05 12 2 30.69/ 30.71
#SITES = 4: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.993511 1
2 22.229818 2
3 22.119255 2
$$
SET #20 of 32 TRIAL #26 of 41
-----------------------------
Search Euler = 97.8 63.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1962
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8698 (4.63)
Highest Score (Z-score): 30.7571 (4.08)
Lowest Score (Z-score): -13.3787 (-5.45)
Finding symmetry equivalents...
Done
971 unique interpolated peaks in FTF
Storing points...
Done
971 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.804 0.576 0.090 30.8885 4.11
2 0.947 0.991 0.621 28.6559 3.62
3 0.948 0.991 0.621 28.6295 3.62
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.888529
2 28.655855
3 28.629496
4 28.538677
5 28.519833
6 28.516193
7 28.513535
8 28.512087
9 28.342654
10 28.283529
11 28.200420
12 28.177311
13 28.106572
14 27.901754
15 27.771403
16 27.313341
17 27.298435
18 27.229459
19 27.207563
20 27.026816
21 26.748424
22 26.634208
23 26.598817
24 26.572243
25 26.361072
26 26.319585
27 26.316976
28 26.292245
29 26.284482
30 26.278070
31 26.247887
32 26.030978
33 25.973065
34 25.959177
35 25.954518
36 25.945103
37 25.942816
38 25.892051
39 25.876293
40 25.862959
41 25.843418
42 25.795358
43 25.776365
44 25.759521
45 25.731929
46 25.721979
47 25.706086
48 25.690128
49 25.678431
50 25.591808
51 25.568730
52 25.542575
53 25.486701
54 25.426388
55 25.387547
56 25.341187
57 25.336526
58 25.317096
59 25.313576
60 25.266579
61 25.246772
62 25.222990
63 25.208136
64 25.191053
65 25.176932
66 25.168958
67 25.132450
68 25.123223
69 25.105780
70 25.102469
71 25.081644
72 25.063708
73 25.063587
74 25.011433
75 24.982035
76 24.976714
77 24.965883
78 24.927053
79 24.922471
80 24.880519
81 24.769422
82 24.755426
83 24.738829
84 24.737211
85 24.735565
86 24.726047
87 24.717957
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #26 of 41
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #26 of 41
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.804 0.576 0.090 +21.84 4.11 0 1 30.89/ 30.89
2 13 0.737 0.815 0.787 +20.50 3.51 11 1 28.11/ 28.11
3 5 0.540 0.912 0.858 +19.60 3.59 12 2 28.52/ 28.52
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.841304 1
2 20.502644 1
3 19.599100 2
$$
SET #20 of 32 TRIAL #27 of 41
-----------------------------
Search Euler = 41.4 169.2 274.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4147
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4676 (4.75)
Highest Score (Z-score): 37.1997 (5.41)
Lowest Score (Z-score): -9.06343 (-4.32)
Finding symmetry equivalents...
Done
935 unique interpolated peaks in FTF
Storing points...
Done
935 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 10 sites over 67.5% of top
10 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.803 0.003 0.956 37.4735 5.47
2 0.803 0.003 0.956 37.4634 5.47
3 0.672 0.484 0.496 30.4540 3.99
#SITES = 10: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 37.473536
2 37.463384
3 30.453960
4 30.430754
5 30.170473
6 30.021293
7 29.999027
8 29.648393
9 29.391551
10 29.255112
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #27 of 41
0% 100%
|==| DONE
Top 10 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #27 of 41
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.803 0.003 0.956 +28.10 5.47 0 2 37.47/ 37.47
2 5 0.318 0.257 0.459 +21.36 3.93 15 2 30.17/ 30.17
3 7 0.373 0.203 0.575 +20.92 3.90 15 2 30.00/ 30.02
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.096375 2
2 21.355366 2
3 20.917330 2
$$
SET #20 of 32 TRIAL #28 of 41
-----------------------------
Search Euler = 280.4 97.0 146.9, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5832
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.29456 (5.37)
Highest Score (Z-score): 34.7889 (4.75)
Lowest Score (Z-score): -15.4086 (-4.60)
Finding symmetry equivalents...
Done
906 unique interpolated peaks in FTF
Storing points...
Done
906 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.476 0.974 0.346 34.9905 4.79
2 0.476 0.975 0.347 34.9515 4.78
3 0.219 0.964 0.347 32.4010 4.31
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.990544
2 34.951549
3 32.400951
4 32.396704
5 32.244510
6 31.184897
7 31.167804
8 31.110595
9 29.995631
10 29.994982
11 29.686212
12 29.680081
13 29.152873
14 28.990606
15 28.729264
16 28.600244
17 28.588410
18 28.573444
19 28.345821
20 28.151118
21 28.145440
22 28.134145
23 27.978423
24 27.937270
25 27.929986
26 27.921501
27 27.844745
28 27.639550
29 27.631767
30 27.497616
31 27.375090
32 27.369146
33 27.328814
34 27.278152
35 27.057741
36 26.997966
37 26.940704
38 26.914441
39 26.897016
40 26.879751
41 26.863525
42 26.859188
43 26.806444
44 26.800803
45 26.796976
46 26.759902
47 26.747382
48 26.641904
49 26.640515
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #28 of 41
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #28 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.476 0.974 0.346 +25.07 4.79 0 2 34.99/ 34.99
2 4 0.220 0.964 0.347 +22.60 4.30 5 2 32.40/ 32.40
3 5 0.903 0.189 0.151 +22.32 4.28 10 1 32.24/ 32.24
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.066634 2
2 22.602240 2
3 22.319502 1
$$
SET #20 of 32 TRIAL #29 of 41
-----------------------------
Search Euler = 275.0 91.9 137.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8409
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.96778 (5.22)
Highest Score (Z-score): 31.4371 (4.11)
Lowest Score (Z-score): -14.857 (-4.75)
Finding symmetry equivalents...
Done
951 unique interpolated peaks in FTF
Storing points...
Done
951 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.403 0.257 0.019 31.5651 4.13
2 0.498 0.028 0.376 30.7173 3.97
3 0.499 0.027 0.376 30.6914 3.97
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.565083
2 30.717254
3 30.691357
4 30.556198
5 30.510475
6 30.282493
7 30.067984
8 29.392849
9 28.734635
10 28.714719
11 28.664301
12 28.520673
13 28.141710
14 28.088896
15 28.016587
16 27.903033
17 27.710664
18 27.678553
19 27.445007
20 27.425895
21 27.237775
22 27.142675
23 27.140928
24 27.049454
25 27.034979
26 27.030291
27 27.020596
28 27.005048
29 26.718445
30 26.707614
31 26.706759
32 26.649620
33 26.584051
34 26.578882
35 26.543647
36 26.407183
37 26.375331
38 26.270308
39 26.211290
40 26.181505
41 26.121667
42 26.058890
43 26.036340
44 26.026929
45 25.929355
46 25.896289
47 25.873795
48 25.867878
49 25.854504
50 25.839586
51 25.833036
52 25.759279
53 25.674192
54 25.662304
55 25.576832
56 25.532103
57 25.531910
58 25.521518
59 25.480617
60 25.380969
61 25.328825
62 25.308495
63 25.270649
64 25.192128
65 25.123910
66 25.096647
67 25.049417
68 25.041247
69 24.990954
70 24.989606
71 24.980471
72 24.967375
73 24.950089
74 24.912350
75 24.879479
76 24.861473
77 24.843781
78 24.791544
79 24.593275
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #29 of 41
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #29 of 41
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.403 0.257 0.019 +21.45 4.13 0 1 31.57/ 31.57
2 8 0.483 0.974 0.347 +20.49 3.72 12 2 29.39/ 29.39
3 5 0.194 0.955 0.349 +20.27 3.93 12 1 30.51/ 30.51
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.449026 1
2 20.494032 2
3 20.268269 1
$$
SET #20 of 32 TRIAL #30 of 41
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3611
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2359 (5.21)
Highest Score (Z-score): 36.468 (5.04)
Lowest Score (Z-score): -10.0422 (-3.89)
Finding symmetry equivalents...
Done
878 unique interpolated peaks in FTF
Storing points...
Done
878 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 18 sites over 67.5% of top
18 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.629 0.914 0.387 36.6365 5.07
2 0.884 0.867 0.391 34.3793 4.64
3 0.884 0.866 0.391 34.3435 4.63
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.636467
2 34.379269
3 34.343523
4 32.484580
5 32.130986
6 31.269895
7 31.260682
8 30.882113
9 30.851056
10 30.463865
11 30.257653
12 28.648819
13 28.646676
14 28.551771
15 28.297331
16 28.293142
17 28.109657
18 28.102624
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #30 of 41
0% 100%
|==| DONE
Top 18 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #30 of 41
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.629 0.914 0.387 +26.87 5.07 0 1 36.64/ 36.64
2 2 0.884 0.867 0.391 +24.84 4.64 6 2 34.38/ 34.38
3 5 0.164 0.903 0.383 +23.32 4.21 10 1 32.13/ 32.13
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.871770 1
2 24.838736 2
3 23.316791 1
$$
SET #20 of 32 TRIAL #31 of 41
-----------------------------
Search Euler = 275.7 92.4 145.2, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5059
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.44524 (5.25)
Highest Score (Z-score): 31.4052 (4.18)
Lowest Score (Z-score): -16.4279 (-4.93)
Finding symmetry equivalents...
Done
950 unique interpolated peaks in FTF
Storing points...
Done
950 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 73 sites over 67.5% of top
73 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.406 0.261 0.027 31.5921 4.22
2 0.407 0.261 0.027 31.5508 4.21
3 0.408 0.261 0.026 31.5453 4.21
#SITES = 73: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.592065
2 31.550802
3 31.545295
4 31.457236
5 31.156792
6 31.113145
7 30.969230
8 30.625310
9 30.217475
10 28.624012
11 28.549790
12 28.538670
13 28.237968
14 28.138597
15 28.123153
16 27.962887
17 27.788654
18 27.742448
19 27.323001
20 27.189140
21 27.155106
22 27.144173
23 26.905978
24 26.897004
25 26.716003
26 26.637792
27 26.636802
28 26.633756
29 26.619495
30 26.172381
31 26.168875
32 26.144903
33 26.125969
34 26.096460
35 26.076206
36 26.066117
37 26.065664
38 26.062533
39 25.925721
40 25.900947
41 25.820420
42 25.787716
43 25.754354
44 25.661427
45 25.655497
46 25.609629
47 25.536137
48 25.526983
49 25.523041
50 25.519768
51 25.496436
52 25.443148
53 25.429412
54 25.366316
55 25.365687
56 25.307973
57 25.281758
58 25.226172
59 25.171766
60 25.167565
61 24.968243
62 24.954386
63 24.917682
64 24.882553
65 24.870795
66 24.849910
67 24.801924
68 24.794765
69 24.769984
70 24.753049
71 24.699816
72 24.568234
73 24.462657
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #31 of 41
0% 100%
|==| DONE
Top 73 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #31 of 41
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.472 0.992 0.356 +22.13 4.19 0 3 31.46/ 31.46
2 1 0.406 0.261 0.027 +21.73 4.22 12 3 31.59/ 31.59
3 7 0.250 0.848 0.434 +21.03 4.10 5 1 30.97/ 30.97
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.133609 3
2 21.726597 3
3 21.028317 1
$$
SET #20 of 32 TRIAL #32 of 41
-----------------------------
Search Euler = 319.7 14.8 102.0, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3695
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4849 (4.79)
Highest Score (Z-score): 31.9426 (4.27)
Lowest Score (Z-score): -8.67641 (-4.21)
Finding symmetry equivalents...
Done
1077 unique interpolated peaks in FTF
Storing points...
Done
1077 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.743 0.317 0.997 31.9946 4.28
2 0.963 0.063 0.001 30.7949 4.03
3 0.963 0.063 0.001 30.7791 4.03
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.994582
2 30.794912
3 30.779079
4 30.181409
5 29.118241
6 29.093589
7 28.754639
8 28.747946
9 28.322752
10 28.159183
11 28.152648
12 27.981599
13 27.918312
14 27.875030
15 27.867937
16 27.635483
17 27.624496
18 27.607706
19 27.540199
20 27.391691
21 27.377369
22 27.134139
23 27.097710
24 26.825416
25 26.767054
26 26.715605
27 26.713524
28 26.701434
29 26.537321
30 26.527117
31 26.525260
32 26.512837
33 26.439140
34 26.434716
35 26.408675
36 26.403547
37 26.355947
38 26.280349
39 26.212366
40 26.193352
41 26.166063
42 26.038423
43 25.920184
44 25.908736
45 25.791732
46 25.745665
47 25.735901
48 25.707778
49 25.668770
50 25.656752
51 25.653247
52 25.653167
53 25.608021
54 25.553924
55 25.505889
56 25.424129
57 25.412378
58 25.377722
59 25.360804
60 25.345406
61 25.336180
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #32 of 41
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #32 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.743 0.317 0.997 +21.61 4.28 0 1 31.99/ 31.99
2 3 0.963 0.063 0.001 +21.01 4.03 9 3 30.78/ 30.79
3 10 0.541 0.600 0.453 +19.96 3.48 14 1 28.16/ 28.16
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.610541 1
2 21.007417 3
3 19.964955 1
$$
SET #20 of 32 TRIAL #33 of 41
-----------------------------
Search Euler = 274.0 103.6 145.9, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9654
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.388 (5.07)
Highest Score (Z-score): 32.7464 (4.41)
Lowest Score (Z-score): -8.81591 (-3.79)
Finding symmetry equivalents...
Done
886 unique interpolated peaks in FTF
Storing points...
Done
886 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.491 0.976 0.347 32.8621 4.43
2 0.495 0.980 0.349 32.8271 4.42
3 0.503 0.993 0.359 32.3051 4.32
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.862058
2 32.827140
3 32.305096
4 31.525572
5 31.489455
6 31.456744
7 31.426723
8 30.931859
9 30.894597
10 30.847568
11 30.700118
12 30.684546
13 30.301034
14 29.382727
15 28.958843
16 28.916010
17 28.754227
18 28.721384
19 28.652262
20 28.483657
21 28.378455
22 28.234983
23 28.030518
24 27.976876
25 27.566011
26 27.141180
27 27.139002
28 26.938293
29 26.897414
30 26.860038
31 26.843685
32 26.776628
33 26.695257
34 26.684246
35 26.528388
36 26.456039
37 26.442173
38 26.430540
39 26.416910
40 26.344853
41 26.293268
42 26.220414
43 26.204173
44 26.186053
45 26.161588
46 26.127775
47 26.110167
48 26.083376
49 26.066973
50 25.966519
51 25.966010
52 25.924738
53 25.897038
54 25.874720
55 25.822865
56 25.764726
57 25.747802
58 25.743218
59 25.735982
60 25.734377
61 25.731324
62 25.703925
63 25.687623
64 25.659540
65 25.646535
66 25.612876
67 25.582016
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #33 of 41
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #33 of 41
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.491 0.976 0.347 +23.68 4.43 0 3 32.86/ 32.86
2 5 0.162 0.039 0.231 +22.84 4.16 8 2 31.49/ 31.53
3 10 0.220 0.975 0.350 +21.70 4.03 6 1 30.85/ 30.85
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.682119 3
2 22.844549 2
3 21.695288 1
$$
SET #20 of 32 TRIAL #34 of 41
-----------------------------
Search Euler = 90.6 107.5 123.3, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0769
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.3917 (4.94)
Highest Score (Z-score): 31.0897 (4.19)
Lowest Score (Z-score): -10.2583 (-4.18)
Finding symmetry equivalents...
Done
941 unique interpolated peaks in FTF
Storing points...
Done
941 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 61 sites over 67.5% of top
61 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.717 0.531 0.070 31.1270 4.20
2 0.742 0.009 0.427 28.8700 3.74
3 0.731 0.001 0.420 28.5918 3.68
#SITES = 61: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.127032
2 28.870006
3 28.591821
4 28.482103
5 27.907212
6 27.902940
7 27.812311
8 27.783630
9 27.664754
10 27.531347
11 27.359450
12 27.338171
13 27.078162
14 27.035144
15 26.828054
16 26.781641
17 26.729002
18 26.701221
19 26.683808
20 26.395497
21 26.343055
22 26.056921
23 26.054119
24 25.860549
25 25.755891
26 25.751418
27 25.566013
28 25.509820
29 25.499380
30 25.442023
31 25.441010
32 25.298543
33 25.207577
34 25.184457
35 25.091080
36 25.082708
37 25.073594
38 25.039927
39 24.981952
40 24.977182
41 24.952147
42 24.910408
43 24.905171
44 24.825615
45 24.811305
46 24.805442
47 24.791770
48 24.744161
49 24.727429
50 24.682587
51 24.666055
52 24.616499
53 24.578780
54 24.574805
55 24.524066
56 24.498324
57 24.497866
58 24.484282
59 24.457861
60 24.440828
61 24.429358
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #34 of 41
0% 100%
|==| DONE
Top 61 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #34 of 41
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 35 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.717 0.531 0.070 +22.44 4.20 0 1 31.13/ 31.13
2 7 0.439 0.931 0.379 +19.97 3.53 14 2 27.81/ 27.81
3 4 0.642 0.062 0.563 +19.71 3.66 14 2 28.48/ 28.48
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.439990 1
2 19.972676 2
3 19.711445 2
$$
SET #20 of 32 TRIAL #35 of 41
-----------------------------
Search Euler = 74.3 167.2 301.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6956
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3235 (4.69)
Highest Score (Z-score): 36.3889 (5.34)
Lowest Score (Z-score): -9.9905 (-4.54)
Finding symmetry equivalents...
Done
884 unique interpolated peaks in FTF
Storing points...
Done
884 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 8 sites over 67.5% of top
8 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.805 0.011 0.954 36.4841 5.36
2 0.224 0.963 0.530 32.2244 4.45
3 0.224 0.963 0.531 32.1960 4.45
#SITES = 8: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.484075
2 32.224445
3 32.195975
4 30.793592
5 30.551683
6 29.687528
7 28.653649
8 28.353238
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #35 of 41
0% 100%
|==| DONE
Top 8 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #35 of 41
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 5 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.805 0.011 0.954 +28.03 5.36 0 1 36.48/ 36.48
2 2 0.224 0.963 0.530 +22.74 4.45 15 2 32.22/ 32.22
3 4 0.480 0.936 0.544 +21.75 4.15 12 2 30.79/ 30.79
#SITES = 5: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 28.031961 1
2 22.740108 2
3 21.750488 2
$$
SET #20 of 32 TRIAL #36 of 41
-----------------------------
Search Euler = 26.1 163.2 267.1, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4995
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2964 (4.91)
Highest Score (Z-score): 34.649 (4.96)
Lowest Score (Z-score): -10.6248 (-4.26)
Finding symmetry equivalents...
Done
890 unique interpolated peaks in FTF
Storing points...
Done
890 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 25 sites over 67.5% of top
25 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.689 0.495 0.494 34.7123 4.97
2 0.464 0.912 0.311 31.9673 4.41
3 0.115 0.182 0.554 31.4705 4.31
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.712326
2 31.967323
3 31.470487
4 30.248404
5 29.300482
6 29.255193
7 28.704210
8 28.464067
9 28.458867
10 28.197350
11 28.097310
12 28.072322
13 28.037071
14 27.988423
15 27.731173
16 27.681946
17 27.658428
18 27.510576
19 27.450986
20 27.428779
21 27.231637
22 27.221870
23 27.049762
24 27.023777
25 26.785036
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #36 of 41
0% 100%
|==| DONE
Top 25 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #36 of 41
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 19 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.689 0.495 0.494 +23.97 4.97 0 1 34.71/ 34.71
2 2 0.464 0.912 0.311 +23.65 4.41 10 1 31.97/ 31.97
3 3 0.115 0.182 0.554 +22.34 4.31 11 1 31.47/ 31.47
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.972800 1
2 23.649295 1
3 22.336893 1
$$
SET #20 of 32 TRIAL #37 of 41
-----------------------------
Search Euler = 276.0 66.7 131.9, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9811
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.5381 (4.92)
Highest Score (Z-score): 30.7893 (4.11)
Lowest Score (Z-score): -9.13864 (-4.00)
Finding symmetry equivalents...
Done
993 unique interpolated peaks in FTF
Storing points...
Done
993 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 68 sites over 67.5% of top
68 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.925 0.811 0.442 31.0083 4.16
2 0.925 0.810 0.442 30.9910 4.16
3 0.653 0.458 0.104 30.8584 4.13
#SITES = 68: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.008305
2 30.990960
3 30.858357
4 30.813187
5 30.188672
6 29.783729
7 29.602527
8 29.601780
9 29.581975
10 28.857144
11 28.846006
12 28.173140
13 28.163368
14 28.079807
15 27.819072
16 27.787466
17 27.737072
18 27.735021
19 27.622742
20 27.592384
21 27.265078
22 27.172675
23 26.888337
24 26.879362
25 26.620245
26 26.610176
27 26.566665
28 26.497327
29 26.494499
30 26.121642
31 26.098200
32 26.093772
33 26.087727
34 26.025070
35 26.023448
36 25.978281
37 25.886595
38 25.882611
39 25.857344
40 25.705892
41 25.673254
42 25.659288
43 25.652343
44 25.651172
45 25.582032
46 25.483673
47 25.408800
48 25.327770
49 25.296476
50 25.293662
51 25.082017
52 25.034545
53 24.929739
54 24.860281
55 24.847157
56 24.846131
57 24.769898
58 24.749059
59 24.746348
60 24.740563
61 24.700668
62 24.685460
63 24.684743
64 24.676429
65 24.583417
66 24.575288
67 24.540906
68 24.357070
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #37 of 41
0% 100%
|==| DONE
Top 68 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #37 of 41
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.925 0.811 0.442 +21.84 4.16 0 2 31.01/ 31.01
2 3 0.653 0.458 0.104 +21.71 4.13 10 3 30.86/ 30.86
3 9 0.362 0.671 0.056 +21.49 3.87 14 2 29.58/ 29.60
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.839255 2
2 21.706748 3
3 21.488886 2
$$
SET #20 of 32 TRIAL #38 of 41
-----------------------------
Search Euler = 43.5 171.0 266.1, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.817
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0373 (4.80)
Highest Score (Z-score): 36.7426 (5.35)
Lowest Score (Z-score): -9.32045 (-4.24)
Finding symmetry equivalents...
Done
979 unique interpolated peaks in FTF
Storing points...
Done
979 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 12 sites over 67.5% of top
12 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.807 0.019 0.952 36.9066 5.39
2 0.806 0.018 0.952 36.9055 5.39
3 0.821 0.034 0.957 35.9247 5.18
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.906559
2 36.905509
3 35.924668
4 31.296208
5 30.684899
6 30.679380
7 29.463056
8 29.117716
9 28.945574
10 28.678445
11 28.640678
12 28.631659
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #38 of 41
0% 100%
|==| DONE
Top 12 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #38 of 41
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 6 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.806 0.018 0.952 +27.80 5.39 0 3 36.91/ 36.91
2 5 0.486 0.938 0.543 +21.99 4.09 12 2 30.68/ 30.68
3 4 0.219 0.958 0.532 +21.34 4.22 15 1 31.30/ 31.30
#SITES = 6: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.799743 3
2 21.994245 2
3 21.337212 1
$$
SET #20 of 32 TRIAL #39 of 41
-----------------------------
Search Euler = 273.4 117.3 125.9, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5693
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5313 (4.66)
Highest Score (Z-score): 29.8742 (3.94)
Lowest Score (Z-score): -7.66157 (-4.12)
Finding symmetry equivalents...
Done
1144 unique interpolated peaks in FTF
Storing points...
Done
1144 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 106 sites over 67.5% of top
106 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.734 0.957 0.451 30.0556 3.97
2 0.734 0.957 0.451 30.0530 3.97
3 0.546 0.032 0.380 29.7368 3.91
#SITES = 106: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.055642
2 30.053021
3 29.736847
4 29.629875
5 29.472664
6 29.424472
7 29.182745
8 28.868428
9 28.773803
10 28.767705
11 28.739706
12 28.445799
13 28.434112
14 28.433429
15 28.402907
16 28.282275
17 27.981062
18 27.815566
19 27.795301
20 27.788404
21 27.615505
22 27.583141
23 27.517505
24 27.148663
25 27.105371
26 27.044145
27 26.980458
28 26.906937
29 26.898286
30 26.755106
31 26.739570
32 26.721950
33 26.697685
34 26.550924
35 26.515840
36 26.503859
37 26.371049
38 26.357341
39 26.337011
40 26.326285
41 26.319444
42 26.313637
43 26.270619
44 26.235716
45 26.191432
46 26.150545
47 26.116737
48 26.112595
49 26.109331
50 26.089778
51 25.943619
52 25.925511
53 25.921224
54 25.902615
55 25.898200
56 25.874174
57 25.839307
58 25.792466
59 25.776768
60 25.755640
61 25.742582
62 25.741287
63 25.739480
64 25.734916
65 25.728150
66 25.574146
67 25.488190
68 25.370560
69 25.314503
70 25.291879
71 25.286443
72 25.279042
73 25.276688
74 25.262557
75 25.257573
76 25.081756
77 25.063433
78 24.930219
79 24.860211
80 24.832517
81 24.802808
82 24.792141
83 24.788549
84 24.770880
85 24.745653
86 24.692638
87 24.680998
88 24.640407
89 24.611621
90 24.596885
91 24.574340
92 24.455797
93 24.429904
94 24.411791
95 24.411162
96 24.410687
97 24.372155
98 24.340198
99 24.324530
100 24.288796
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #39 of 41
0% 100%
|==| DONE
Top 106 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #39 of 41
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.546 0.032 0.380 +21.42 3.91 0 2 29.74/ 29.74
2 2 0.734 0.957 0.451 +21.16 3.97 5 2 30.05/ 30.06
3 7 0.536 0.044 0.390 +20.91 3.79 0 1 29.18/ 29.18
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.418442 2
2 21.155218 2
3 20.908146 1
$$
SET #20 of 32 TRIAL #40 of 41
-----------------------------
Search Euler = 94.5 64.6 126.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2727
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0084 (4.70)
Highest Score (Z-score): 29.3564 (3.90)
Lowest Score (Z-score): -7.81154 (-4.00)
Finding symmetry equivalents...
Done
934 unique interpolated peaks in FTF
Storing points...
Done
934 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 128 sites over 67.5% of top
128 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.567 0.913 0.836 29.4421 3.92
2 0.189 0.886 0.994 29.3940 3.91
3 0.114 0.379 0.986 28.9006 3.80
#SITES = 128: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.442053
2 29.393966
3 28.900630
4 28.420319
5 28.416562
6 28.397766
7 28.379417
8 28.146227
9 27.806967
10 27.701538
11 27.590077
12 27.559643
13 27.554141
14 27.524033
15 26.636062
16 26.635477
17 26.583957
18 26.573994
19 26.521866
20 26.452884
21 26.443257
22 26.384782
23 26.297146
24 26.174941
25 26.169731
26 26.126833
27 26.076822
28 26.075974
29 25.866430
30 25.837376
31 25.811733
32 25.807175
33 25.600817
34 25.531157
35 25.449237
36 25.334305
37 25.334039
38 25.332762
39 25.317463
40 25.289171
41 25.261587
42 25.256507
43 25.240210
44 25.240012
45 25.221597
46 25.220561
47 25.217597
48 25.216244
49 25.207637
50 25.199213
51 25.199032
52 25.190105
53 25.148186
54 25.066380
55 24.990720
56 24.861963
57 24.814318
58 24.785852
59 24.771479
60 24.768087
61 24.755438
62 24.749941
63 24.740763
64 24.721521
65 24.719457
66 24.708006
67 24.707436
68 24.663796
69 24.637010
70 24.619207
71 24.601010
72 24.595032
73 24.589099
74 24.578077
75 24.501025
76 24.468606
77 24.331906
78 24.330135
79 24.305574
80 24.299934
81 24.296278
82 24.284160
83 24.260623
84 24.209032
85 24.184200
86 24.155843
87 24.120449
88 24.120379
89 24.084537
90 24.082139
91 24.048272
92 23.993732
93 23.950745
94 23.896911
95 23.861784
96 23.858383
97 23.853804
98 23.853705
99 23.829196
100 23.823977
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #40 of 41
0% 100%
|==| DONE
Top 128 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #40 of 41
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 67 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.114 0.379 0.986 +21.38 3.80 0 1 28.90/ 28.90
2 5 0.447 0.536 0.790 +20.73 3.70 9 2 28.42/ 28.42
3 1 0.567 0.913 0.836 +20.11 3.92 10 1 29.44/ 29.44
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.383119 1
2 20.727211 2
3 20.106302 1
$$
SET #20 of 32 TRIAL #41 of 41
-----------------------------
Search Euler = 292.9 6.5 115.0, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 139.1 22.1 108.7 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.36411
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.1322
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4095 (4.99)
Highest Score (Z-score): 30.5967 (4.05)
Lowest Score (Z-score): -11.5796 (-4.41)
Finding symmetry equivalents...
Done
1042 unique interpolated peaks in FTF
Storing points...
Done
1042 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 88 sites over 67.5% of top
88 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.469 0.155 0.428 30.6302 4.05
2 0.191 0.875 0.472 30.1227 3.95
3 0.190 0.875 0.472 30.1113 3.95
#SITES = 88: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.630171
2 30.122722
3 30.111287
4 29.783945
5 29.053089
6 28.497025
7 28.487386
8 27.622694
9 27.550751
10 27.521945
11 27.513608
12 27.427497
13 27.414889
14 27.405728
15 27.404670
16 27.373310
17 27.370289
18 27.369281
19 27.364445
20 27.333340
21 27.256424
22 27.158508
23 27.157536
24 27.147169
25 27.085769
26 27.030830
27 27.026887
28 26.972329
29 26.970502
30 26.901051
31 26.698536
32 26.497592
33 26.494763
34 26.440983
35 26.337082
36 26.279710
37 26.254104
38 26.146147
39 26.110470
40 25.892440
41 25.874691
42 25.871732
43 25.864134
44 25.767263
45 25.738819
46 25.616293
47 25.615393
48 25.614707
49 25.588092
50 25.571561
51 25.484211
52 25.460669
53 25.409736
54 25.393107
55 25.337321
56 25.273062
57 25.151653
58 25.130617
59 25.119163
60 25.106779
61 25.072031
62 25.038397
63 24.964694
64 24.946414
65 24.914420
66 24.902382
67 24.896000
68 24.873982
69 24.866282
70 24.838855
71 24.827835
72 24.818833
73 24.800814
74 24.636507
75 24.626103
76 24.571871
77 24.419012
78 24.411308
79 24.396187
80 24.306295
81 24.259152
82 24.215972
83 24.168516
84 24.118504
85 24.116502
86 24.114969
87 24.111846
88 24.080872
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #20 of 32 TRIAL #41 of 41
0% 100%
|==| DONE
Top 88 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #20 of 32 TRIAL #41 of 41
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.469 0.155 0.428 +20.78 4.05 0 1 30.63/ 30.63
2 4 0.626 0.978 0.360 +20.74 3.88 6 1 29.78/ 29.78
3 3 0.190 0.875 0.472 +20.44 3.95 6 2 30.11/ 30.12
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.776154 1
2 20.744535 1
3 20.441793 2
$$
------------------------------
TRANSLATION FUNCTION #21 OF 32
------------------------------
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Set #21: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
This TF set has 13 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 100.4 66.8 131.8 autoMR
2 276.4 112.6 149.9 autoMR
3 272.3 113.4 140.5 autoMR
4 277.5 115.5 145.9 autoMR
5 91.9 110.2 136.6 autoMR
6 271.3 72.5 312.5 autoMR
7 97.8 63.4 136.4 autoMR
8 192.8 2.4 46.8 autoMR
9 275.2 74.5 129.5 autoMR
10 202.1 172.1 256.5 autoMR
11 271.3 112.3 150.4 autoMR
12 89.0 67.2 321.7 autoMR
13 260.8 111.9 318.6 autoMR
SET #21 of 32 TRIAL #1 of 13
----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5382
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0136 (4.60)
Highest Score (Z-score): 32.7413 (4.29)
Lowest Score (Z-score): -7.21635 (-4.40)
Finding symmetry equivalents...
Done
937 unique interpolated peaks in FTF
Storing points...
Done
937 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 53 sites over 67.5% of top
53 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.193 0.115 0.960 32.9448 4.33
2 0.366 0.768 0.715 32.5297 4.24
3 0.372 0.778 0.721 32.1896 4.17
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.944769
2 32.529745
3 32.189575
4 32.052351
5 31.474864
6 31.225996
7 31.215262
8 29.970648
9 29.957147
10 29.802104
11 29.776044
12 29.371036
13 29.141135
14 29.020435
15 28.674420
16 28.654011
17 28.611542
18 28.565717
19 28.225656
20 28.204916
21 28.104921
22 28.029668
23 27.907703
24 27.750946
25 27.730554
26 27.723545
27 27.688281
28 27.684885
29 27.655284
30 27.515970
31 27.465503
32 27.435139
33 27.435070
34 27.238271
35 27.211999
36 27.192323
37 27.180977
38 27.100098
39 26.912633
40 26.874275
41 26.866010
42 26.785646
43 26.772424
44 26.748890
45 26.716024
46 26.664134
47 26.622544
48 26.612953
49 26.600245
50 26.542561
51 26.533163
52 26.515553
53 26.478184
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #1 of 13
0% 100%
|==| DONE
Top 53 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #1 of 13
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.193 0.115 0.960 +24.77 4.33 0 1 32.94/ 32.94
2 2 0.366 0.768 0.715 +24.42 4.24 11 2 32.53/ 32.53
3 5 0.662 0.001 0.014 +23.46 4.01 10 1 31.47/ 31.47
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.770064 1
2 24.422954 2
3 23.462349 1
$$
SET #21 of 32 TRIAL #2 of 13
----------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.115
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3803 (4.73)
Highest Score (Z-score): 32.944 (4.35)
Lowest Score (Z-score): -6.58307 (-4.01)
Finding symmetry equivalents...
Done
1029 unique interpolated peaks in FTF
Storing points...
Done
1029 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.384 0.938 0.879 32.9532 4.35
2 0.384 0.939 0.879 32.9481 4.35
3 0.891 0.950 0.512 31.3053 4.00
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.953166
2 32.948140
3 31.305274
4 30.567487
5 30.147277
6 29.685185
7 29.680495
8 29.619951
9 29.303138
10 29.265932
11 29.247991
12 29.060979
13 29.008271
14 28.946208
15 28.919997
16 28.881253
17 28.856509
18 28.185921
19 28.078023
20 28.041006
21 27.822465
22 27.783635
23 27.681332
24 27.555078
25 27.538342
26 27.480116
27 27.444765
28 27.413026
29 27.397346
30 27.372635
31 27.356267
32 27.318294
33 27.154131
34 27.101445
35 27.087132
36 27.040300
37 26.995148
38 26.993956
39 26.814762
40 26.768999
41 26.762844
42 26.656047
43 26.645398
44 26.632055
45 26.616073
46 26.592195
47 26.586876
48 26.580904
49 26.466982
50 26.432576
51 26.421801
52 26.359656
53 26.349544
54 26.331646
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #2 of 13
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #2 of 13
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.384 0.938 0.879 +24.31 4.35 0 2 32.95/ 32.95
2 3 0.891 0.950 0.512 +22.94 4.00 14 1 31.31/ 31.31
3 5 0.852 0.948 0.879 +21.82 3.76 10 2 30.15/ 30.57
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.313185 2
2 22.943165 1
3 21.821667 2
$$
SET #21 of 32 TRIAL #3 of 13
----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4347
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.478 (4.75)
Highest Score (Z-score): 35.8266 (4.91)
Lowest Score (Z-score): -5.4924 (-3.78)
Finding symmetry equivalents...
Done
922 unique interpolated peaks in FTF
Storing points...
Done
922 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 17 sites over 67.5% of top
17 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.379 0.936 0.882 35.8985 4.93
2 0.380 0.937 0.883 35.8793 4.92
3 0.885 0.950 0.509 34.1098 4.55
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.898492
2 35.879302
3 34.109799
4 31.424793
5 29.634080
6 29.450779
7 29.276438
8 28.996355
9 28.885464
10 28.784238
11 28.764519
12 28.751179
13 28.730855
14 28.698079
15 28.646245
16 28.440916
17 28.437706
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #3 of 13
0% 100%
|==| DONE
Top 17 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #3 of 13
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.379 0.936 0.882 +26.60 4.93 0 2 35.90/ 35.90
2 3 0.885 0.950 0.509 +24.64 4.55 14 1 34.11/ 34.11
3 4 0.654 0.188 0.989 +23.50 3.99 5 1 31.42/ 31.42
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.599298 2
2 24.643998 1
3 23.500393 1
$$
SET #21 of 32 TRIAL #4 of 13
----------------------------
Search Euler = 277.5 115.5 145.9, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4071
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.0131 (4.73)
Highest Score (Z-score): 32.7318 (4.38)
Lowest Score (Z-score): -6.29798 (-3.87)
Finding symmetry equivalents...
Done
1040 unique interpolated peaks in FTF
Storing points...
Done
1040 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 51 sites over 67.5% of top
51 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.384 0.935 0.883 32.9646 4.43
2 0.383 0.934 0.883 32.9505 4.42
3 0.887 0.955 0.510 32.1443 4.25
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.964608
2 32.950511
3 32.144345
4 32.137672
5 31.525665
6 30.005204
7 29.770329
8 29.300786
9 29.280832
10 29.081137
11 29.039831
12 28.916232
13 28.715815
14 28.675974
15 28.656730
16 28.290657
17 28.249930
18 28.188300
19 28.149567
20 27.925861
21 27.925624
22 27.905076
23 27.803053
24 27.695622
25 27.681054
26 27.675067
27 27.674216
28 27.491499
29 27.378827
30 27.363324
31 27.255111
32 26.989264
33 26.968063
34 26.918079
35 26.904563
36 26.807494
37 26.790293
38 26.771567
39 26.755595
40 26.723997
41 26.715946
42 26.594537
43 26.588087
44 26.581670
45 26.578691
46 26.542568
47 26.537274
48 26.486409
49 26.459847
50 26.431556
51 26.390077
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #4 of 13
0% 100%
|==| DONE
Top 51 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #4 of 13
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 32 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.383 0.934 0.883 +24.35 4.42 0 2 32.95/ 32.96
2 4 0.886 0.955 0.510 +23.54 4.25 14 2 32.14/ 32.14
3 5 0.660 0.188 0.995 +23.41 4.12 6 1 31.53/ 31.53
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.351021 2
2 23.539081 2
3 23.409218 1
$$
SET #21 of 32 TRIAL #5 of 13
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6169
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4933 (5.30)
Highest Score (Z-score): 36.0375 (4.82)
Lowest Score (Z-score): -10.5258 (-3.96)
Finding symmetry equivalents...
Done
752 unique interpolated peaks in FTF
Storing points...
Done
752 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 23 sites over 67.5% of top
23 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.621 0.004 0.934 36.1132 4.83
2 0.621 0.004 0.934 36.0994 4.83
3 0.706 0.608 0.003 33.1489 4.27
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.113249
2 36.099404
3 33.148858
4 33.141456
5 32.532254
6 32.168030
7 32.142333
8 32.116909
9 31.664926
10 30.574909
11 28.962623
12 28.867588
13 28.675184
14 28.665511
15 28.657603
16 28.627932
17 28.561759
18 28.531224
19 28.451281
20 28.193489
21 28.118419
22 28.111169
23 27.872130
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #5 of 13
0% 100%
|==| DONE
Top 23 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #5 of 13
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 14 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.621 0.004 0.934 +23.78 4.83 0 2 36.11/ 36.11
2 8 0.562 0.508 0.103 +22.62 4.08 11 2 32.12/ 32.14
3 4 0.706 0.608 0.003 +22.24 4.27 10 2 33.14/ 33.15
#SITES = 14: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.779562 2
2 22.615437 2
3 22.243657 2
$$
SET #21 of 32 TRIAL #6 of 13
----------------------------
Search Euler = 271.3 72.5 312.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0478
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0568 (5.03)
Highest Score (Z-score): 31.5658 (4.07)
Lowest Score (Z-score): -8.76413 (-3.94)
Finding symmetry equivalents...
Done
802 unique interpolated peaks in FTF
Storing points...
Done
802 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 66 sites over 67.5% of top
66 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.497 0.699 0.035 31.6892 4.10
2 0.968 0.708 0.565 30.3482 3.83
3 0.972 0.710 0.565 30.3214 3.83
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.689235
2 30.348233
3 30.321384
4 29.822593
5 29.501175
6 29.482893
7 29.099210
8 29.029340
9 29.021524
10 28.989845
11 28.939744
12 28.810006
13 28.776970
14 28.496337
15 28.299188
16 28.207332
17 28.195678
18 28.044179
19 27.976779
20 27.968207
21 27.931863
22 27.928391
23 27.476567
24 27.290236
25 27.251608
26 27.178390
27 27.161056
28 26.866685
29 26.766117
30 26.760376
31 26.506269
32 26.504828
33 26.479943
34 26.439708
35 26.425293
36 26.420694
37 26.324739
38 26.263364
39 26.074781
40 26.062601
41 25.882073
42 25.836355
43 25.730033
44 25.647649
45 25.599774
46 25.591240
47 25.587154
48 25.579609
49 25.536445
50 25.509057
51 25.504774
52 25.423919
53 25.347410
54 25.275240
55 25.253993
56 25.245506
57 25.235940
58 25.235921
59 25.196580
60 25.171184
61 25.170134
62 25.157001
63 25.084281
64 25.079748
65 25.066800
66 25.066028
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #6 of 13
0% 100%
|==| DONE
Top 66 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #6 of 13
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.497 0.699 0.035 +21.42 4.10 0 1 31.69/ 31.69
2 10 0.798 0.058 0.446 +20.43 3.56 11 1 28.99/ 28.99
3 2 0.968 0.708 0.565 +20.16 3.83 16 3 30.35/ 30.35
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.420436 1
2 20.425763 1
3 20.156336 3
$$
SET #21 of 32 TRIAL #7 of 13
----------------------------
Search Euler = 97.8 63.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0943
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4259 (4.59)
Highest Score (Z-score): 30.6255 (4.18)
Lowest Score (Z-score): -7.08421 (-4.03)
Finding symmetry equivalents...
Done
932 unique interpolated peaks in FTF
Storing points...
Done
932 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 56 sites over 67.5% of top
56 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.666 0.001 0.021 30.7275 4.21
2 0.666 0.001 0.021 30.7002 4.20
3 0.359 0.773 0.711 30.6185 4.18
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.727476
2 30.700207
3 30.618489
4 29.744682
5 29.121163
6 29.113780
7 28.883664
8 28.877914
9 28.505839
10 28.207413
11 27.857053
12 27.368092
13 27.367721
14 27.359305
15 27.335197
16 27.256538
17 27.038873
18 26.795151
19 26.793253
20 26.750353
21 26.713789
22 26.594014
23 26.460861
24 26.429596
25 26.377010
26 26.367034
27 26.361437
28 26.314450
29 26.308618
30 26.275028
31 26.083795
32 25.991049
33 25.551072
34 25.540787
35 25.517038
36 25.459748
37 25.448726
38 25.444986
39 25.382924
40 25.223075
41 25.204758
42 25.125541
43 25.080992
44 25.031077
45 25.006003
46 24.965727
47 24.950822
48 24.874255
49 24.866738
50 24.830417
51 24.792464
52 24.755921
53 24.707741
54 24.686256
55 24.557086
56 24.531107
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #7 of 13
0% 100%
|==| DONE
Top 56 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #7 of 13
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 34 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.666 0.001 0.021 +22.56 4.21 0 2 30.73/ 30.73
2 3 0.359 0.773 0.711 +22.42 4.18 9 1 30.62/ 30.62
3 4 0.750 0.913 0.806 +20.63 3.99 6 1 29.74/ 29.74
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.555754 2
2 22.415809 1
3 20.634073 1
$$
SET #21 of 32 TRIAL #8 of 13
----------------------------
Search Euler = 192.8 2.4 46.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7604
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3904 (4.62)
Highest Score (Z-score): 30.4339 (4.12)
Lowest Score (Z-score): -6.80511 (-3.93)
Finding symmetry equivalents...
Done
1011 unique interpolated peaks in FTF
Storing points...
Done
1011 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.709 0.081 0.459 30.6624 4.17
2 0.709 0.081 0.459 30.6604 4.17
3 0.199 0.829 0.474 30.0662 4.04
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.662450
2 30.660401
3 30.066200
4 30.039745
5 28.993736
6 28.981794
7 28.314744
8 28.271625
9 27.831137
10 27.230885
11 27.206109
12 27.200277
13 27.191064
14 27.133810
15 27.037298
16 27.014394
17 26.968577
18 26.910990
19 26.870998
20 26.770705
21 26.692787
22 26.691858
23 26.668878
24 26.665506
25 26.569333
26 26.559928
27 26.515430
28 26.489266
29 26.480751
30 26.471425
31 26.415856
32 26.401879
33 26.285504
34 26.014661
35 25.982313
36 25.964599
37 25.960192
38 25.947132
39 25.942403
40 25.898990
41 25.866731
42 25.850906
43 25.755112
44 25.702567
45 25.651626
46 25.650184
47 25.625531
48 25.615262
49 25.593122
50 25.574635
51 25.523186
52 25.449256
53 25.407648
54 25.404157
55 25.378925
56 25.375567
57 25.326184
58 25.285768
59 25.265418
60 25.180803
61 25.171741
62 25.066885
63 25.065272
64 25.054283
65 24.996193
66 24.934494
67 24.933320
68 24.905456
69 24.860110
70 24.851806
71 24.830702
72 24.739433
73 24.675172
74 24.663704
75 24.654890
76 24.650402
77 24.557551
78 24.519376
79 24.484844
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #8 of 13
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #8 of 13
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.709 0.081 0.459 +21.74 4.17 0 2 30.66/ 30.66
2 4 0.199 0.828 0.474 +21.63 4.03 9 2 30.04/ 30.07
3 6 0.896 0.368 0.483 +21.03 3.80 5 2 28.98/ 28.99
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.738657 2
2 21.633248 2
3 21.032651 2
$$
SET #21 of 32 TRIAL #9 of 13
----------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6282
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7749 (4.86)
Highest Score (Z-score): 30.4938 (4.05)
Lowest Score (Z-score): -9.46829 (-4.16)
Finding symmetry equivalents...
Done
833 unique interpolated peaks in FTF
Storing points...
Done
833 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 100 sites over 67.5% of top
100 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.230 0.515 0.421 30.5958 4.07
2 0.905 0.389 0.821 30.4477 4.04
3 0.345 0.862 0.769 29.6427 3.88
#SITES = 100: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.595765
2 30.447738
3 29.642741
4 29.038934
5 28.898097
6 28.689649
7 28.577599
8 28.570669
9 28.548944
10 28.478427
11 28.042761
12 28.021229
13 27.960404
14 27.837225
15 27.674468
16 27.646929
17 27.462957
18 27.345813
19 27.168317
20 27.158312
21 27.115586
22 27.111801
23 27.100319
24 27.077733
25 27.076423
26 26.902484
27 26.684502
28 26.680753
29 26.575216
30 26.509053
31 26.503064
32 26.501103
33 26.256794
34 26.211426
35 26.137911
36 26.118627
37 25.864039
38 25.849767
39 25.839464
40 25.838436
41 25.827301
42 25.744764
43 25.738478
44 25.716285
45 25.705485
46 25.674293
47 25.659726
48 25.638115
49 25.565056
50 25.550415
51 25.269625
52 25.250595
53 25.243940
54 25.231181
55 25.218559
56 25.213684
57 25.171490
58 25.153977
59 25.080316
60 25.065972
61 25.057886
62 24.998170
63 24.952788
64 24.927106
65 24.921912
66 24.916606
67 24.911144
68 24.904270
69 24.869837
70 24.783200
71 24.770931
72 24.763721
73 24.763511
74 24.743204
75 24.713286
76 24.672615
77 24.648559
78 24.628022
79 24.601919
80 24.564130
81 24.554843
82 24.548126
83 24.547901
84 24.545855
85 24.526081
86 24.476831
87 24.464228
88 24.459580
89 24.436025
90 24.418328
91 24.404678
92 24.387473
93 24.385283
94 24.375683
95 24.352474
96 24.310288
97 24.309321
98 24.279215
99 24.276219
100 24.180466
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #9 of 13
0% 100%
|==| DONE
Top 100 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #9 of 13
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.905 0.389 0.821 +21.23 4.04 0 1 30.45/ 30.45
2 12 0.158 0.013 0.927 +20.87 3.55 11 3 28.02/ 28.04
3 1 0.230 0.515 0.421 +20.84 4.07 13 1 30.60/ 30.60
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.228367 1
2 20.872528 3
3 20.835624 1
$$
SET #21 of 32 TRIAL #10 of 13
-----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2587
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.9485 (4.82)
Highest Score (Z-score): 31.0875 (4.18)
Lowest Score (Z-score): -8.05861 (-3.94)
Finding symmetry equivalents...
Done
873 unique interpolated peaks in FTF
Storing points...
Done
873 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 58 sites over 67.5% of top
58 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.316 0.752 0.999 31.2766 4.22
2 0.317 0.753 0.999 31.2572 4.21
3 0.864 0.117 0.394 30.4120 4.04
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.276596
2 31.257177
3 30.412043
4 30.409579
5 29.598742
6 29.596274
7 29.566374
8 28.981452
9 28.896151
10 28.851857
11 28.846142
12 28.777582
13 28.445842
14 28.268189
15 28.179372
16 28.176369
17 28.155068
18 27.970954
19 27.940168
20 27.629102
21 27.392300
22 27.373070
23 27.355559
24 27.352540
25 27.226652
26 27.143271
27 27.124489
28 27.100593
29 27.055427
30 27.049431
31 26.741610
32 26.579025
33 26.498406
34 26.396281
35 26.088569
36 26.086874
37 26.077329
38 26.056744
39 25.913435
40 25.909533
41 25.843436
42 25.813120
43 25.664721
44 25.613133
45 25.558834
46 25.440417
47 25.201671
48 25.097583
49 25.047087
50 25.046930
51 24.986721
52 24.984258
53 24.973120
54 24.928250
55 24.845209
56 24.839462
57 24.810721
58 24.682744
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #10 of 13
0% 100%
|==| DONE
Top 58 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #10 of 13
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.316 0.752 0.999 +23.08 4.22 0 2 31.28/ 31.28
2 3 0.864 0.117 0.394 +21.48 4.04 13 2 30.41/ 30.41
3 5 0.864 0.453 0.805 +21.17 3.87 9 2 29.60/ 29.60
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.076058 2
2 21.477957 2
3 21.166056 2
$$
SET #21 of 32 TRIAL #11 of 13
-----------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6241
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4062 (4.74)
Highest Score (Z-score): 31.1901 (4.38)
Lowest Score (Z-score): -8.67485 (-4.02)
Finding symmetry equivalents...
Done
943 unique interpolated peaks in FTF
Storing points...
Done
943 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 47 sites over 67.5% of top
47 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.382 0.942 0.878 31.2599 4.40
2 0.381 0.941 0.877 31.1984 4.38
3 0.895 0.942 0.513 29.0978 3.94
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.259915
2 31.198419
3 29.097830
4 28.675214
5 28.640727
6 27.543020
7 27.538903
8 27.535307
9 27.494633
10 27.272778
11 27.141074
12 26.965211
13 26.946357
14 26.882269
15 26.682682
16 26.595473
17 26.549826
18 26.523072
19 26.506776
20 26.498608
21 26.404625
22 26.348811
23 26.331255
24 26.289132
25 26.254108
26 26.229096
27 25.928434
28 25.686472
29 25.641992
30 25.518580
31 25.509685
32 25.494120
33 25.407212
34 25.399679
35 25.376806
36 25.362352
37 25.350217
38 25.228003
39 24.963336
40 24.899970
41 24.824078
42 24.757559
43 24.741395
44 24.717995
45 24.648368
46 24.613157
47 24.585083
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #11 of 13
0% 100%
|==| DONE
Top 47 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #11 of 13
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.382 0.942 0.878 +22.70 4.40 0 2 31.26/ 31.26
2 5 0.631 0.335 0.165 +20.56 3.84 9 2 28.64/ 28.68
3 3 0.895 0.942 0.513 +20.23 3.94 13 1 29.10/ 29.10
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.703785 2
2 20.559719 2
3 20.228232 1
$$
SET #21 of 32 TRIAL #12 of 13
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8955
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1522 (4.68)
Highest Score (Z-score): 30.7624 (4.19)
Lowest Score (Z-score): -5.74203 (-3.61)
Finding symmetry equivalents...
Done
994 unique interpolated peaks in FTF
Storing points...
Done
994 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 84 sites over 67.5% of top
84 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.281 0.614 0.224 30.8048 4.20
2 0.831 0.051 0.990 29.9407 4.02
3 0.830 0.049 0.990 29.8937 4.01
#SITES = 84: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.804764
2 29.940717
3 29.893673
4 29.803638
5 29.741188
6 29.385750
7 28.693938
8 28.580927
9 28.264403
10 27.772964
11 27.772453
12 27.750866
13 27.633892
14 27.629951
15 27.592050
16 27.540072
17 27.521336
18 27.157177
19 27.144281
20 26.989828
21 26.987477
22 26.811849
23 26.789999
24 26.729579
25 26.677454
26 26.630609
27 26.579933
28 26.539626
29 26.524454
30 26.445093
31 26.216706
32 26.039129
33 26.036680
34 26.025574
35 26.002202
36 25.935848
37 25.930508
38 25.915770
39 25.846051
40 25.829794
41 25.703298
42 25.699449
43 25.657437
44 25.579275
45 25.494468
46 25.491781
47 25.413500
48 25.368485
49 25.303508
50 25.263664
51 25.241705
52 25.215591
53 25.099645
54 25.096648
55 25.090978
56 25.043404
57 25.039384
58 24.984581
59 24.981943
60 24.979269
61 24.904345
62 24.876750
63 24.869792
64 24.847526
65 24.783871
66 24.776611
67 24.745973
68 24.726194
69 24.721869
70 24.701639
71 24.660283
72 24.628088
73 24.608993
74 24.600504
75 24.590880
76 24.576304
77 24.571885
78 24.541144
79 24.517645
80 24.507185
81 24.504362
82 24.488512
83 24.447885
84 24.436629
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #12 of 13
0% 100%
|==| DONE
Top 84 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #12 of 13
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.281 0.614 0.224 +22.24 4.20 0 1 30.80/ 30.80
2 6 0.845 0.065 0.991 +20.74 3.90 10 3 29.39/ 29.94
3 7 0.534 0.293 0.027 +20.28 3.75 11 2 28.69/ 28.69
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.241879 1
2 20.737212 3
3 20.281951 2
$$
SET #21 of 32 TRIAL #13 of 13
-----------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 253.9 79.0 331.8 FRAC 0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.79052
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7313
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0954 (4.69)
Highest Score (Z-score): 31.9184 (4.44)
Lowest Score (Z-score): -10.218 (-4.54)
Finding symmetry equivalents...
Done
843 unique interpolated peaks in FTF
Storing points...
Done
843 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 57 sites over 67.5% of top
57 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.753 0.856 0.919 31.9568 4.45
2 0.752 0.855 0.919 31.9538 4.45
3 0.486 0.914 0.989 30.7483 4.19
#SITES = 57: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.956752
2 31.953811
3 30.748345
4 30.743439
5 30.240850
6 30.204809
7 30.122713
8 30.113685
9 29.864990
10 29.860906
11 29.830254
12 29.824038
13 29.363854
14 27.690209
15 27.640439
16 27.408697
17 27.341153
18 27.145821
19 26.749757
20 26.636822
21 26.628545
22 26.626510
23 26.523227
24 26.457739
25 26.437883
26 26.433605
27 26.414513
28 26.291815
29 26.272758
30 26.268673
31 26.267879
32 26.241301
33 26.170838
34 26.150831
35 26.014599
36 25.917717
37 25.904416
38 25.843617
39 25.818737
40 25.769874
41 25.768020
42 25.760034
43 25.698067
44 25.670273
45 25.658805
46 25.634368
47 25.602757
48 25.592649
49 25.573722
50 25.534075
51 25.433866
52 25.279051
53 25.267682
54 25.243947
55 25.243383
56 25.234095
57 25.201783
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #21 of 32 TRIAL #13 of 13
0% 100%
|==| DONE
Top 57 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #21 of 32 TRIAL #13 of 13
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 29 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.752 0.855 0.919 +22.69 4.45 0 2 31.95/ 31.96
2 7 0.194 0.520 0.162 +21.96 4.06 12 3 30.12/ 30.12
3 3 0.486 0.914 0.989 +21.83 4.19 7 3 30.75/ 30.75
#SITES = 29: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.693524 2
2 21.961589 3
3 21.825060 3
$$
------------------------------
TRANSLATION FUNCTION #22 OF 32
------------------------------
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Set #22: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
This TF set has 9 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 272.3 113.4 140.5 autoMR
2 272.4 115.1 146.5 autoMR
3 100.4 66.8 131.8 autoMR
4 91.9 110.2 136.6 autoMR
5 202.1 172.1 256.5 autoMR
6 271.3 112.3 150.4 autoMR
7 89.0 67.2 321.7 autoMR
8 97.8 63.4 136.4 autoMR
9 260.8 111.9 318.6 autoMR
SET #22 of 32 TRIAL #1 of 9
---------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.46557
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0321
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3624 (4.46)
Highest Score (Z-score): 32.3826 (4.04)
Lowest Score (Z-score): -3.25229 (-3.95)
Finding symmetry equivalents...
Done
969 unique interpolated peaks in FTF
Storing points...
Done
969 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.918 0.379 0.144 32.4967 4.07
2 0.883 0.954 0.499 31.9437 3.94
3 0.883 0.953 0.499 31.9337 3.94
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.496703
2 31.943679
3 31.933743
4 31.921262
5 31.879695
6 31.866283
7 31.842948
8 31.579173
9 31.574438
10 31.512464
11 31.161050
12 30.649306
13 30.646117
14 30.261670
15 30.099313
16 30.067028
17 30.065217
18 29.961622
19 29.953119
20 29.874570
21 29.790299
22 29.425740
23 29.399783
24 29.388032
25 29.375141
26 29.368555
27 29.335295
28 29.032137
29 28.998332
30 28.921309
31 28.912576
32 28.901177
33 28.857107
34 28.852913
35 28.831317
36 28.790280
37 28.785111
38 28.695964
39 28.585071
40 28.524294
41 28.520969
42 28.404785
43 28.404403
44 28.244083
45 28.220272
46 28.210224
47 28.179841
48 28.134518
49 28.031139
50 27.925671
51 27.787053
52 27.749659
53 27.739689
54 27.718524
55 27.562015
56 27.509783
57 27.453118
58 27.447997
59 27.432237
60 27.411574
61 27.345935
62 27.263227
63 27.243451
64 27.234987
65 27.159260
66 27.145878
67 27.131014
68 27.122708
69 27.082104
70 27.073613
71 27.059838
72 26.865436
73 26.843934
74 26.837096
75 26.808370
76 26.762072
77 26.757232
78 26.754141
79 26.652419
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #22 of 32 TRIAL #1 of 9
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #22 of 32 TRIAL #1 of 9
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.918 0.379 0.144 +24.88 4.07 0 1 32.50/ 32.50
2 8 0.176 0.023 0.935 +24.38 3.86 12 2 31.58/ 31.58
3 2 0.883 0.954 0.499 +23.43 3.94 14 2 31.94/ 31.94
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.882457 1
2 24.376248 2
3 23.429904 2
$$
SET #22 of 32 TRIAL #2 of 9
---------------------------
Search Euler = 272.4 115.1 146.5, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.46557
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6204
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.558 (4.48)
Highest Score (Z-score): 31.6298 (4.03)
Lowest Score (Z-score): -5.65512 (-4.29)
Finding symmetry equivalents...
Done
1006 unique interpolated peaks in FTF
Storing points...
Done
1006 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.914 0.381 0.145 31.7104 4.05
2 0.429 0.260 0.922 31.3963 3.98
3 0.889 0.951 0.498 31.2246 3.94
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.710409
2 31.396303
3 31.224583
4 31.201059
5 30.939383
6 30.887684
7 30.549637
8 30.531105
9 30.494495
10 30.306164
11 30.275958
12 30.228499
13 29.949464
14 29.905696
15 29.897575
16 29.816981
17 29.665553
18 29.497126
19 29.275595
20 29.085709
21 28.809874
22 28.791409
23 28.716539
24 28.695513
25 28.429593
26 28.425664
27 28.367283
28 28.312859
29 28.014972
30 27.989257
31 27.972362
32 27.961516
33 27.910033
34 27.905435
35 27.636673
36 27.611704
37 27.582037
38 27.559789
39 27.556272
40 27.524437
41 27.521184
42 27.376122
43 27.358594
44 27.142188
45 27.133784
46 27.113026
47 27.085267
48 27.044063
49 26.915695
50 26.911088
51 26.907326
52 26.864751
53 26.857089
54 26.774050
55 26.690270
56 26.677606
57 26.663255
58 26.585933
59 26.470579
60 26.400018
61 26.329000
62 26.236265
63 26.155957
64 26.148513
65 26.123678
66 26.102506
67 26.095695
68 26.005370
69 25.828770
70 25.822493
71 25.817526
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #22 of 32 TRIAL #2 of 9
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #22 of 32 TRIAL #2 of 9
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.914 0.381 0.145 +24.04 4.05 0 1 31.71/ 31.71
2 8 0.579 0.104 0.846 +23.55 3.79 9 3 30.53/ 30.55
3 2 0.429 0.260 0.922 +22.95 3.98 10 1 31.40/ 31.40
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.043829 1
2 23.547281 3
3 22.950111 1
$$
SET #22 of 32 TRIAL #3 of 9
---------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.46557
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3455
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.056 (4.53)
Highest Score (Z-score): 31.2671 (4.02)
Lowest Score (Z-score): -4.38809 (-3.85)
Finding symmetry equivalents...
Done
1018 unique interpolated peaks in FTF
Storing points...
Done
1018 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.194 0.126 0.959 31.4817 4.07
2 0.195 0.126 0.959 31.4561 4.06
3 0.222 0.952 0.288 30.5353 3.86
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.481729
2 31.456060
3 30.535332
4 30.490644
5 30.454901
6 30.059920
7 30.049176
8 29.752794
9 29.306290
10 29.281081
11 29.217738
12 29.056794
13 29.055552
14 28.981160
15 28.936730
16 28.897350
17 28.820623
18 28.661774
19 28.394919
20 28.390250
21 28.376871
22 28.366837
23 28.364543
24 28.343667
25 28.341290
26 28.252492
27 28.241238
28 28.205841
29 28.154615
30 28.029245
31 27.989544
32 27.948895
33 27.758167
34 27.727856
35 27.719603
36 27.664347
37 27.602027
38 27.594672
39 27.580005
40 27.568810
41 27.544975
42 27.537458
43 27.457972
44 27.393419
45 27.392731
46 27.338516
47 27.335324
48 27.261159
49 27.096965
50 27.053420
51 26.902591
52 26.862237
53 26.857337
54 26.855094
55 26.854759
56 26.802718
57 26.792566
58 26.792283
59 26.621017
60 26.614029
61 26.457290
62 26.314850
63 26.173291
64 26.161688
65 26.132340
66 26.084596
67 26.032856
68 25.944913
69 25.922420
70 25.919490
71 25.915270
72 25.901366
73 25.879781
74 25.852965
75 25.825191
76 25.731921
77 25.730853
78 25.722382
79 25.721906
80 25.716037
81 25.713980
82 25.707161
83 25.661941
84 25.640873
85 25.637373
86 25.629195
87 25.594545
88 25.589189
89 25.576212
90 25.572138
91 25.563019
92 25.520590
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #22 of 32 TRIAL #3 of 9
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #22 of 32 TRIAL #3 of 9
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.195 0.126 0.959 +23.32 4.06 0 2 31.46/ 31.48
2 6 0.129 0.193 0.089 +22.26 3.75 4 2 30.06/ 30.06
3 4 0.460 0.066 0.034 +22.22 3.85 6 3 30.49/ 30.49
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.319762 2
2 22.264101 2
3 22.216121 3
$$
SET #22 of 32 TRIAL #4 of 9
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.46557
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9997
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8832 (5.23)
Highest Score (Z-score): 31.7084 (3.98)
Lowest Score (Z-score): -11.4248 (-4.26)
Finding symmetry equivalents...
Done
801 unique interpolated peaks in FTF
Storing points...
Done
801 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.708 0.603 0.001 31.8661 4.01
2 0.463 0.786 0.287 30.8243 3.81
3 0.345 0.081 0.507 30.7332 3.79
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.866124
2 30.824349
3 30.733238
4 30.707223
5 30.163502
6 30.158837
7 29.737397
8 29.670057
9 29.314588
10 28.983167
11 28.917562
12 28.905131
13 28.784492
14 28.679947
15 28.673694
16 28.639144
17 28.521606
18 28.246189
19 28.234466
20 28.134176
21 28.121585
22 27.877506
23 27.849272
24 27.815661
25 27.554751
26 27.544811
27 27.529405
28 27.481897
29 27.376429
30 27.352562
31 27.331398
32 27.164534
33 27.118020
34 27.118018
35 27.036765
36 27.009368
37 26.964567
38 26.937344
39 26.933333
40 26.827883
41 26.818619
42 26.744906
43 26.742983
44 26.735781
45 26.728814
46 26.609680
47 26.580368
48 26.408244
49 26.360592
50 26.322047
51 26.316489
52 26.202480
53 26.133058
54 26.088582
55 26.043311
56 25.950733
57 25.945896
58 25.880531
59 25.573919
60 25.562843
61 25.535646
62 25.502935
63 25.473767
64 25.469766
65 25.463701
66 25.279022
67 25.197422
68 25.188751
69 25.164542
70 25.070355
71 25.062651
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #22 of 32 TRIAL #4 of 9
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #22 of 32 TRIAL #4 of 9
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.345 0.080 0.507 +21.30 3.79 0 2 30.71/ 30.73
2 1 0.708 0.603 0.001 +20.96 4.01 14 1 31.87/ 31.87
3 2 0.463 0.786 0.287 +20.24 3.81 9 1 30.82/ 30.82
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.298487 2
2 20.963163 1
3 20.237237 1
$$
SET #22 of 32 TRIAL #5 of 9
---------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.46557
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0167
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.844 (4.64)
Highest Score (Z-score): 30.353 (3.99)
Lowest Score (Z-score): -5.51978 (-3.74)
Finding symmetry equivalents...
Done
954 unique interpolated peaks in FTF
Storing points...
Done
954 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 79 sites over 67.5% of top
79 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.878 0.549 0.965 30.3604 3.99
2 0.312 0.751 0.992 29.9284 3.90
3 0.089 0.612 0.855 29.4625 3.80
#SITES = 79: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.360413
2 29.928442
3 29.462467
4 29.310688
5 29.298469
6 28.485040
7 28.364304
8 28.191262
9 28.148167
10 28.112984
11 27.996370
12 27.977984
13 27.765295
14 27.508282
15 27.496688
16 27.490093
17 27.447500
18 27.007293
19 26.973160
20 26.915335
21 26.906625
22 26.750580
23 26.719717
24 26.683250
25 26.674703
26 26.540916
27 26.477195
28 26.341040
29 26.336559
30 26.273963
31 26.257491
32 26.143887
33 26.060831
34 26.005242
35 25.976203
36 25.957858
37 25.910165
38 25.868595
39 25.777343
40 25.733775
41 25.725578
42 25.713470
43 25.612470
44 25.599371
45 25.589677
46 25.536684
47 25.515095
48 25.461355
49 25.407370
50 25.385861
51 25.364967
52 25.275832
53 25.244653
54 25.241733
55 25.240808
56 25.182281
57 25.170071
58 25.151767
59 25.145005
60 25.081847
61 25.019959
62 24.991918
63 24.961460
64 24.925100
65 24.923596
66 24.911995
67 24.833326
68 24.805138
69 24.791025
70 24.709932
71 24.684244
72 24.658351
73 24.626860
74 24.468007
75 24.461817
76 24.435023
77 24.416718
78 24.400030
79 24.376453
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #22 of 32 TRIAL #5 of 9
0% 100%
|==| DONE
Top 79 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #22 of 32 TRIAL #5 of 9
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.878 0.549 0.965 +22.56 3.99 0 1 30.36/ 30.36
2 2 0.312 0.751 0.992 +22.39 3.90 8 1 29.93/ 29.93
3 5 0.528 0.921 0.946 +21.01 3.76 11 2 29.30/ 29.31
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.562571 1
2 22.392956 1
3 21.014886 2
$$
SET #22 of 32 TRIAL #6 of 9
---------------------------
Search Euler = 271.3 112.3 150.4, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.46557
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3849
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2989 (4.53)
Highest Score (Z-score): 29.5463 (4.02)
Lowest Score (Z-score): -6.76064 (-3.98)
Finding symmetry equivalents...
Done
994 unique interpolated peaks in FTF
Storing points...
Done
994 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.137 0.525 0.905 29.7347 4.07
2 0.138 0.525 0.906 29.7209 4.06
3 0.377 0.947 0.876 29.2585 3.96
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.734727
2 29.720883
3 29.258506
4 28.422298
5 28.404517
6 28.023106
7 27.975425
8 27.975132
9 27.863742
10 27.856435
11 27.802082
12 27.787449
13 27.752841
14 27.535302
15 27.477437
16 27.384212
17 26.862394
18 26.773632
19 26.770111
20 26.649661
21 26.607032
22 26.597130
23 26.573659
24 26.527341
25 26.514589
26 26.331789
27 26.083064
28 25.917991
29 25.611494
30 25.578844
31 25.575963
32 25.461329
33 25.432484
34 25.421710
35 25.386653
36 25.385628
37 25.316122
38 25.294128
39 25.286624
40 25.270108
41 25.190247
42 25.185692
43 25.104225
44 25.002359
45 24.978888
46 24.869723
47 24.863906
48 24.810099
49 24.783829
50 24.771487
51 24.706804
52 24.684364
53 24.664363
54 24.657181
55 24.652620
56 24.480676
57 24.432221
58 24.430436
59 24.429977
60 24.256384
61 24.219850
62 24.213664
63 24.163150
64 24.156720
65 24.141870
66 24.135793
67 24.098181
68 24.065659
69 24.059384
70 24.056846
71 24.052697
72 24.051158
73 24.029441
74 24.016854
75 24.012801
76 23.966959
77 23.963111
78 23.923393
79 23.853976
80 23.827525
81 23.781221
82 23.777044
83 23.769666
84 23.748550
85 23.747486
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #22 of 32 TRIAL #6 of 9
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #22 of 32 TRIAL #6 of 9
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 47 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.137 0.525 0.905 +22.03 4.07 0 2 29.73/ 29.73
2 3 0.377 0.947 0.876 +21.29 3.96 8 1 29.26/ 29.26
3 4 0.585 0.104 0.847 +20.73 3.78 10 2 28.42/ 28.42
#SITES = 47: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.025497 2
2 21.285169 1
3 20.732525 2
$$
SET #22 of 32 TRIAL #7 of 9
---------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.46557
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9595
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8556 (4.53)
Highest Score (Z-score): 32.4735 (4.55)
Lowest Score (Z-score): -6.93869 (-4.15)
Finding symmetry equivalents...
Done
1053 unique interpolated peaks in FTF
Storing points...
Done
1053 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.840 0.076 0.979 32.6635 4.59
2 0.837 0.072 0.979 32.6457 4.59
3 0.855 0.086 0.982 32.3503 4.52
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.663461
2 32.645667
3 32.350277
4 32.208605
5 32.004358
6 31.532740
7 31.071767
8 29.751770
9 29.720416
10 29.214150
11 29.144734
12 27.690121
13 27.672761
14 27.327798
15 27.285356
16 27.195556
17 27.166106
18 27.002347
19 26.965632
20 26.931831
21 26.924947
22 26.764255
23 26.627988
24 26.622636
25 26.549369
26 26.530278
27 26.512047
28 26.292028
29 26.288703
30 26.269348
31 26.126476
32 26.121776
33 26.107656
34 26.101497
35 26.079026
36 26.066180
37 26.051312
38 26.019473
39 25.978456
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #22 of 32 TRIAL #7 of 9
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #22 of 32 TRIAL #7 of 9
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.840 0.076 0.979 +24.00 4.59 0 6 32.66/ 32.66
2 7 0.907 0.127 0.999 +21.45 4.24 1 1 31.07/ 31.07
3 8 0.062 0.718 0.912 +20.99 3.95 11 2 29.75/ 29.75
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.004310 6
2 21.451948 1
3 20.989463 2
$$
SET #22 of 32 TRIAL #8 of 9
---------------------------
Search Euler = 97.8 63.4 136.4, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.46557
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.8882
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5564 (4.53)
Highest Score (Z-score): 28.7202 (3.79)
Lowest Score (Z-score): -6.65619 (-4.02)
Finding symmetry equivalents...
Done
1015 unique interpolated peaks in FTF
Storing points...
Done
1015 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 123 sites over 67.5% of top
123 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.455 0.062 0.036 28.8372 3.82
2 0.455 0.061 0.036 28.8306 3.81
3 0.218 0.954 0.287 28.5273 3.75
#SITES = 123: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 28.837228
2 28.830617
3 28.527306
4 28.506764
5 28.399766
6 28.398267
7 28.074959
8 28.006131
9 27.829632
10 27.823401
11 27.706017
12 27.579619
13 27.540152
14 27.492415
15 27.473722
16 27.238107
17 27.210238
18 27.203173
19 27.022100
20 26.979113
21 26.548997
22 26.515229
23 26.365627
24 26.359563
25 26.141487
26 26.075514
27 26.074427
28 25.979844
29 25.962835
30 25.961385
31 25.950899
32 25.895625
33 25.856509
34 25.753285
35 25.692448
36 25.691091
37 25.644005
38 25.623617
39 25.596685
40 25.594485
41 25.576057
42 25.568465
43 25.568223
44 25.486563
45 25.471610
46 25.421802
47 25.418579
48 25.400083
49 25.330226
50 25.313481
51 25.139608
52 25.078281
53 25.077950
54 25.056053
55 25.041783
56 25.014166
57 25.011560
58 25.002377
59 24.882679
60 24.846125
61 24.809950
62 24.807250
63 24.790171
64 24.772886
65 24.767875
66 24.736617
67 24.685992
68 24.682604
69 24.680310
70 24.569862
71 24.554765
72 24.504642
73 24.474875
74 24.470593
75 24.340463
76 24.319516
77 24.284759
78 24.276422
79 24.268756
80 24.263996
81 24.230064
82 24.224798
83 24.221258
84 24.169059
85 24.101926
86 24.100667
87 24.087008
88 24.056814
89 24.054375
90 24.053320
91 23.987992
92 23.982510
93 23.938728
94 23.937674
95 23.926481
96 23.918384
97 23.912687
98 23.873805
99 23.855893
100 23.840241
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #22 of 32 TRIAL #8 of 9
0% 100%
|==| DONE
Top 123 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #22 of 32 TRIAL #8 of 9
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 66 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.455 0.062 0.036 +20.70 3.82 0 2 28.84/ 28.84
2 4 0.217 0.953 0.287 +20.38 3.74 9 2 28.51/ 28.53
3 10 0.134 0.190 0.094 +20.17 3.59 8 2 27.82/ 27.83
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.704982 2
2 20.375277 2
3 20.165876 2
$$
SET #22 of 32 TRIAL #9 of 9
---------------------------
Search Euler = 260.8 111.9 318.6, Ensemble = autoMR
ANNOTATION: RFZ=3.0 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 258.9 77.8 325.4 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.46557
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3844
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7901 (4.50)
Highest Score (Z-score): 30.3142 (4.11)
Lowest Score (Z-score): -6.78853 (-4.12)
Finding symmetry equivalents...
Done
1072 unique interpolated peaks in FTF
Storing points...
Done
1072 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.207 0.822 0.406 30.4975 4.15
2 0.207 0.821 0.406 30.4703 4.15
3 0.287 0.947 0.487 28.9983 3.82
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.497473
2 30.470304
3 28.998272
4 28.652617
5 28.471727
6 28.251741
7 28.059110
8 28.058144
9 27.799903
10 27.783880
11 27.694803
12 27.653276
13 27.612034
14 27.596722
15 27.590739
16 27.588437
17 27.408371
18 27.290618
19 27.281805
20 27.273489
21 27.269724
22 27.255169
23 27.212069
24 27.175145
25 27.019398
26 26.913383
27 26.895905
28 26.721731
29 26.541458
30 26.519383
31 26.499507
32 26.479641
33 26.425890
34 26.332936
35 26.290451
36 26.213470
37 26.197511
38 26.092153
39 26.087513
40 26.070687
41 26.067993
42 25.982219
43 25.836401
44 25.823807
45 25.658491
46 25.642636
47 25.634504
48 25.607108
49 25.581336
50 25.569975
51 25.512075
52 25.508170
53 25.478893
54 25.361274
55 25.314930
56 25.275170
57 25.221448
58 25.177259
59 25.167039
60 25.152339
61 25.069986
62 25.006059
63 24.983116
64 24.929727
65 24.913650
66 24.905060
67 24.890880
68 24.881405
69 24.854613
70 24.798562
71 24.785525
72 24.773412
73 24.725190
74 24.683613
75 24.658384
76 24.627132
77 24.622930
78 24.563030
79 24.558976
80 24.525120
81 24.521442
82 24.521158
83 24.502548
84 24.496381
85 24.495621
86 24.472093
87 24.467505
88 24.457435
89 24.448158
90 24.433243
91 24.419588
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #22 of 32 TRIAL #9 of 9
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #22 of 32 TRIAL #9 of 9
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.207 0.821 0.406 +21.35 4.15 0 2 30.47/ 30.50
2 3 0.287 0.947 0.487 +20.72 3.82 3 1 29.00/ 29.00
3 4 0.183 0.526 0.130 +20.16 3.74 8 1 28.65/ 28.65
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.351721 2
2 20.718695 1
3 20.157598 1
$$
------------------------------
TRANSLATION FUNCTION #23 OF 32
------------------------------
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Set #23: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
This TF set has 16 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 271.3 72.5 312.5 autoMR
2 269.9 71.6 319.6 autoMR
3 91.9 110.2 136.6 autoMR
4 281.6 71.1 134.1 autoMR
5 90.9 107.3 140.7 autoMR
6 276.4 74.1 138.1 autoMR
7 100.4 66.8 131.8 autoMR
8 275.8 81.8 135.6 autoMR
9 202.1 172.1 256.5 autoMR
10 268.2 66.7 321.1 autoMR
11 272.3 113.4 140.5 autoMR
12 89.0 67.2 321.7 autoMR
13 279.1 65.1 134.1 autoMR
14 95.0 115.3 146.2 autoMR
15 157.8 2.7 77.2 autoMR
16 199.7 172.7 248.8 autoMR
SET #23 of 32 TRIAL #1 of 16
----------------------------
Search Euler = 271.3 72.5 312.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6317
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.413 (5.08)
Highest Score (Z-score): 31.5578 (3.77)
Lowest Score (Z-score): -10.4285 (-4.50)
Finding symmetry equivalents...
Done
797 unique interpolated peaks in FTF
Storing points...
Done
797 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 136 sites over 67.5% of top
136 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.673 0.215 0.096 31.6302 3.78
2 0.668 0.515 0.976 31.3474 3.73
3 0.656 0.507 0.969 30.9975 3.66
#SITES = 136: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.630235
2 31.347426
3 30.997509
4 30.848545
5 30.160713
6 30.135563
7 30.081351
8 29.662693
9 29.586941
10 29.583347
11 29.488683
12 29.481525
13 29.476985
14 29.461157
15 29.111674
16 29.021607
17 29.003529
18 28.954896
19 28.936823
20 28.901388
21 28.746522
22 28.615767
23 28.502229
24 28.269057
25 28.244368
26 28.035979
27 27.997392
28 27.857132
29 27.856230
30 27.805803
31 27.784891
32 27.727927
33 27.708861
34 27.705463
35 27.702954
36 27.695134
37 27.671844
38 27.671504
39 27.548979
40 27.366748
41 27.330543
42 27.317240
43 27.214931
44 27.204894
45 27.038886
46 27.022411
47 27.016017
48 27.013041
49 27.003974
50 27.001331
51 26.995627
52 26.992055
53 26.972926
54 26.942002
55 26.939799
56 26.935709
57 26.909464
58 26.815445
59 26.797888
60 26.775771
61 26.769205
62 26.767662
63 26.757501
64 26.738162
65 26.690951
66 26.669001
67 26.660829
68 26.658914
69 26.619125
70 26.610915
71 26.579882
72 26.578983
73 26.500872
74 26.496401
75 26.462728
76 26.458075
77 26.365763
78 26.363717
79 26.260336
80 26.237905
81 26.227405
82 26.202537
83 26.167966
84 26.124033
85 26.116022
86 26.101431
87 26.071001
88 26.066309
89 26.062012
90 26.058169
91 26.035538
92 26.028090
93 26.006561
94 25.995597
95 25.984686
96 25.979966
97 25.971530
98 25.965396
99 25.946327
100 25.945492
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #1 of 16
0% 100%
|==| DONE
Top 136 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #1 of 16
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 75 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.668 0.515 0.976 +21.61 3.73 0 2 31.35/ 31.35
2 1 0.673 0.215 0.096 +21.58 3.78 8 2 31.63/ 31.63
3 6 0.193 0.360 0.980 +20.13 3.49 9 2 30.14/ 30.16
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.610519 2
2 21.578164 2
3 20.134605 2
$$
SET #23 of 32 TRIAL #2 of 16
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.8228
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7816 (5.11)
Highest Score (Z-score): 31.2916 (3.82)
Lowest Score (Z-score): -13.9104 (-5.03)
Finding symmetry equivalents...
Done
794 unique interpolated peaks in FTF
Storing points...
Done
794 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 133 sites over 67.5% of top
133 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.668 0.516 0.976 31.3516 3.83
2 0.672 0.528 0.984 30.7974 3.72
3 0.760 0.391 0.725 29.6648 3.50
#SITES = 133: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.351607
2 30.797390
3 29.664772
4 29.221769
5 29.196939
6 28.888700
7 28.851747
8 28.412694
9 28.384041
10 28.282653
11 28.246441
12 28.162926
13 28.099381
14 28.098598
15 28.095228
16 27.956901
17 27.772235
18 27.751765
19 27.733650
20 27.716786
21 27.694328
22 27.672257
23 27.476267
24 27.412342
25 27.390403
26 27.380606
27 27.376478
28 27.352893
29 27.348227
30 27.312492
31 27.292188
32 27.180503
33 27.159978
34 27.147343
35 27.140608
36 27.120878
37 27.102949
38 27.100655
39 27.063016
40 27.041727
41 27.025165
42 27.023143
43 26.983170
44 26.894933
45 26.869082
46 26.852550
47 26.848172
48 26.841078
49 26.815868
50 26.783001
51 26.753945
52 26.745545
53 26.731232
54 26.711479
55 26.708995
56 26.704456
57 26.566776
58 26.510462
59 26.443441
60 26.442211
61 26.379827
62 26.369220
63 26.363989
64 26.357212
65 26.352254
66 26.343011
67 26.331245
68 26.323479
69 26.310335
70 26.271613
71 26.269200
72 26.177158
73 26.141043
74 26.123751
75 26.056911
76 26.054247
77 26.008066
78 25.978861
79 25.921050
80 25.882600
81 25.857876
82 25.854509
83 25.848057
84 25.789450
85 25.784551
86 25.779704
87 25.773573
88 25.766722
89 25.765081
90 25.748119
91 25.744495
92 25.702043
93 25.683636
94 25.639789
95 25.631526
96 25.605220
97 25.583126
98 25.574406
99 25.565073
100 25.565065
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #2 of 16
0% 100%
|==| DONE
Top 133 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #2 of 16
0% 100%
|==========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 60 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.668 0.516 0.976 +21.42 3.83 0 2 31.35/ 31.35
2 4 0.357 0.344 0.936 +19.71 3.42 5 2 29.22/ 29.22
3 3 0.760 0.391 0.725 +19.32 3.50 7 1 29.66/ 29.66
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.421990 2
2 19.705370 2
3 19.322002 1
$$
SET #23 of 32 TRIAL #3 of 16
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 29.1265
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3443 (5.30)
Highest Score (Z-score): 34.5026 (4.37)
Lowest Score (Z-score): -11.0441 (-4.23)
Finding symmetry equivalents...
Done
746 unique interpolated peaks in FTF
Storing points...
Done
746 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.624 0.991 0.909 34.7302 4.41
2 0.620 0.609 0.725 33.8259 4.24
3 0.620 0.609 0.725 33.8124 4.24
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.730228
2 33.825923
3 33.812358
4 32.570808
5 32.369489
6 31.544125
7 31.496509
8 31.024384
9 30.647909
10 30.608480
11 29.988663
12 29.970608
13 29.919494
14 29.911583
15 29.666551
16 29.551647
17 29.546447
18 29.511602
19 29.498372
20 29.276759
21 29.255689
22 29.242236
23 28.885055
24 28.847712
25 28.744280
26 28.599076
27 28.577828
28 28.561015
29 28.549864
30 28.529952
31 28.418451
32 28.291718
33 28.123148
34 28.098968
35 27.573520
36 27.565282
37 27.452950
38 27.439905
39 27.407340
40 27.395086
41 27.392366
42 27.379983
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #3 of 16
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #3 of 16
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.624 0.991 0.909 +25.18 4.41 0 1 34.73/ 34.73
2 5 0.668 0.757 0.799 +22.87 3.97 6 1 32.37/ 32.37
3 8 0.365 0.965 0.906 +22.83 3.71 5 2 31.02/ 31.02
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.181103 1
2 22.872884 1
3 22.832933 2
$$
SET #23 of 32 TRIAL #4 of 16
----------------------------
Search Euler = 281.6 71.1 134.1, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5404
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5301 (4.83)
Highest Score (Z-score): 33.2503 (4.49)
Lowest Score (Z-score): -8.4487 (-4.13)
Finding symmetry equivalents...
Done
943 unique interpolated peaks in FTF
Storing points...
Done
943 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.851 0.075 0.955 33.2594 4.49
2 0.861 0.086 0.963 32.8043 4.40
3 0.034 0.003 0.627 30.9978 4.03
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.259450
2 32.804273
3 30.997814
4 30.975298
5 30.313821
6 29.868763
7 29.213958
8 29.185935
9 29.165483
10 28.831067
11 28.661551
12 28.568315
13 28.243740
14 28.234493
15 28.176135
16 28.009555
17 28.000133
18 27.664244
19 27.642985
20 27.633454
21 27.583837
22 27.531606
23 27.260324
24 27.247018
25 27.094687
26 27.046308
27 26.929631
28 26.713884
29 26.637356
30 26.612260
31 26.592346
32 26.474411
33 26.430045
34 26.376033
35 26.367242
36 26.364942
37 26.359337
38 26.350581
39 26.340675
40 26.295461
41 26.288716
42 26.243950
43 26.219182
44 26.209585
45 26.208435
46 26.205073
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #4 of 16
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #4 of 16
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.851 0.075 0.955 +24.21 4.49 0 2 33.26/ 33.26
2 4 0.034 0.003 0.627 +23.04 4.02 10 2 30.98/ 31.00
3 5 0.952 0.422 0.869 +21.52 3.89 7 1 30.31/ 30.31
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.205310 2
2 23.040347 2
3 21.523382 1
$$
SET #23 of 32 TRIAL #5 of 16
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.9152
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0416 (5.21)
Highest Score (Z-score): 32.3398 (4.09)
Lowest Score (Z-score): -8.36521 (-3.73)
Finding symmetry equivalents...
Done
724 unique interpolated peaks in FTF
Storing points...
Done
724 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.609 0.890 0.862 32.4364 4.11
2 0.610 0.891 0.862 32.3930 4.10
3 0.628 0.999 0.913 32.1402 4.05
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.436432
2 32.393024
3 32.140215
4 32.132994
5 31.749096
6 31.742546
7 31.425758
8 31.304588
9 31.268961
10 30.995523
11 30.933267
12 30.916316
13 30.272345
14 30.256491
15 29.345572
16 28.736767
17 28.208724
18 28.011610
19 27.903938
20 27.898658
21 27.881147
22 27.837503
23 27.414599
24 27.388427
25 27.372028
26 27.346287
27 27.292813
28 27.251039
29 27.148501
30 27.079972
31 26.981968
32 26.964165
33 26.851068
34 26.844107
35 26.817380
36 26.755882
37 26.733224
38 26.720430
39 26.704463
40 26.632200
41 26.571740
42 26.503880
43 26.427894
44 26.416756
45 26.405566
46 26.383753
47 26.344175
48 26.289132
49 26.287249
50 26.259556
51 26.256845
52 26.232200
53 26.153066
54 26.149191
55 26.125996
56 26.117619
57 26.116951
58 26.114726
59 26.084121
60 26.083916
61 26.078695
62 26.071129
63 26.069185
64 26.064761
65 26.064698
66 25.957989
67 25.952447
68 25.944845
69 25.940100
70 25.887338
71 25.868912
72 25.867260
73 25.832925
74 25.797327
75 25.796106
76 25.708886
77 25.708082
78 25.700608
79 25.628532
80 25.623618
81 25.593210
82 25.563829
83 25.552305
84 25.552017
85 25.547218
86 25.521254
87 25.497925
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #5 of 16
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #5 of 16
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 10 0.364 0.983 0.914 +23.07 3.83 0 2 31.00/ 31.00
2 4 0.629 0.999 0.913 +22.61 4.05 5 2 32.13/ 32.14
3 8 0.677 0.770 0.809 +21.86 3.89 10 2 31.30/ 31.30
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.071542 2
2 22.608617 2
3 21.857393 2
$$
SET #23 of 32 TRIAL #6 of 16
----------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.2081
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5905 (4.88)
Highest Score (Z-score): 30.9494 (3.97)
Lowest Score (Z-score): -8.30491 (-4.08)
Finding symmetry equivalents...
Done
891 unique interpolated peaks in FTF
Storing points...
Done
891 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.034 0.990 0.630 31.0514 3.99
2 0.845 0.061 0.956 30.7961 3.94
3 0.621 0.845 0.797 30.1764 3.81
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.051441
2 30.796095
3 30.176367
4 30.168742
5 30.148976
6 30.049398
7 29.454201
8 29.267336
9 29.240651
10 28.803357
11 28.485372
12 28.482851
13 28.478894
14 28.181231
15 28.151498
16 27.653312
17 27.357509
18 27.339332
19 27.333873
20 27.330243
21 27.321378
22 27.316015
23 27.306203
24 27.168206
25 27.164961
26 27.144877
27 26.985447
28 26.958208
29 26.873930
30 26.727367
31 26.694271
32 26.690050
33 26.676051
34 26.637326
35 26.545365
36 26.538517
37 26.530464
38 26.507554
39 26.425351
40 26.419867
41 26.362643
42 26.326432
43 26.325083
44 26.311454
45 26.296606
46 26.280970
47 26.198060
48 26.194215
49 26.185165
50 26.046801
51 25.991429
52 25.987904
53 25.836579
54 25.806468
55 25.803914
56 25.799461
57 25.793794
58 25.792468
59 25.783125
60 25.779375
61 25.752562
62 25.499793
63 25.409953
64 25.404753
65 25.392601
66 25.390158
67 25.374957
68 25.368749
69 25.351200
70 25.310473
71 25.300235
72 25.242214
73 25.213838
74 25.195850
75 25.185703
76 25.166313
77 25.150975
78 25.135506
79 25.080780
80 25.050380
81 25.044400
82 25.040731
83 25.038354
84 25.035026
85 24.995927
86 24.890748
87 24.882855
88 24.863318
89 24.849266
90 24.847158
91 24.759589
92 24.749508
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #6 of 16
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #6 of 16
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 54 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.034 0.990 0.630 +22.58 3.99 0 1 31.05/ 31.05
2 2 0.845 0.061 0.956 +21.72 3.94 10 2 30.80/ 30.80
3 4 0.622 0.848 0.799 +21.33 3.81 10 2 30.17/ 30.18
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.579459 1
2 21.722735 2
3 21.332375 2
$$
SET #23 of 32 TRIAL #7 of 16
----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4357
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.2707 (4.73)
Highest Score (Z-score): 34.6652 (4.73)
Lowest Score (Z-score): -10.2337 (-4.76)
Finding symmetry equivalents...
Done
914 unique interpolated peaks in FTF
Storing points...
Done
914 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 34 sites over 67.5% of top
34 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.405 0.976 0.010 34.7780 4.76
2 0.390 0.766 0.695 34.6893 4.74
3 0.389 0.765 0.693 34.6819 4.74
#SITES = 34: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.777983
2 34.689321
3 34.681920
4 34.178919
5 31.420032
6 31.034430
7 30.791713
8 30.021260
9 30.015375
10 29.967701
11 29.618762
12 29.606508
13 29.577782
14 29.543537
15 29.231997
16 29.190005
17 29.152465
18 28.994901
19 28.950546
20 28.690315
21 28.660528
22 28.356270
23 28.310756
24 28.299284
25 28.073035
26 28.069302
27 27.833482
28 27.767279
29 27.672182
30 27.636843
31 27.612141
32 27.590110
33 27.564153
34 27.466170
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #7 of 16
0% 100%
|==| DONE
Top 34 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #7 of 16
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.389 0.765 0.693 +25.67 4.74 0 2 34.68/ 34.69
2 1 0.405 0.976 0.010 +24.98 4.76 9 2 34.78/ 34.78
3 5 0.345 0.495 0.866 +22.60 4.05 8 3 31.42/ 31.42
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.673925 2
2 24.977589 2
3 22.602474 3
$$
SET #23 of 32 TRIAL #8 of 16
----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3315
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9655 (4.79)
Highest Score (Z-score): 32.8393 (4.36)
Lowest Score (Z-score): -6.59373 (-3.87)
Finding symmetry equivalents...
Done
834 unique interpolated peaks in FTF
Storing points...
Done
834 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 52 sites over 67.5% of top
52 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.615 0.027 0.008 32.9902 4.39
2 0.840 0.065 0.961 31.2993 4.03
3 0.609 0.836 0.793 30.2542 3.82
#SITES = 52: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.990183
2 31.299289
3 30.254196
4 30.248230
5 29.927124
6 29.921982
7 29.827456
8 29.543518
9 29.265524
10 29.233230
11 28.798275
12 28.652236
13 28.580238
14 28.567875
15 28.463409
16 28.418475
17 28.352717
18 28.185350
19 28.055430
20 28.013679
21 27.812931
22 27.661719
23 27.656413
24 27.643375
25 27.596093
26 27.452730
27 27.414220
28 27.358565
29 27.345847
30 27.336904
31 27.325629
32 27.205758
33 27.170109
34 26.998421
35 26.841078
36 26.814100
37 26.795077
38 26.760780
39 26.626622
40 26.624314
41 26.592099
42 26.561070
43 26.513388
44 26.508554
45 26.503675
46 26.443978
47 26.433391
48 26.391094
49 26.302022
50 26.288887
51 26.233075
52 26.195313
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #8 of 16
0% 100%
|==| DONE
Top 52 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #8 of 16
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 33 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.840 0.065 0.961 +21.71 4.03 0 1 31.30/ 31.30
2 11 0.058 0.061 0.970 +21.61 3.51 5 1 28.80/ 28.80
3 1 0.615 0.027 0.008 +21.55 4.39 5 1 32.99/ 32.99
#SITES = 33: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.708493 1
2 21.613266 1
3 21.548680 1
$$
SET #23 of 32 TRIAL #9 of 16
----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8355
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.024 (4.73)
Highest Score (Z-score): 30.3493 (3.87)
Lowest Score (Z-score): -6.97965 (-4.02)
Finding symmetry equivalents...
Done
863 unique interpolated peaks in FTF
Storing points...
Done
863 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 106 sites over 67.5% of top
106 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.216 0.047 0.516 30.4188 3.89
2 0.215 0.046 0.516 30.3994 3.88
3 0.199 0.039 0.507 30.1376 3.83
#SITES = 106: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.418811
2 30.399396
3 30.137634
4 29.879694
5 29.083034
6 29.042487
7 29.030126
8 28.843938
9 28.832992
10 28.606630
11 28.594527
12 28.566065
13 28.532223
14 28.443713
15 28.142355
16 28.124032
17 28.050240
18 27.965973
19 27.863650
20 27.796964
21 27.750640
22 27.714526
23 27.493385
24 27.492559
25 27.460855
26 27.379756
27 27.358605
28 27.334800
29 27.297292
30 27.281744
31 27.162777
32 27.126753
33 27.087419
34 27.042573
35 27.037417
36 27.011941
37 26.970310
38 26.830293
39 26.813175
40 26.804962
41 26.656283
42 26.598032
43 26.393072
44 26.392437
45 26.351492
46 26.319945
47 26.314324
48 26.278992
49 26.278571
50 26.191420
51 26.115873
52 26.051603
53 26.034723
54 26.022882
55 25.973077
56 25.931752
57 25.919797
58 25.903520
59 25.902449
60 25.882566
61 25.781864
62 25.776796
63 25.775020
64 25.749916
65 25.710039
66 25.699301
67 25.630911
68 25.496225
69 25.484258
70 25.458694
71 25.387195
72 25.386204
73 25.384568
74 25.322990
75 25.318750
76 25.293145
77 25.201684
78 25.188723
79 25.184317
80 25.175504
81 25.158553
82 25.138926
83 25.136764
84 25.096273
85 25.049122
86 25.037846
87 24.995752
88 24.972703
89 24.966405
90 24.921430
91 24.867631
92 24.862654
93 24.858565
94 24.852141
95 24.837699
96 24.828830
97 24.783412
98 24.776515
99 24.737399
100 24.711699
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #9 of 16
0% 100%
|==| DONE
Top 106 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #9 of 16
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 64 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.216 0.047 0.516 +21.84 3.89 0 4 30.42/ 30.42
2 7 0.922 0.190 0.603 +21.20 3.59 8 2 29.03/ 29.08
3 8 0.620 0.222 0.139 +20.17 3.55 14 2 28.84/ 28.84
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.837565 4
2 21.199815 2
3 20.165965 2
$$
SET #23 of 32 TRIAL #10 of 16
-----------------------------
Search Euler = 268.2 66.7 321.1, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.3275
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4419 (5.14)
Highest Score (Z-score): 28.3452 (3.49)
Lowest Score (Z-score): -13.924 (-4.74)
Finding symmetry equivalents...
Done
802 unique interpolated peaks in FTF
Storing points...
Done
802 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 180 sites over 67.5% of top
180 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.672 0.517 0.977 28.5065 3.52
2 0.354 0.342 0.934 28.3978 3.50
3 0.616 0.365 0.221 28.1655 3.45
#SITES = 180: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 28.506474
2 28.397758
3 28.165457
4 27.961679
5 27.942052
6 27.771102
7 27.712381
8 27.693918
9 27.651420
10 27.617151
11 27.573329
12 27.554377
13 27.361105
14 27.344736
15 27.316456
16 27.074730
17 26.903741
18 26.771746
19 26.741627
20 26.551206
21 26.389925
22 26.352009
23 26.345244
24 26.323745
25 26.316606
26 26.301088
27 26.288288
28 26.282398
29 26.275390
30 26.263002
31 26.254151
32 26.113107
33 26.110570
34 26.108043
35 25.957700
36 25.941963
37 25.897162
38 25.805859
39 25.782819
40 25.763928
41 25.710485
42 25.689009
43 25.644375
44 25.624145
45 25.593962
46 25.588209
47 25.575016
48 25.559131
49 25.557469
50 25.541975
51 25.496766
52 25.495581
53 25.467230
54 25.449176
55 25.411255
56 25.377707
57 25.377428
58 25.354520
59 25.330248
60 25.316790
61 25.300666
62 25.297028
63 25.276011
64 25.252101
65 25.153464
66 25.125092
67 24.984250
68 24.969623
69 24.899006
70 24.757053
71 24.752882
72 24.748062
73 24.743285
74 24.736393
75 24.723625
76 24.692199
77 24.690767
78 24.689890
79 24.687276
80 24.679329
81 24.678180
82 24.675860
83 24.635057
84 24.623502
85 24.617482
86 24.541202
87 24.525903
88 24.509657
89 24.485798
90 24.456261
91 24.432046
92 24.428341
93 24.404254
94 24.220375
95 24.103678
96 24.053578
97 24.032404
98 24.022968
99 23.979214
100 23.929690
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #10 of 16
0% 100%
|==| DONE
Top 180 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #10 of 16
0% 100%
|=============| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 91 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.354 0.342 0.934 +19.00 3.50 0 1 28.40/ 28.40
2 3 0.616 0.365 0.221 +18.91 3.45 9 1 28.17/ 28.17
3 1 0.672 0.517 0.977 +18.84 3.52 6 1 28.51/ 28.51
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 19.003161 1
2 18.913935 1
3 18.839955 1
$$
SET #23 of 32 TRIAL #11 of 16
-----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9435
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8622 (4.84)
Highest Score (Z-score): 34.9071 (4.76)
Lowest Score (Z-score): -11.4328 (-4.81)
Finding symmetry equivalents...
Done
877 unique interpolated peaks in FTF
Storing points...
Done
877 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 26 sites over 67.5% of top
26 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.657 0.191 0.025 35.1155 4.80
2 0.154 0.208 0.011 31.7811 4.11
3 0.375 0.563 0.279 30.6577 3.88
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.115453
2 31.781078
3 30.657674
4 29.994557
5 29.968574
6 29.810260
7 29.031138
8 28.992524
9 28.986512
10 28.944161
11 28.368006
12 28.339077
13 28.243253
14 28.206277
15 28.206130
16 28.096994
17 28.063436
18 27.948591
19 27.927425
20 27.851666
21 27.837971
22 27.753920
23 27.749137
24 27.747173
25 27.701054
26 27.599251
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #11 of 16
0% 100%
|==| DONE
Top 26 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #11 of 16
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.657 0.191 0.025 +26.06 4.80 0 1 35.12/ 35.12
2 2 0.154 0.208 0.011 +23.17 4.11 10 1 31.78/ 31.78
3 6 0.813 0.346 0.127 +20.56 3.70 4 1 29.81/ 29.81
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.056098 1
2 23.170140 1
3 20.559864 1
$$
SET #23 of 32 TRIAL #12 of 16
-----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6373
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.853 (4.62)
Highest Score (Z-score): 31.6574 (4.28)
Lowest Score (Z-score): -6.94089 (-4.06)
Finding symmetry equivalents...
Done
960 unique interpolated peaks in FTF
Storing points...
Done
960 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 59 sites over 67.5% of top
59 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.002 0.437 0.974 31.7114 4.29
2 0.106 0.076 0.099 31.4276 4.23
3 0.321 0.810 0.022 31.2991 4.21
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.711375
2 31.427646
3 31.299123
4 31.267053
5 30.926013
6 30.530859
7 30.526557
8 30.239745
9 30.235017
10 29.862968
11 29.860647
12 29.220685
13 28.935364
14 28.697065
15 28.680545
16 28.657591
17 28.519490
18 28.505330
19 27.568850
20 27.532139
21 27.342750
22 27.295324
23 27.271584
24 27.154525
25 27.045087
26 27.034236
27 26.999506
28 26.977472
29 26.865215
30 26.753288
31 26.655572
32 26.509279
33 26.457324
34 26.308655
35 26.300439
36 26.292816
37 26.271529
38 26.253563
39 25.977913
40 25.878133
41 25.856705
42 25.855820
43 25.679217
44 25.638634
45 25.628858
46 25.627762
47 25.614476
48 25.597307
49 25.589333
50 25.583137
51 25.570050
52 25.464576
53 25.402120
54 25.383478
55 25.363196
56 25.358325
57 25.336206
58 25.315086
59 25.292211
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #12 of 16
0% 100%
|==| DONE
Top 59 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #12 of 16
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 36 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.106 0.076 0.099 +23.35 4.23 0 1 31.43/ 31.43
2 1 0.002 0.437 0.974 +22.95 4.29 10 1 31.71/ 31.71
3 3 0.321 0.810 0.022 +21.94 4.21 9 2 31.30/ 31.30
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.352174 1
2 22.949791 1
3 21.943928 2
$$
SET #23 of 32 TRIAL #13 of 16
-----------------------------
Search Euler = 279.1 65.1 134.1, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2517
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4703 (4.85)
Highest Score (Z-score): 32.1708 (4.47)
Lowest Score (Z-score): -8.99887 (-4.01)
Finding symmetry equivalents...
Done
878 unique interpolated peaks in FTF
Storing points...
Done
878 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.954 0.414 0.868 32.3260 4.51
2 0.955 0.415 0.869 32.3176 4.50
3 0.845 0.054 0.942 30.8327 4.20
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.326028
2 32.317563
3 30.832673
4 30.803120
5 28.922906
6 28.558906
7 28.555400
8 28.555334
9 28.243978
10 28.216458
11 27.707077
12 27.115011
13 26.668687
14 26.622587
15 26.478291
16 26.410331
17 26.403709
18 26.397056
19 26.395819
20 26.374883
21 26.373354
22 26.371430
23 26.360289
24 26.338800
25 26.317591
26 26.308751
27 26.286798
28 26.283110
29 26.240996
30 26.053667
31 26.019281
32 25.864623
33 25.853195
34 25.852523
35 25.827957
36 25.781023
37 25.754803
38 25.603713
39 25.315252
40 25.233695
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #13 of 16
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #13 of 16
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.954 0.414 0.868 +23.29 4.51 0 2 32.33/ 32.33
2 4 0.846 0.054 0.942 +22.64 4.19 8 2 30.80/ 30.83
3 5 0.086 0.084 0.941 +21.29 3.80 9 1 28.92/ 28.92
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.286200 2
2 22.640043 2
3 21.286739 1
$$
SET #23 of 32 TRIAL #14 of 16
-----------------------------
Search Euler = 95.0 115.3 146.2, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1464
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 9.95089 (5.15)
Highest Score (Z-score): 32.2619 (4.33)
Lowest Score (Z-score): -10.6732 (-4.01)
Finding symmetry equivalents...
Done
728 unique interpolated peaks in FTF
Storing points...
Done
728 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.577 0.874 0.865 32.4696 4.37
2 0.350 0.960 0.910 32.0751 4.30
3 0.343 0.948 0.903 31.5687 4.20
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.469636
2 32.075087
3 31.568693
4 31.489263
5 31.449812
6 31.443748
7 30.127116
8 29.623959
9 29.053926
10 28.890145
11 27.398371
12 27.359806
13 27.187148
14 27.160874
15 26.997006
16 26.990699
17 26.955632
18 26.876557
19 26.846993
20 26.809946
21 26.743351
22 26.702974
23 26.685424
24 26.680774
25 26.657835
26 26.584868
27 26.499286
28 26.412568
29 26.379719
30 26.375976
31 26.337289
32 26.316484
33 26.295803
34 26.268280
35 26.170331
36 26.132320
37 26.078145
38 25.876261
39 25.772869
40 25.769639
41 25.746247
42 25.606416
43 25.312853
44 25.202326
45 25.180404
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #14 of 16
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #14 of 16
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.350 0.960 0.910 +23.36 4.30 0 2 32.08/ 32.08
2 1 0.577 0.874 0.865 +22.29 4.37 6 2 32.47/ 32.47
3 6 0.600 0.140 0.999 +21.61 4.17 5 2 31.44/ 31.45
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.362281 2
2 22.285991 2
3 21.614642 2
$$
SET #23 of 32 TRIAL #15 of 16
-----------------------------
Search Euler = 157.8 2.7 77.2, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.6004
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8292 (4.61)
Highest Score (Z-score): 33.5099 (4.70)
Lowest Score (Z-score): -8.77756 (-4.47)
Finding symmetry equivalents...
Done
917 unique interpolated peaks in FTF
Storing points...
Done
917 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.213 0.992 0.912 33.5776 4.72
2 0.159 0.836 0.959 31.0358 4.17
3 0.173 0.178 0.940 29.4268 3.82
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.577601
2 31.035806
3 29.426787
4 29.129805
5 29.057843
6 29.012721
7 28.837331
8 28.460000
9 28.141872
10 28.120027
11 28.076712
12 27.757993
13 27.756773
14 27.513878
15 27.458145
16 27.458140
17 27.431013
18 27.156688
19 26.937284
20 26.901799
21 26.826037
22 26.771113
23 26.693941
24 26.666632
25 26.648905
26 26.613567
27 26.591444
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #15 of 16
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #15 of 16
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.213 0.992 0.912 +24.07 4.72 0 1 33.58/ 33.58
2 2 0.159 0.836 0.959 +22.01 4.17 3 1 31.04/ 31.04
3 5 0.559 0.013 0.127 +20.71 3.74 9 3 29.06/ 29.13
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.066347 1
2 22.005086 1
3 20.713774 3
$$
SET #23 of 32 TRIAL #16 of 16
-----------------------------
Search Euler = 199.7 172.7 248.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=6
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 247.4 82.2 349.7 FRAC -0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 6.45878
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.398
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6403 (4.67)
Highest Score (Z-score): 30.273 (3.99)
Lowest Score (Z-score): -6.97487 (-3.98)
Finding symmetry equivalents...
Done
862 unique interpolated peaks in FTF
Storing points...
Done
862 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.924 0.186 0.604 30.4975 4.04
2 0.854 0.397 0.776 30.3571 4.01
3 0.853 0.396 0.776 30.3201 4.00
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.497485
2 30.357146
3 30.320111
4 29.651161
5 29.409437
6 29.057531
7 28.817050
8 28.803676
9 28.737531
10 28.680119
11 28.672379
12 28.659622
13 28.531851
14 28.151984
15 28.147104
16 28.035212
17 28.013539
18 27.728536
19 27.655548
20 27.611972
21 27.501784
22 27.360098
23 27.348522
24 27.051429
25 26.945242
26 26.925102
27 26.903383
28 26.820673
29 26.685105
30 26.509846
31 26.490940
32 26.436167
33 26.396851
34 26.335810
35 26.252127
36 26.171491
37 26.164715
38 25.987831
39 25.719125
40 25.716310
41 25.710974
42 25.693924
43 25.680337
44 25.663999
45 25.636757
46 25.597249
47 25.580703
48 25.493874
49 25.490883
50 25.457068
51 25.433120
52 25.276820
53 25.225068
54 25.123420
55 25.077267
56 24.987045
57 24.931270
58 24.928227
59 24.923116
60 24.902988
61 24.898299
62 24.873353
63 24.840304
64 24.832119
65 24.801805
66 24.778665
67 24.771544
68 24.751083
69 24.701846
70 24.692388
71 24.688833
72 24.685068
73 24.637880
74 24.636732
75 24.598390
76 24.581421
77 24.574625
78 24.533717
79 24.426960
80 24.417273
81 24.414683
82 24.396617
83 24.383230
84 24.381872
85 24.374106
86 24.371704
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #23 of 32 TRIAL #16 of 16
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #23 of 32 TRIAL #16 of 16
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.924 0.186 0.604 +22.39 4.04 0 1 30.50/ 30.50
2 3 0.853 0.396 0.776 +21.62 4.00 6 3 30.32/ 30.36
3 5 0.950 0.744 0.187 +20.52 3.80 13 1 29.41/ 29.41
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.388993 1
2 21.622053 3
3 20.522169 1
$$
------------------------------
TRANSLATION FUNCTION #24 OF 32
------------------------------
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Set #24: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
This TF set has 9 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 275.2 115.1 138.1 autoMR
2 275.2 74.5 129.5 autoMR
3 91.9 110.2 136.6 autoMR
4 273.3 75.9 135.7 autoMR
5 275.8 81.8 135.6 autoMR
6 100.4 66.8 131.8 autoMR
7 276.4 112.6 149.9 autoMR
8 267.4 74.6 315.5 autoMR
9 90.9 107.3 140.7 autoMR
SET #24 of 32 TRIAL #1 of 9
---------------------------
Search Euler = 275.2 115.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.10504
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4765
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.4521 (4.65)
Highest Score (Z-score): 31.2214 (4.04)
Lowest Score (Z-score): -6.02438 (-3.98)
Finding symmetry equivalents...
Done
851 unique interpolated peaks in FTF
Storing points...
Done
851 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 87 sites over 67.5% of top
87 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.551 0.919 0.945 31.3264 4.06
2 0.315 0.007 0.017 30.9445 3.98
3 0.815 0.985 0.011 30.3993 3.86
#SITES = 87: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.326420
2 30.944452
3 30.399297
4 30.361139
5 30.037025
6 29.742229
7 29.695559
8 29.673629
9 29.641819
10 29.027572
11 28.828594
12 28.743298
13 28.740947
14 28.718792
15 28.536876
16 28.412439
17 28.398015
18 28.233571
19 28.006467
20 27.708167
21 27.624615
22 27.478270
23 27.453863
24 27.264500
25 27.244294
26 27.206664
27 27.059925
28 26.916508
29 26.874327
30 26.867863
31 26.634191
32 26.585962
33 26.558276
34 26.550074
35 26.532748
36 26.450290
37 26.359285
38 26.353442
39 26.287817
40 26.252182
41 26.236566
42 26.235016
43 26.217963
44 26.162734
45 26.114062
46 26.057562
47 26.026870
48 26.011011
49 26.002036
50 25.988018
51 25.982285
52 25.966621
53 25.951314
54 25.951233
55 25.950182
56 25.943545
57 25.910501
58 25.873138
59 25.794771
60 25.790933
61 25.767702
62 25.764669
63 25.761602
64 25.756561
65 25.755665
66 25.749389
67 25.748115
68 25.613432
69 25.532727
70 25.525820
71 25.493699
72 25.486741
73 25.477438
74 25.467273
75 25.454294
76 25.421254
77 25.419108
78 25.415789
79 25.399091
80 25.380090
81 25.365869
82 25.361768
83 25.329371
84 25.324615
85 25.294562
86 25.253349
87 25.253284
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #24 of 32 TRIAL #1 of 9
0% 100%
|==| DONE
Top 87 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #24 of 32 TRIAL #1 of 9
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.551 0.919 0.945 +22.59 4.06 0 1 31.33/ 31.33
2 2 0.315 0.007 0.017 +21.95 3.98 6 1 30.94/ 30.94
3 4 0.815 0.985 0.012 +21.36 3.85 5 3 30.36/ 30.40
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.591248 1
2 21.954978 1
3 21.361225 3
$$
SET #24 of 32 TRIAL #2 of 9
---------------------------
Search Euler = 275.2 74.5 129.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.10504
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1091
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3356 (4.91)
Highest Score (Z-score): 32.1431 (4.24)
Lowest Score (Z-score): -8.25691 (-3.99)
Finding symmetry equivalents...
Done
805 unique interpolated peaks in FTF
Storing points...
Done
805 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.312 0.933 0.887 32.2410 4.26
2 0.525 0.174 0.057 29.7041 3.74
3 0.027 0.184 0.004 28.6554 3.53
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.240951
2 29.704129
3 28.655399
4 28.596761
5 28.587618
6 28.555644
7 28.514466
8 28.432405
9 28.402014
10 28.358273
11 28.264255
12 28.097119
13 27.990101
14 27.893588
15 27.064572
16 26.985824
17 26.915872
18 26.657406
19 26.651573
20 26.641147
21 26.560622
22 26.214394
23 26.175177
24 26.152436
25 26.124718
26 26.112569
27 25.960923
28 25.953067
29 25.925183
30 25.907191
31 25.885583
32 25.853723
33 25.796632
34 25.726478
35 25.713816
36 25.687923
37 25.558679
38 25.555722
39 25.488707
40 25.473397
41 25.463280
42 25.454319
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #24 of 32 TRIAL #2 of 9
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #24 of 32 TRIAL #2 of 9
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.312 0.933 0.887 +23.51 4.26 0 1 32.24/ 32.24
2 2 0.525 0.174 0.057 +20.50 3.74 6 1 29.70/ 29.70
3 10 0.355 0.106 0.551 +20.29 3.47 10 2 28.36/ 28.36
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.512573 1
2 20.503330 1
3 20.291174 2
$$
SET #24 of 32 TRIAL #3 of 9
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.10504
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.6607
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6698 (5.30)
Highest Score (Z-score): 31.753 (3.98)
Lowest Score (Z-score): -10.3818 (-3.97)
Finding symmetry equivalents...
Done
760 unique interpolated peaks in FTF
Storing points...
Done
760 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 82 sites over 67.5% of top
82 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.261 0.500 0.005 31.8246 3.99
2 0.538 0.014 0.970 30.7831 3.79
3 0.539 0.014 0.970 30.7829 3.79
#SITES = 82: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.824620
2 30.783119
3 30.782944
4 30.362323
5 30.328325
6 30.278838
7 29.952863
8 29.507340
9 29.387802
10 29.244659
11 29.227820
12 29.223991
13 29.183209
14 29.132908
15 29.113676
16 28.878726
17 28.877758
18 28.863627
19 28.835892
20 28.469172
21 28.440351
22 28.436789
23 28.406861
24 28.352123
25 28.197364
26 28.166905
27 28.033356
28 28.007531
29 27.778755
30 27.562468
31 27.510641
32 27.451798
33 27.426100
34 27.186975
35 27.178885
36 26.904983
37 26.868296
38 26.628426
39 26.477370
40 26.471883
41 26.329985
42 26.328673
43 26.326883
44 26.301160
45 26.289125
46 26.267219
47 26.255779
48 26.252836
49 26.235013
50 26.230532
51 26.230054
52 26.219587
53 26.199730
54 26.161355
55 26.158576
56 26.082830
57 26.067858
58 26.007821
59 25.995149
60 25.968305
61 25.932137
62 25.854482
63 25.850298
64 25.843029
65 25.811316
66 25.809862
67 25.800605
68 25.740210
69 25.717251
70 25.697250
71 25.693384
72 25.545127
73 25.204728
74 25.194760
75 25.176552
76 25.161473
77 25.157694
78 25.152776
79 25.049298
80 25.021842
81 24.995454
82 24.969552
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #24 of 32 TRIAL #3 of 9
0% 100%
|==| DONE
Top 82 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #24 of 32 TRIAL #3 of 9
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 51 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.847 0.853 0.910 +21.62 3.72 0 2 30.36/ 30.36
2 1 0.261 0.500 0.005 +21.18 3.99 11 1 31.82/ 31.82
3 17 0.546 0.351 0.938 +19.92 3.44 9 2 28.88/ 28.88
#SITES = 51: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.624073 2
2 21.183403 1
3 19.915359 2
$$
SET #24 of 32 TRIAL #4 of 9
---------------------------
Search Euler = 273.3 75.9 135.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.10504
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0071
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.1769 (4.88)
Highest Score (Z-score): 32.8398 (4.44)
Lowest Score (Z-score): -9.25479 (-4.19)
Finding symmetry equivalents...
Done
810 unique interpolated peaks in FTF
Storing points...
Done
810 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.311 0.930 0.886 32.8927 4.45
2 0.529 0.175 0.052 31.1632 4.10
3 0.652 0.612 0.549 29.9745 3.85
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.892742
2 31.163215
3 29.974463
4 29.522412
5 29.498942
6 29.308757
7 29.298768
8 28.757889
9 28.515211
10 28.456082
11 28.302071
12 27.564475
13 27.543718
14 27.539804
15 26.931119
16 26.663254
17 26.629133
18 26.557252
19 26.304924
20 26.225985
21 26.213649
22 26.172569
23 25.865980
24 25.861098
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #24 of 32 TRIAL #4 of 9
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #24 of 32 TRIAL #4 of 9
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.311 0.930 0.886 +23.79 4.45 0 1 32.89/ 32.89
2 2 0.529 0.175 0.052 +22.17 4.10 6 1 31.16/ 31.16
3 4 0.367 0.110 0.553 +21.66 3.76 10 3 29.52/ 29.52
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.792002 1
2 22.170647 1
3 21.660160 3
$$
SET #24 of 32 TRIAL #5 of 9
---------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.10504
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0665
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4774 (4.84)
Highest Score (Z-score): 31.7916 (4.20)
Lowest Score (Z-score): -10.3516 (-4.51)
Finding symmetry equivalents...
Done
791 unique interpolated peaks in FTF
Storing points...
Done
791 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.530 0.181 0.053 31.8839 4.22
2 0.310 0.937 0.887 31.1277 4.06
3 0.368 0.111 0.553 29.9582 3.82
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.883938
2 31.127697
3 29.958171
4 29.548535
5 29.068956
6 29.019000
7 28.650599
8 28.642535
9 28.565816
10 28.258368
11 28.237607
12 28.213895
13 28.126702
14 27.733719
15 27.580261
16 27.439196
17 27.422074
18 27.407834
19 27.387083
20 27.015245
21 27.001031
22 26.922047
23 26.912364
24 26.817120
25 26.698264
26 26.644267
27 26.624725
28 26.556516
29 26.497248
30 26.491532
31 26.399226
32 26.253827
33 26.247501
34 26.086869
35 26.032325
36 26.011662
37 25.994557
38 25.984114
39 25.913230
40 25.675362
41 25.590786
42 25.458921
43 25.331569
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #24 of 32 TRIAL #5 of 9
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #24 of 32 TRIAL #5 of 9
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.530 0.181 0.053 +22.75 4.22 0 1 31.88/ 31.88
2 3 0.368 0.111 0.553 +22.33 3.82 13 1 29.96/ 29.96
3 2 0.310 0.937 0.887 +21.66 4.06 6 1 31.13/ 31.13
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.745098 1
2 22.333405 1
3 21.663531 1
$$
SET #24 of 32 TRIAL #6 of 9
---------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.10504
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3171
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6976 (4.78)
Highest Score (Z-score): 35.8043 (5.05)
Lowest Score (Z-score): -6.09633 (-3.73)
Finding symmetry equivalents...
Done
815 unique interpolated peaks in FTF
Storing points...
Done
815 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 15 sites over 67.5% of top
15 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.574 0.074 0.019 35.9654 5.08
2 0.574 0.074 0.019 35.9496 5.08
3 0.839 0.898 0.961 35.9339 5.07
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.965360
2 35.949578
3 35.933912
4 34.421236
5 34.414893
6 32.433751
7 30.591382
8 30.087067
9 28.865415
10 28.821394
11 28.722195
12 28.628845
13 28.478910
14 28.475791
15 28.183297
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #24 of 32 TRIAL #6 of 9
0% 100%
|==| DONE
Top 15 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #24 of 32 TRIAL #6 of 9
0% 100%
|==| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 12 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.839 0.898 0.961 +26.22 5.07 0 1 35.93/ 35.93
2 1 0.574 0.074 0.019 +26.04 5.08 8 2 35.97/ 35.97
3 5 0.306 0.202 0.099 +25.30 4.76 8 2 34.41/ 34.42
#SITES = 12: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.217810 1
2 26.036033 2
3 25.298603 2
$$
SET #24 of 32 TRIAL #7 of 9
---------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.10504
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9926
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8569 (4.60)
Highest Score (Z-score): 31.7719 (4.33)
Lowest Score (Z-score): -6.91722 (-4.08)
Finding symmetry equivalents...
Done
815 unique interpolated peaks in FTF
Storing points...
Done
815 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.569 0.251 0.041 31.9071 4.36
2 0.269 0.801 0.557 29.6708 3.87
3 0.485 0.838 0.414 29.4114 3.82
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.907095
2 29.670777
3 29.411385
4 29.362151
5 29.178244
6 28.800351
7 28.747363
8 28.442413
9 28.426010
10 27.520773
11 27.485242
12 27.458584
13 27.253969
14 27.249990
15 27.087460
16 27.048409
17 27.043998
18 27.025637
19 26.892989
20 26.845807
21 26.839463
22 26.834853
23 26.832992
24 26.814015
25 26.811849
26 26.714190
27 26.695902
28 26.599696
29 26.589228
30 26.533483
31 26.530037
32 26.485156
33 26.429432
34 26.411897
35 26.296435
36 26.293076
37 26.239390
38 26.199527
39 26.193008
40 26.121966
41 26.090656
42 26.050960
43 26.002536
44 26.001862
45 25.997833
46 25.997449
47 25.962819
48 25.957489
49 25.952029
50 25.950021
51 25.947690
52 25.932207
53 25.836690
54 25.796761
55 25.778183
56 25.698118
57 25.685097
58 25.676770
59 25.675534
60 25.643823
61 25.624993
62 25.614238
63 25.573565
64 25.526096
65 25.475461
66 25.464490
67 25.444814
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #24 of 32 TRIAL #7 of 9
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #24 of 32 TRIAL #7 of 9
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.569 0.251 0.041 +24.54 4.36 0 1 31.91/ 31.91
2 3 0.485 0.838 0.414 +22.11 3.82 14 2 29.41/ 29.41
3 2 0.269 0.801 0.557 +21.26 3.87 13 1 29.67/ 29.67
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.536865 1
2 22.112479 2
3 21.260643 1
$$
SET #24 of 32 TRIAL #8 of 9
---------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.10504
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1729
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.5547 (5.10)
Highest Score (Z-score): 34.9214 (4.78)
Lowest Score (Z-score): -11.3965 (-4.31)
Finding symmetry equivalents...
Done
846 unique interpolated peaks in FTF
Storing points...
Done
846 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 22 sites over 67.5% of top
22 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.647 0.015 0.064 35.1419 4.82
2 0.095 0.414 0.994 32.7873 4.36
3 0.102 0.424 0.002 32.2734 4.26
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.141888
2 32.787332
3 32.273447
4 30.142413
5 29.244153
6 29.210842
7 29.076665
8 28.487295
9 28.194879
10 28.055968
11 27.987237
12 27.951360
13 27.777001
14 27.719776
15 27.696047
16 27.692894
17 27.688870
18 27.492538
19 27.474647
20 27.307114
21 27.202129
22 27.177542
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #24 of 32 TRIAL #8 of 9
0% 100%
|==| DONE
Top 22 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #24 of 32 TRIAL #8 of 9
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 17 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.647 0.015 0.064 +25.33 4.82 0 1 35.14/ 35.14
2 2 0.095 0.414 0.994 +22.83 4.36 10 2 32.79/ 32.79
3 4 0.915 0.922 0.461 +20.27 3.84 13 1 30.14/ 30.14
#SITES = 17: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.325081 1
2 22.834564 2
3 20.273225 1
$$
SET #24 of 32 TRIAL #9 of 9
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 116.9 111.2 159.2 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.10504
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5368
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.283 (5.16)
Highest Score (Z-score): 31.2475 (4.07)
Lowest Score (Z-score): -9.37672 (-3.81)
Finding symmetry equivalents...
Done
778 unique interpolated peaks in FTF
Storing points...
Done
778 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.263 0.499 0.000 31.4196 4.10
2 0.504 0.759 0.920 31.1116 4.04
3 0.504 0.760 0.920 31.0103 4.02
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.419614
2 31.111573
3 31.010285
4 30.509733
5 30.506713
6 30.496481
7 30.344332
8 30.173298
9 29.679115
10 29.323996
11 29.244355
12 29.204209
13 28.673903
14 28.653243
15 28.641793
16 28.060470
17 28.048756
18 27.980492
19 27.963169
20 27.785404
21 27.689593
22 27.539159
23 27.531767
24 27.350291
25 27.341277
26 27.176935
27 27.150477
28 27.122467
29 27.114210
30 27.085761
31 27.021385
32 26.921590
33 26.853445
34 26.670308
35 26.426906
36 26.387582
37 26.365627
38 26.258561
39 26.166477
40 26.138823
41 26.120870
42 26.099817
43 26.029762
44 25.978871
45 25.902190
46 25.801192
47 25.600165
48 25.562715
49 25.527418
50 25.512254
51 25.510435
52 25.507548
53 25.489801
54 25.161607
55 25.108989
56 25.072315
57 25.054531
58 24.943818
59 24.942936
60 24.936567
61 24.923082
62 24.918056
63 24.911609
64 24.900808
65 24.900090
66 24.898573
67 24.891418
68 24.881279
69 24.644713
70 24.551477
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #24 of 32 TRIAL #9 of 9
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #24 of 32 TRIAL #9 of 9
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.504 0.759 0.920 +21.78 4.04 0 2 31.11/ 31.11
2 8 0.842 0.846 0.907 +21.23 3.86 6 2 30.17/ 30.17
3 1 0.263 0.499 0.000 +20.80 4.10 6 1 31.42/ 31.42
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.776555 2
2 21.231929 2
3 20.799374 1
$$
------------------------------
TRANSLATION FUNCTION #25 OF 32
------------------------------
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Set #25: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
This TF set has 14 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 272.3 113.4 140.5 autoMR
2 276.4 112.6 149.9 autoMR
3 276.4 74.1 138.1 autoMR
4 91.9 110.2 136.6 autoMR
5 202.1 172.1 256.5 autoMR
6 275.8 81.8 135.6 autoMR
7 89.0 67.2 321.7 autoMR
8 278.4 72.8 131.8 autoMR
9 100.4 66.8 131.8 autoMR
10 103.9 69.9 135.8 autoMR
11 273.0 114.5 130.3 autoMR
12 274.2 74.3 315.1 autoMR
13 273.3 88.9 142.0 autoMR
14 280.4 97.0 146.9 autoMR
SET #25 of 32 TRIAL #1 of 14
----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9044
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.938 (4.79)
Highest Score (Z-score): 32.9758 (4.18)
Lowest Score (Z-score): -8.12167 (-4.40)
Finding symmetry equivalents...
Done
817 unique interpolated peaks in FTF
Storing points...
Done
817 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.387 0.912 0.963 33.1354 4.22
2 0.387 0.913 0.963 33.0806 4.21
3 0.647 0.708 0.963 33.0772 4.21
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.135414
2 33.080571
3 33.077218
4 32.610589
5 31.952894
6 31.883850
7 31.870181
8 31.338629
9 31.166905
10 30.767878
11 30.438649
12 30.305319
13 30.164835
14 29.800793
15 29.769396
16 29.632577
17 29.215397
18 29.033438
19 29.033337
20 29.012384
21 28.985820
22 28.978121
23 28.805937
24 28.791272
25 28.430109
26 28.382886
27 28.292878
28 28.289337
29 28.278670
30 28.259129
31 28.234554
32 28.059377
33 28.054353
34 28.032567
35 28.003283
36 27.882143
37 27.708411
38 27.591934
39 27.560317
40 27.531259
41 27.523115
42 27.512664
43 27.323504
44 27.323259
45 27.231498
46 27.222715
47 27.218378
48 27.207439
49 27.153899
50 27.088720
51 27.085316
52 27.084458
53 27.071843
54 26.919819
55 26.898492
56 26.871444
57 26.867907
58 26.776406
59 26.754735
60 26.694055
61 26.661746
62 26.646162
63 26.638009
64 26.636990
65 26.636112
66 26.631896
67 26.618109
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #1 of 14
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #1 of 14
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.387 0.912 0.963 +24.09 4.22 0 3 33.14/ 33.14
2 5 0.452 0.043 0.400 +23.67 3.97 11 2 31.95/ 31.95
3 3 0.647 0.708 0.963 +23.53 4.21 8 1 33.08/ 33.08
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.090592 3
2 23.670227 2
3 23.526973 1
$$
SET #25 of 32 TRIAL #2 of 14
----------------------------
Search Euler = 276.4 112.6 149.9, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.7564
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5115 (4.89)
Highest Score (Z-score): 31.2343 (4.03)
Lowest Score (Z-score): -11.3069 (-4.67)
Finding symmetry equivalents...
Done
840 unique interpolated peaks in FTF
Storing points...
Done
840 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 92 sites over 67.5% of top
92 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.658 0.711 0.967 31.3576 4.06
2 0.658 0.711 0.967 31.3297 4.05
3 0.372 0.879 0.939 31.2728 4.04
#SITES = 92: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.357550
2 31.329748
3 31.272792
4 31.254232
5 30.885569
6 30.743222
7 30.318388
8 30.281256
9 30.000082
10 29.987174
11 29.781655
12 29.711702
13 29.701547
14 29.339109
15 29.251228
16 29.249130
17 29.175892
18 29.125819
19 29.058190
20 29.018124
21 28.967718
22 28.947570
23 28.089180
24 28.067932
25 28.014328
26 27.834939
27 27.805944
28 27.791501
29 27.364576
30 27.318875
31 27.310615
32 27.131865
33 27.109547
34 27.083661
35 27.031159
36 27.009712
37 26.980809
38 26.966526
39 26.949963
40 26.933133
41 26.932063
42 26.930922
43 26.922776
44 26.917635
45 26.916379
46 26.913220
47 26.912813
48 26.873036
49 26.866064
50 26.853951
51 26.847633
52 26.820164
53 26.800383
54 26.673072
55 26.654989
56 26.614046
57 26.537372
58 26.514190
59 26.445335
60 26.369517
61 26.362053
62 26.302744
63 26.251377
64 26.200458
65 26.157200
66 26.152655
67 26.133118
68 26.128231
69 26.109099
70 26.025437
71 25.973157
72 25.881158
73 25.861361
74 25.798794
75 25.793537
76 25.790138
77 25.769140
78 25.752996
79 25.592214
80 25.582042
81 25.365901
82 25.274911
83 25.267047
84 25.252046
85 25.240603
86 25.108090
87 25.076354
88 25.075789
89 25.005815
90 24.995293
91 24.993293
92 24.975957
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #2 of 14
0% 100%
|==| DONE
Top 92 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #2 of 14
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 4 0.372 0.879 0.939 +21.78 4.04 0 3 31.25/ 31.27
2 2 0.658 0.711 0.967 +21.62 4.05 8 2 31.33/ 31.36
3 7 0.213 0.041 0.402 +21.44 3.85 13 2 30.32/ 30.32
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.775555 3
2 21.620926 2
3 21.439115 2
$$
SET #25 of 32 TRIAL #3 of 14
----------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.455
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.5496 (4.85)
Highest Score (Z-score): 30.404 (3.89)
Lowest Score (Z-score): -8.23236 (-4.08)
Finding symmetry equivalents...
Done
845 unique interpolated peaks in FTF
Storing points...
Done
845 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 91 sites over 67.5% of top
91 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.742 0.041 0.521 30.4650 3.90
2 0.062 0.900 0.231 30.2214 3.85
3 0.728 0.035 0.514 30.1537 3.83
#SITES = 91: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.465035
2 30.221366
3 30.153665
4 29.972442
5 29.681689
6 29.444138
7 28.901152
8 28.180522
9 27.972444
10 27.939496
11 27.780118
12 27.770792
13 27.716119
14 27.699454
15 27.646917
16 27.618168
17 27.594072
18 27.570829
19 27.545633
20 27.389996
21 27.337601
22 27.278392
23 27.242586
24 27.241219
25 27.232263
26 27.222214
27 27.218125
28 27.072938
29 26.965108
30 26.943562
31 26.907111
32 26.881558
33 26.866974
34 26.851075
35 26.833708
36 26.777199
37 26.765040
38 26.742530
39 26.727421
40 26.696082
41 26.522826
42 26.479177
43 26.461831
44 26.439637
45 26.411867
46 26.390841
47 26.375526
48 26.371826
49 26.313503
50 26.286338
51 26.212978
52 26.195000
53 26.170717
54 26.155907
55 26.137985
56 26.015436
57 25.824338
58 25.616283
59 25.604008
60 25.585693
61 25.562847
62 25.510390
63 25.493964
64 25.489403
65 25.476844
66 25.257976
67 25.224168
68 25.223140
69 25.070732
70 24.998758
71 24.967243
72 24.940116
73 24.911071
74 24.907732
75 24.879409
76 24.875466
77 24.825565
78 24.814673
79 24.770591
80 24.573286
81 24.531174
82 24.530997
83 24.524483
84 24.524447
85 24.521860
86 24.494481
87 24.489821
88 24.477953
89 24.392633
90 24.381782
91 24.347299
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #3 of 14
0% 100%
|==| DONE
Top 91 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #3 of 14
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.062 0.900 0.231 +21.75 3.85 0 1 30.22/ 30.22
2 5 0.450 0.193 0.823 +20.96 3.74 15 1 29.68/ 29.68
3 4 0.760 0.056 0.530 +20.71 3.80 12 3 29.97/ 30.47
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.747580 1
2 20.964710 1
3 20.709343 3
$$
SET #25 of 32 TRIAL #4 of 14
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.9355
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7787 (5.30)
Highest Score (Z-score): 33.4819 (4.29)
Lowest Score (Z-score): -10.1271 (-3.95)
Finding symmetry equivalents...
Done
730 unique interpolated peaks in FTF
Storing points...
Done
730 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.639 0.073 0.591 33.4942 4.29
2 0.871 0.078 0.606 30.9588 3.81
3 0.870 0.078 0.605 30.9141 3.80
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.494152
2 30.958815
3 30.914089
4 30.433313
5 30.420981
6 30.302599
7 30.185203
8 30.160384
9 29.455741
10 29.397821
11 28.963299
12 28.932598
13 28.788364
14 28.763415
15 28.745946
16 28.377500
17 28.232320
18 28.205039
19 28.115818
20 28.086175
21 28.037736
22 27.799697
23 27.769817
24 27.552931
25 27.401164
26 27.382450
27 27.158170
28 27.142427
29 27.131449
30 26.937776
31 26.702106
32 26.701910
33 26.584670
34 26.569144
35 26.474305
36 26.472117
37 26.373373
38 26.242767
39 26.231071
40 26.211306
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #4 of 14
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #4 of 14
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.639 0.073 0.591 +23.83 4.29 0 1 33.49/ 33.49
2 4 0.357 0.964 0.918 +21.00 3.71 11 2 30.43/ 30.43
3 6 0.953 0.217 0.390 +20.12 3.69 9 1 30.30/ 30.30
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.834613 1
2 21.002715 2
3 20.118524 1
$$
SET #25 of 32 TRIAL #5 of 14
----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0898
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4098 (4.89)
Highest Score (Z-score): 31.1498 (4.04)
Lowest Score (Z-score): -10.9225 (-4.57)
Finding symmetry equivalents...
Done
766 unique interpolated peaks in FTF
Storing points...
Done
766 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.436 0.085 0.499 31.3137 4.07
2 0.324 0.717 0.090 30.9682 4.00
3 0.726 0.101 0.496 30.8583 3.98
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.313651
2 30.968229
3 30.858296
4 30.239918
5 30.209117
6 29.947219
7 29.929820
8 29.702929
9 28.989407
10 28.763556
11 28.730615
12 28.726480
13 28.335085
14 28.261419
15 28.187012
16 28.155243
17 28.151696
18 28.092657
19 28.050558
20 27.585048
21 27.581065
22 27.567772
23 27.563207
24 27.448525
25 27.352134
26 27.320204
27 27.263579
28 27.117087
29 27.050982
30 27.044877
31 27.025096
32 26.893410
33 26.830632
34 26.793691
35 26.783892
36 26.761869
37 26.749597
38 26.744882
39 26.674826
40 26.630511
41 26.544870
42 26.533258
43 26.518717
44 26.498896
45 26.470633
46 26.459967
47 26.315961
48 26.307939
49 26.269988
50 26.167484
51 26.011929
52 25.880234
53 25.850315
54 25.663086
55 25.657940
56 25.632448
57 25.581880
58 25.534302
59 25.459992
60 25.443781
61 25.292922
62 25.264954
63 25.253709
64 25.185819
65 25.183777
66 25.175690
67 25.172735
68 25.166327
69 25.157835
70 25.142757
71 25.116506
72 25.095705
73 25.092178
74 25.079506
75 24.990106
76 24.890892
77 24.859323
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #5 of 14
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #5 of 14
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 50 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.436 0.085 0.499 +22.81 4.07 0 1 31.31/ 31.31
2 2 0.324 0.717 0.090 +21.92 4.00 11 1 30.97/ 30.97
3 3 0.726 0.101 0.496 +21.88 3.98 6 2 30.86/ 30.86
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.809404 1
2 21.920118 1
3 21.878175 2
$$
SET #25 of 32 TRIAL #6 of 14
----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.7341
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.6598 (4.82)
Highest Score (Z-score): 30.7105 (3.95)
Lowest Score (Z-score): -8.81157 (-4.24)
Finding symmetry equivalents...
Done
809 unique interpolated peaks in FTF
Storing points...
Done
809 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 103 sites over 67.5% of top
103 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.086 0.946 0.613 30.7393 3.95
2 0.072 0.935 0.612 30.3244 3.87
3 0.603 0.023 0.013 29.9199 3.78
#SITES = 103: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.739255
2 30.324368
3 29.919902
4 29.329263
5 28.774479
6 28.468727
7 28.391252
8 28.274548
9 28.259855
10 27.969984
11 27.818273
12 27.807462
13 27.766598
14 27.738616
15 27.662913
16 27.630587
17 27.444491
18 27.278377
19 27.227470
20 27.196090
21 27.132207
22 27.121336
23 27.104813
24 27.059745
25 27.014441
26 27.012862
27 26.976484
28 26.853159
29 26.766714
30 26.754327
31 26.651835
32 26.545218
33 26.337669
34 26.333084
35 26.277335
36 26.260179
37 26.235559
38 26.169903
39 26.123708
40 26.122691
41 25.989555
42 25.852309
43 25.815200
44 25.773043
45 25.748901
46 25.706704
47 25.650697
48 25.644849
49 25.604375
50 25.511489
51 25.464498
52 25.455678
53 25.421639
54 25.398826
55 25.376092
56 25.364726
57 25.339730
58 25.336371
59 25.329173
60 25.288333
61 25.191985
62 25.140653
63 25.130576
64 25.106612
65 25.070559
66 25.055141
67 25.038995
68 25.020548
69 25.016378
70 25.015210
71 25.001293
72 24.991598
73 24.984882
74 24.977895
75 24.957194
76 24.946899
77 24.924012
78 24.916094
79 24.913760
80 24.904275
81 24.893956
82 24.887839
83 24.878850
84 24.870088
85 24.853439
86 24.851229
87 24.845182
88 24.844312
89 24.824495
90 24.817518
91 24.775363
92 24.730739
93 24.719017
94 24.655410
95 24.654245
96 24.591574
97 24.585411
98 24.583057
99 24.582904
100 24.573851
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #6 of 14
0% 100%
|==| DONE
Top 103 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #6 of 14
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 59 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.086 0.946 0.613 +21.61 3.95 0 2 30.74/ 30.74
2 4 0.066 0.900 0.239 +20.89 3.66 10 1 29.33/ 29.33
3 9 0.042 0.047 0.981 +20.28 3.44 10 1 28.26/ 28.26
#SITES = 59: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.607678 2
2 20.893558 1
3 20.283915 1
$$
SET #25 of 32 TRIAL #7 of 14
----------------------------
Search Euler = 89.0 67.2 321.7, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.964
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7251 (4.72)
Highest Score (Z-score): 33.1734 (4.54)
Lowest Score (Z-score): -9.53279 (-4.50)
Finding symmetry equivalents...
Done
815 unique interpolated peaks in FTF
Storing points...
Done
815 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.097 0.043 0.115 33.2325 4.55
2 0.538 0.681 0.040 31.8957 4.27
3 0.579 0.897 0.515 29.6344 3.79
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.232539
2 31.895692
3 29.634392
4 29.591881
5 29.487720
6 29.474715
7 29.325393
8 29.201598
9 29.164436
10 29.142934
11 28.976688
12 28.729822
13 28.665412
14 28.655780
15 28.653273
16 28.647924
17 28.420631
18 28.411231
19 28.199946
20 28.192540
21 28.099344
22 28.067813
23 27.934337
24 27.733413
25 27.557593
26 27.555340
27 27.444801
28 27.164211
29 26.872271
30 26.834241
31 26.693546
32 26.688765
33 26.581741
34 26.467462
35 26.278362
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #7 of 14
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #7 of 14
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.097 0.043 0.115 +24.67 4.55 0 1 33.23/ 33.23
2 2 0.538 0.681 0.040 +22.56 4.27 10 1 31.90/ 31.90
3 8 0.650 0.860 0.647 +21.23 3.70 14 1 29.20/ 29.20
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.671589 1
2 22.563441 1
3 21.225246 1
$$
SET #25 of 32 TRIAL #8 of 14
----------------------------
Search Euler = 278.4 72.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.1201
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2883 (4.82)
Highest Score (Z-score): 30.8503 (4.06)
Lowest Score (Z-score): -7.91 (-3.98)
Finding symmetry equivalents...
Done
838 unique interpolated peaks in FTF
Storing points...
Done
838 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.598 0.012 0.005 30.8718 4.06
2 0.550 0.647 0.222 28.5592 3.58
3 0.432 0.193 0.814 28.5488 3.58
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.871752
2 28.559199
3 28.548829
4 28.421823
5 28.388399
6 28.315684
7 28.310048
8 27.921125
9 27.888968
10 27.872562
11 27.748936
12 27.617519
13 27.522831
14 27.517771
15 27.517590
16 27.509136
17 27.507767
18 27.502625
19 27.493008
20 27.421063
21 27.369196
22 27.347880
23 27.110237
24 27.101629
25 27.061674
26 27.049002
27 27.034746
28 27.015845
29 26.979690
30 26.965602
31 26.950580
32 26.925897
33 26.859938
34 26.783567
35 26.730910
36 26.713652
37 26.694272
38 26.673018
39 26.632901
40 26.628683
41 26.585044
42 26.521106
43 26.343029
44 26.336087
45 26.289166
46 26.221684
47 25.973555
48 25.930547
49 25.856410
50 25.826946
51 25.698210
52 25.687223
53 25.687162
54 25.469467
55 25.438779
56 25.337950
57 25.055403
58 25.011580
59 25.010153
60 24.988450
61 24.977598
62 24.974927
63 24.962793
64 24.962014
65 24.954678
66 24.937865
67 24.919723
68 24.918986
69 24.754157
70 24.705038
71 24.676726
72 24.662765
73 24.654925
74 24.601465
75 24.572762
76 24.545287
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #8 of 14
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #8 of 14
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.783 0.488 0.988 +20.57 3.53 0 2 28.32/ 28.32
2 1 0.598 0.012 0.005 +20.07 4.06 9 1 30.87/ 30.87
3 2 0.550 0.647 0.222 +20.06 3.58 9 1 28.56/ 28.56
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.568522 2
2 20.071803 1
3 20.059056 1
$$
SET #25 of 32 TRIAL #9 of 14
----------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9308
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3676 (4.87)
Highest Score (Z-score): 30.7272 (3.97)
Lowest Score (Z-score): -9.03569 (-4.19)
Finding symmetry equivalents...
Done
777 unique interpolated peaks in FTF
Storing points...
Done
777 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.656 0.157 0.033 30.8364 4.00
2 0.647 0.992 0.921 30.8250 3.99
3 0.647 0.992 0.921 30.8082 3.99
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.836424
2 30.824982
3 30.808151
4 30.792153
5 30.108248
6 29.789477
7 29.295047
8 29.256237
9 28.647872
10 28.595628
11 28.306573
12 28.036560
13 28.004777
14 27.995528
15 27.977583
16 27.770267
17 27.696052
18 27.488313
19 27.452913
20 27.436787
21 27.300430
22 27.283031
23 27.043667
24 26.904122
25 26.897781
26 26.725992
27 26.695337
28 26.688310
29 26.674064
30 26.535341
31 26.234744
32 26.147078
33 26.087795
34 26.066200
35 25.997628
36 25.832612
37 25.763022
38 25.683328
39 25.640178
40 25.585432
41 25.523813
42 25.468911
43 25.433220
44 25.427098
45 25.366044
46 25.331517
47 25.330583
48 25.319297
49 25.314831
50 25.261698
51 25.224851
52 25.213131
53 25.204876
54 25.150096
55 25.128032
56 25.127929
57 25.073387
58 24.998150
59 24.984974
60 24.973150
61 24.875593
62 24.832695
63 24.788791
64 24.775063
65 24.720230
66 24.697149
67 24.681779
68 24.666525
69 24.626546
70 24.587652
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #9 of 14
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #9 of 14
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 44 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 6 0.342 0.797 0.281 +20.95 3.78 0 1 29.79/ 29.79
2 1 0.656 0.157 0.033 +20.77 4.00 11 2 30.84/ 30.84
3 5 0.405 0.288 0.010 +20.31 3.85 12 1 30.11/ 30.11
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.952922 1
2 20.773626 2
3 20.309879 1
$$
SET #25 of 32 TRIAL #10 of 14
-----------------------------
Search Euler = 103.9 69.9 135.8, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5844
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0606 (4.81)
Highest Score (Z-score): 32.6045 (4.48)
Lowest Score (Z-score): -10.2764 (-4.44)
Finding symmetry equivalents...
Done
857 unique interpolated peaks in FTF
Storing points...
Done
857 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 36 sites over 67.5% of top
36 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.643 0.984 0.924 32.6733 4.50
2 0.643 0.985 0.924 32.6547 4.49
3 0.217 0.840 0.134 29.2723 3.79
#SITES = 36: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.673335
2 32.654696
3 29.272341
4 29.253904
5 28.908558
6 28.347717
7 28.080310
8 27.973028
9 27.858339
10 27.772659
11 27.318474
12 27.293977
13 27.267471
14 27.115089
15 27.093757
16 27.043010
17 27.021704
18 26.963610
19 26.951736
20 26.845454
21 26.461623
22 26.391265
23 26.386687
24 26.189867
25 26.177249
26 26.107585
27 26.101655
28 26.092930
29 25.930325
30 25.912697
31 25.901945
32 25.869427
33 25.861064
34 25.835765
35 25.746322
36 25.670031
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #10 of 14
0% 100%
|==| DONE
Top 36 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #10 of 14
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 20 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.643 0.985 0.924 +22.27 4.49 0 2 32.65/ 32.67
2 4 0.217 0.840 0.134 +20.72 3.79 11 2 29.25/ 29.27
3 5 0.336 0.794 0.283 +20.58 3.71 12 1 28.91/ 28.91
#SITES = 20: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.272099 2
2 20.723682 2
3 20.580210 1
$$
SET #25 of 32 TRIAL #11 of 14
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.0516
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.3372 (4.82)
Highest Score (Z-score): 33.361 (4.57)
Lowest Score (Z-score): -10.9725 (-4.63)
Finding symmetry equivalents...
Done
768 unique interpolated peaks in FTF
Storing points...
Done
768 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 32 sites over 67.5% of top
32 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.379 0.900 0.984 33.5315 4.61
2 0.838 0.138 0.565 30.0576 3.89
3 0.352 0.501 0.318 30.0081 3.88
#SITES = 32: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.531502
2 30.057597
3 30.008094
4 29.957537
5 29.867384
6 29.521757
7 29.448208
8 29.326508
9 29.196711
10 29.109838
11 29.109375
12 28.817202
13 28.605700
14 28.370551
15 28.292753
16 28.007005
17 27.651426
18 27.634007
19 27.274574
20 27.184659
21 27.131146
22 27.065822
23 27.025672
24 26.937816
25 26.843844
26 26.809419
27 26.806004
28 26.698074
29 26.660729
30 26.634958
31 26.561536
32 26.363749
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #11 of 14
0% 100%
|==| DONE
Top 32 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #11 of 14
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.379 0.900 0.984 +24.54 4.61 0 1 33.53/ 33.53
2 4 0.900 0.481 0.979 +21.13 3.87 9 1 29.96/ 29.96
3 5 0.862 0.311 0.210 +20.90 3.85 10 2 29.87/ 29.87
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.543788 1
2 21.129785 1
3 20.904532 2
$$
SET #25 of 32 TRIAL #12 of 14
-----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.5862
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7572 (4.94)
Highest Score (Z-score): 32.9222 (4.28)
Lowest Score (Z-score): -6.83142 (-3.76)
Finding symmetry equivalents...
Done
861 unique interpolated peaks in FTF
Storing points...
Done
861 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 39 sites over 67.5% of top
39 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.840 0.002 0.533 33.0157 4.30
2 0.840 0.002 0.533 33.0085 4.30
3 0.519 0.302 0.774 31.3608 3.97
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.015716
2 33.008497
3 31.360835
4 31.347887
5 30.874860
6 30.869864
7 30.414661
8 29.990547
9 29.774398
10 29.580248
11 29.546890
12 29.155889
13 29.093233
14 29.078539
15 28.888555
16 28.856961
17 28.693486
18 28.669752
19 28.623359
20 28.619573
21 28.348812
22 28.242826
23 28.224084
24 27.676829
25 27.446274
26 27.427294
27 27.406745
28 27.353296
29 26.820025
30 26.324880
31 26.317886
32 26.293035
33 26.279432
34 26.275027
35 26.168870
36 26.164714
37 26.141988
38 26.136012
39 26.118315
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #12 of 14
0% 100%
|==| DONE
Top 39 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #12 of 14
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.519 0.302 0.774 +21.69 3.97 0 2 31.36/ 31.36
2 2 0.840 0.002 0.533 +21.58 4.30 13 2 33.01/ 33.02
3 8 0.509 0.824 0.438 +20.72 3.69 12 1 29.99/ 29.99
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.689262 2
2 21.578982 2
3 20.716513 1
$$
SET #25 of 32 TRIAL #13 of 14
-----------------------------
Search Euler = 273.3 88.9 142.0, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4941
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.8371 (4.84)
Highest Score (Z-score): 31.1919 (4.20)
Lowest Score (Z-score): -9.32926 (-4.16)
Finding symmetry equivalents...
Done
807 unique interpolated peaks in FTF
Storing points...
Done
807 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 70 sites over 67.5% of top
70 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.086 0.947 0.612 31.2962 4.22
2 0.085 0.947 0.612 31.2804 4.22
3 0.882 0.917 0.358 29.2044 3.79
#SITES = 70: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.296177
2 31.280417
3 29.204415
4 28.955032
5 28.643777
6 27.678619
7 27.674847
8 27.532234
9 27.532079
10 27.525889
11 27.525696
12 27.512624
13 27.511920
14 27.496604
15 27.446325
16 27.425209
17 27.418376
18 27.329577
19 27.316459
20 27.274724
21 27.166859
22 27.027863
23 27.012334
24 26.999801
25 26.992683
26 26.926384
27 26.910027
28 26.901767
29 26.878399
30 26.856862
31 26.673718
32 26.532626
33 26.523374
34 26.444454
35 26.323137
36 26.224478
37 26.069454
38 26.065165
39 26.010039
40 25.996485
41 25.942255
42 25.933100
43 25.848273
44 25.586076
45 25.565156
46 25.470814
47 25.415449
48 25.377392
49 25.348485
50 25.326906
51 25.326167
52 25.291419
53 25.225912
54 25.180247
55 25.103579
56 25.082945
57 25.067599
58 24.952443
59 24.920977
60 24.893101
61 24.873517
62 24.843560
63 24.813262
64 24.772102
65 24.750303
66 24.734453
67 24.717153
68 24.662414
69 24.650358
70 24.649182
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #13 of 14
0% 100%
|==| DONE
Top 70 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #13 of 14
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.085 0.947 0.612 +22.11 4.22 0 2 31.28/ 31.30
2 4 0.369 0.272 0.049 +20.20 3.74 12 1 28.96/ 28.96
3 3 0.882 0.917 0.358 +19.66 3.79 7 1 29.20/ 29.20
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.105135 2
2 20.195013 1
3 19.661488 1
$$
SET #25 of 32 TRIAL #14 of 14
-----------------------------
Search Euler = 280.4 97.0 146.9, Ensemble = autoMR
ANNOTATION: RFZ=2.9 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 235.5 89.3 355.3 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.81791
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 28.4023
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.5296 (4.92)
Highest Score (Z-score): 29.8558 (3.93)
Lowest Score (Z-score): -10.4338 (-4.26)
Finding symmetry equivalents...
Done
759 unique interpolated peaks in FTF
Storing points...
Done
759 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 95 sites over 67.5% of top
95 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.624 0.080 0.561 30.0036 3.96
2 0.624 0.080 0.561 29.9637 3.95
3 0.088 0.970 0.615 29.8399 3.92
#SITES = 95: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.003560
2 29.963733
3 29.839892
4 28.855568
5 28.478849
6 28.464761
7 28.420775
8 28.390560
9 28.348208
10 28.136347
11 27.957914
12 27.839970
13 27.787545
14 27.769669
15 27.515404
16 27.472016
17 27.448804
18 27.444878
19 27.396233
20 27.374150
21 27.325564
22 27.323695
23 27.285296
24 27.216956
25 27.058446
26 27.037658
27 27.026744
28 26.962988
29 26.815715
30 26.808154
31 26.804800
32 26.788518
33 26.424673
34 26.305341
35 26.289760
36 26.287151
37 26.268071
38 26.266259
39 26.239433
40 26.218837
41 26.060906
42 25.900703
43 25.814616
44 25.806793
45 25.708108
46 25.480720
47 25.401814
48 25.379826
49 25.252403
50 25.125880
51 25.057837
52 24.998930
53 24.980425
54 24.930564
55 24.893675
56 24.886451
57 24.853186
58 24.840719
59 24.788251
60 24.786076
61 24.780377
62 24.772914
63 24.737329
64 24.657347
65 24.624154
66 24.581819
67 24.569206
68 24.512168
69 24.438113
70 24.196665
71 24.189610
72 24.165002
73 24.164921
74 24.132380
75 24.123560
76 24.117023
77 24.015718
78 24.013080
79 23.965856
80 23.947853
81 23.939315
82 23.934610
83 23.932436
84 23.915878
85 23.911530
86 23.907411
87 23.856961
88 23.833566
89 23.778770
90 23.776472
91 23.760063
92 23.758332
93 23.755501
94 23.712336
95 23.686544
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #25 of 32 TRIAL #14 of 14
0% 100%
|==| DONE
Top 95 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #25 of 32 TRIAL #14 of 14
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 56 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.088 0.970 0.615 +20.91 3.92 0 1 29.84/ 29.84
2 1 0.624 0.080 0.561 +19.67 3.96 11 2 30.00/ 30.00
3 4 0.375 0.908 0.944 +19.44 3.72 11 2 28.86/ 28.86
#SITES = 56: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.912859 1
2 19.672089 2
3 19.440519 2
$$
------------------------------
TRANSLATION FUNCTION #26 OF 32
------------------------------
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Set #26: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
This TF set has 11 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 92.7 113.1 132.4 autoMR
3 275.2 115.1 138.1 autoMR
4 89.9 104.7 127.6 autoMR
5 90.9 107.3 140.7 autoMR
6 202.1 172.1 256.5 autoMR
7 276.4 74.1 138.1 autoMR
8 278.4 72.8 131.8 autoMR
9 274.2 74.3 315.1 autoMR
10 273.0 114.5 130.3 autoMR
11 279.0 80.1 138.1 autoMR
SET #26 of 32 TRIAL #1 of 11
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.0787
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8758
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.5184 (5.05)
Highest Score (Z-score): 32.6412 (3.98)
Lowest Score (Z-score): -11.2378 (-4.70)
Finding symmetry equivalents...
Done
796 unique interpolated peaks in FTF
Storing points...
Done
796 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 86 sites over 67.5% of top
86 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.789 0.154 0.654 32.8347 4.02
2 0.789 0.154 0.654 32.8209 4.02
3 0.312 0.778 0.833 31.5697 3.77
#SITES = 86: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.834723
2 32.820884
3 31.569657
4 31.563540
5 31.238120
6 30.713673
7 30.709690
8 30.680715
9 30.406935
10 30.375905
11 30.353334
12 30.314488
13 29.949060
14 29.935508
15 29.912604
16 29.737017
17 29.534521
18 29.400718
19 29.397892
20 29.217617
21 29.211495
22 29.208492
23 29.182841
24 29.144763
25 29.138359
26 28.799825
27 28.533338
28 28.532934
29 28.513080
30 28.353942
31 28.321687
32 28.273905
33 28.252389
34 28.136865
35 28.097630
36 28.088979
37 28.075642
38 28.067308
39 28.064009
40 28.050687
41 28.040363
42 28.014514
43 27.990267
44 27.986601
45 27.890919
46 27.883830
47 27.871501
48 27.751133
49 27.727355
50 27.600642
51 27.569809
52 27.537731
53 27.476401
54 27.427323
55 27.392139
56 27.349574
57 27.179843
58 27.172850
59 27.146105
60 27.136530
61 27.092631
62 27.066684
63 27.061343
64 27.055358
65 27.014190
66 27.008020
67 26.987079
68 26.967446
69 26.894669
70 26.891643
71 26.854451
72 26.835809
73 26.821533
74 26.813459
75 26.773552
76 26.691068
77 26.688312
78 26.651906
79 26.635838
80 26.586288
81 26.551349
82 26.396771
83 26.292409
84 26.283764
85 26.267632
86 26.260627
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 32 TRIAL #1 of 11
0% 100%
|==| DONE
Top 86 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 32 TRIAL #1 of 11
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.789 0.154 0.654 +23.33 4.02 0 2 32.83/ 32.83
2 4 0.312 0.779 0.833 +22.45 3.77 11 2 31.56/ 31.57
3 6 0.236 0.309 0.960 +21.99 3.60 11 2 30.71/ 30.71
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.327897 2
2 22.452848 2
3 21.993112 2
$$
SET #26 of 32 TRIAL #2 of 11
----------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.0787
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2092
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.4631 (5.04)
Highest Score (Z-score): 31.4103 (4.15)
Lowest Score (Z-score): -12.9834 (-4.65)
Finding symmetry equivalents...
Done
849 unique interpolated peaks in FTF
Storing points...
Done
849 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.793 0.152 0.651 31.5454 4.18
2 0.794 0.153 0.651 31.5440 4.18
3 0.024 0.260 0.911 29.4240 3.76
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.545428
2 31.544048
3 29.423970
4 29.113082
5 28.981404
6 28.808354
7 28.604162
8 28.600049
9 28.439901
10 28.254629
11 28.253993
12 27.924176
13 27.895943
14 27.805383
15 27.769726
16 27.755941
17 27.717473
18 27.704117
19 27.593360
20 27.315403
21 27.279133
22 27.271319
23 27.205233
24 27.168295
25 27.124142
26 27.033902
27 27.000500
28 26.822982
29 26.810873
30 26.779836
31 26.774273
32 26.636575
33 26.611180
34 26.545195
35 26.335366
36 26.321983
37 26.266144
38 26.123405
39 26.073286
40 26.058887
41 26.036716
42 26.003887
43 26.002697
44 25.951251
45 25.938519
46 25.901371
47 25.817748
48 25.691431
49 25.566272
50 25.554440
51 25.554380
52 25.490607
53 25.465980
54 25.369550
55 25.364565
56 25.267046
57 25.240374
58 25.181519
59 25.132495
60 25.124911
61 25.064018
62 24.968938
63 24.958784
64 24.958074
65 24.955454
66 24.930996
67 24.906370
68 24.906359
69 24.769875
70 24.759219
71 24.747725
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 32 TRIAL #2 of 11
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 32 TRIAL #2 of 11
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.793 0.152 0.651 +22.02 4.18 0 2 31.55/ 31.55
2 3 0.024 0.260 0.911 +20.72 3.76 7 1 29.42/ 29.42
3 8 0.227 0.306 0.956 +20.25 3.60 10 2 28.60/ 28.60
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.019917 2
2 20.721968 1
3 20.253938 2
$$
SET #26 of 32 TRIAL #3 of 11
----------------------------
Search Euler = 275.2 115.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.0787
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.8587
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1493 (4.64)
Highest Score (Z-score): 34.1695 (4.75)
Lowest Score (Z-score): -6.58997 (-4.04)
Finding symmetry equivalents...
Done
831 unique interpolated peaks in FTF
Storing points...
Done
831 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 44 sites over 67.5% of top
44 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.578 0.541 0.028 34.3269 4.78
2 0.845 0.396 0.266 31.7687 4.23
3 0.824 0.376 0.259 31.0858 4.08
#SITES = 44: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.326911
2 31.768657
3 31.085812
4 30.302969
5 30.250957
6 29.933400
7 29.912904
8 29.782729
9 29.770472
10 29.337877
11 28.867199
12 28.804132
13 28.687561
14 28.676563
15 28.652073
16 28.648161
17 28.639709
18 28.639146
19 28.632097
20 28.526139
21 28.487405
22 28.465273
23 28.332651
24 28.283075
25 28.220189
26 28.199780
27 28.159014
28 28.147018
29 28.076081
30 27.952438
31 27.906064
32 27.904006
33 27.894592
34 27.787318
35 27.642692
36 27.619489
37 27.604598
38 27.558333
39 27.551859
40 27.494736
41 27.467904
42 27.424173
43 27.293211
44 27.274522
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 32 TRIAL #3 of 11
0% 100%
|==| DONE
Top 44 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 32 TRIAL #3 of 11
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.578 0.541 0.028 +25.28 4.78 0 1 34.33/ 34.33
2 2 0.845 0.396 0.266 +22.56 4.23 10 2 31.77/ 31.77
3 4 0.576 0.022 0.031 +21.86 3.91 10 2 30.30/ 30.30
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.278261 1
2 22.556323 2
3 21.858902 2
$$
SET #26 of 32 TRIAL #4 of 11
----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.0787
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3849
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.2668 (5.06)
Highest Score (Z-score): 32.3844 (4.37)
Lowest Score (Z-score): -12.1816 (-4.44)
Finding symmetry equivalents...
Done
856 unique interpolated peaks in FTF
Storing points...
Done
856 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.809 0.171 0.650 32.5664 4.41
2 0.230 0.305 0.957 29.7288 3.85
3 0.218 0.295 0.954 29.2502 3.75
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.566396
2 29.728809
3 29.250180
4 28.895244
5 28.576401
6 28.576349
7 28.313418
8 28.296631
9 28.243429
10 28.001708
11 27.834221
12 27.814525
13 27.782521
14 27.741950
15 27.700665
16 27.546115
17 27.506465
18 27.339258
19 27.279321
20 27.143996
21 27.112090
22 27.103562
23 27.101077
24 27.046170
25 27.007660
26 26.999608
27 26.946736
28 26.819881
29 26.670465
30 26.639065
31 26.576165
32 26.463177
33 26.161335
34 26.149899
35 25.968046
36 25.946593
37 25.865282
38 25.822118
39 25.736914
40 25.677374
41 25.672268
42 25.650436
43 25.586821
44 25.541678
45 25.529703
46 25.525300
47 25.475013
48 25.451231
49 25.415639
50 25.357054
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 32 TRIAL #4 of 11
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 32 TRIAL #4 of 11
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 28 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.809 0.171 0.650 +23.11 4.41 0 1 32.57/ 32.57
2 2 0.230 0.305 0.957 +20.90 3.85 10 2 29.73/ 29.73
3 4 0.027 0.256 0.904 +20.42 3.68 7 1 28.90/ 28.90
#SITES = 28: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.110728 1
2 20.900309 2
3 20.416245 1
$$
SET #26 of 32 TRIAL #5 of 11
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.0787
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.9866
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.903 (5.04)
Highest Score (Z-score): 30.1458 (3.82)
Lowest Score (Z-score): -11.4846 (-4.44)
Finding symmetry equivalents...
Done
734 unique interpolated peaks in FTF
Storing points...
Done
734 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 107 sites over 67.5% of top
107 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.490 0.773 0.930 30.2858 3.84
2 0.491 0.773 0.929 30.2592 3.84
3 0.587 0.229 0.062 29.3744 3.66
#SITES = 107: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.285828
2 30.259158
3 29.374424
4 29.363524
5 29.036641
6 29.029047
7 29.002558
8 28.996598
9 28.987753
10 28.520652
11 28.432119
12 28.342477
13 28.336565
14 28.175401
15 28.163728
16 28.126344
17 27.988964
18 27.955319
19 27.952495
20 27.820870
21 27.746927
22 27.693320
23 27.670682
24 27.593511
25 27.362242
26 27.241125
27 26.929084
28 26.919088
29 26.905075
30 26.742577
31 26.715640
32 26.624115
33 26.547798
34 26.444927
35 26.407193
36 26.366635
37 26.342769
38 26.304089
39 26.300016
40 26.283698
41 26.262960
42 26.221266
43 26.133035
44 26.022518
45 26.021129
46 25.981039
47 25.950029
48 25.927303
49 25.901133
50 25.889278
51 25.827735
52 25.668663
53 25.663753
54 25.663223
55 25.658474
56 25.635656
57 25.590653
58 25.583915
59 25.527120
60 25.489332
61 25.477672
62 25.465505
63 25.455379
64 25.453135
65 25.403775
66 25.399997
67 25.379914
68 25.326303
69 25.237274
70 25.195966
71 25.191060
72 25.136133
73 25.118606
74 25.112544
75 25.108456
76 24.986014
77 24.876126
78 24.841851
79 24.837221
80 24.813506
81 24.798589
82 24.717391
83 24.684007
84 24.682922
85 24.677099
86 24.673528
87 24.671176
88 24.670488
89 24.649320
90 24.616390
91 24.596378
92 24.519239
93 24.494944
94 24.485775
95 24.461546
96 24.443642
97 24.421572
98 24.410598
99 24.360644
100 24.334544
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 32 TRIAL #5 of 11
0% 100%
|==| DONE
Top 107 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 32 TRIAL #5 of 11
0% 100%
|========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 66 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 9 0.019 0.183 0.075 +20.27 3.59 0 1 28.99/ 28.99
2 1 0.490 0.773 0.930 +20.22 3.84 10 2 30.29/ 30.29
3 4 0.587 0.229 0.062 +19.73 3.66 9 2 29.36/ 29.37
#SITES = 66: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 20.266969 1
2 20.218725 2
3 19.730326 2
$$
SET #26 of 32 TRIAL #6 of 11
----------------------------
Search Euler = 202.1 172.1 256.5, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.0787
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6589
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.4397 (4.68)
Highest Score (Z-score): 30.2366 (4.02)
Lowest Score (Z-score): -7.96075 (-4.15)
Finding symmetry equivalents...
Done
909 unique interpolated peaks in FTF
Storing points...
Done
909 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.331 0.156 0.038 30.3962 4.05
2 0.546 0.405 0.022 30.2788 4.03
3 0.975 0.099 0.615 29.8834 3.94
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.396206
2 30.278789
3 29.883365
4 29.553608
5 29.327570
6 28.569992
7 28.529315
8 28.070833
9 28.048769
10 27.701087
11 27.640810
12 27.242556
13 27.094750
14 26.849255
15 26.828176
16 26.770383
17 26.653532
18 26.492863
19 26.359346
20 26.208350
21 26.026584
22 26.005193
23 25.985300
24 25.981356
25 25.950173
26 25.929169
27 25.873284
28 25.815114
29 25.806788
30 25.729363
31 25.698339
32 25.655686
33 25.639907
34 25.586676
35 25.585881
36 25.582343
37 25.574414
38 25.564391
39 25.555914
40 25.532261
41 25.514048
42 25.489098
43 25.483332
44 25.468944
45 25.463345
46 25.461818
47 25.449499
48 25.436400
49 25.336419
50 25.335610
51 25.197147
52 25.188872
53 25.166634
54 25.156809
55 25.149653
56 25.115035
57 25.096926
58 25.095141
59 25.088168
60 25.071499
61 25.070080
62 25.042532
63 25.006054
64 24.883043
65 24.880406
66 24.871416
67 24.871150
68 24.856790
69 24.847205
70 24.747956
71 24.745749
72 24.729061
73 24.719676
74 24.704659
75 24.697745
76 24.579383
77 24.544848
78 24.499313
79 24.492541
80 24.405698
81 24.388179
82 24.384025
83 24.342416
84 24.268453
85 24.255905
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 32 TRIAL #6 of 11
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 32 TRIAL #6 of 11
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 49 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.546 0.405 0.022 +22.09 4.03 0 1 30.28/ 30.28
2 1 0.331 0.156 0.038 +21.53 4.05 5 2 30.40/ 30.40
3 3 0.975 0.099 0.615 +21.47 3.94 13 1 29.88/ 29.88
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.085779 1
2 21.534743 2
3 21.469325 1
$$
SET #26 of 32 TRIAL #7 of 11
----------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.0787
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5567
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7753 (4.88)
Highest Score (Z-score): 27.4007 (3.41)
Lowest Score (Z-score): -11.9016 (-4.65)
Finding symmetry equivalents...
Done
958 unique interpolated peaks in FTF
Storing points...
Done
958 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 186 sites over 67.5% of top
186 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.653 0.268 0.867 27.5307 3.44
2 0.653 0.268 0.866 27.5166 3.43
3 0.827 0.434 0.919 27.3336 3.40
#SITES = 186: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 27.530689
2 27.516638
3 27.333619
4 27.330711
5 27.302396
6 27.078046
7 26.921333
8 26.911497
9 26.798752
10 26.762675
11 26.719866
12 26.491949
13 26.472608
14 26.464439
15 26.339915
16 26.329304
17 26.329049
18 26.319979
19 26.310213
20 26.206032
21 26.099141
22 26.061479
23 26.033565
24 25.961590
25 25.914398
26 25.898754
27 25.895131
28 25.895005
29 25.862454
30 25.777030
31 25.723579
32 25.589231
33 25.567573
34 25.514498
35 25.508877
36 25.479134
37 25.340881
38 25.266484
39 25.235519
40 25.185704
41 25.146288
42 25.125155
43 25.091578
44 25.077264
45 24.997718
46 24.947765
47 24.944433
48 24.880102
49 24.864482
50 24.741059
51 24.729989
52 24.652404
53 24.630505
54 24.538520
55 24.527265
56 24.521955
57 24.518017
58 24.497426
59 24.441945
60 24.426051
61 24.420355
62 24.420034
63 24.376361
64 24.280249
65 24.258710
66 24.244957
67 24.226095
68 24.207885
69 24.176912
70 24.165721
71 24.147926
72 24.044343
73 24.033795
74 24.027187
75 23.976456
76 23.906209
77 23.850993
78 23.826164
79 23.787570
80 23.773631
81 23.761238
82 23.758806
83 23.755369
84 23.745520
85 23.728705
86 23.602138
87 23.463934
88 23.437586
89 23.385804
90 23.385723
91 23.344483
92 23.332382
93 23.332235
94 23.255838
95 23.226175
96 23.223185
97 23.216474
98 23.209823
99 23.201179
100 23.183269
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 32 TRIAL #7 of 11
0% 100%
|==| DONE
Top 186 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 32 TRIAL #7 of 11
0% 100%
|=============| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 106 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 27 0.233 0.452 0.011 +18.78 3.10 0 2 25.90/ 25.91
2 4 0.827 0.435 0.919 +18.62 3.39 8 2 27.33/ 27.33
3 6 0.609 0.610 0.564 +18.49 3.34 15 1 27.08/ 27.08
#SITES = 106: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.775103 2
2 18.621335 2
3 18.488105 1
$$
SET #26 of 32 TRIAL #8 of 11
----------------------------
Search Euler = 278.4 72.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.0787
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2477
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.6831 (4.91)
Highest Score (Z-score): 30.1636 (3.97)
Lowest Score (Z-score): -11.0596 (-4.43)
Finding symmetry equivalents...
Done
890 unique interpolated peaks in FTF
Storing points...
Done
890 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 93 sites over 67.5% of top
93 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.050 0.941 0.969 30.2399 3.98
2 0.524 0.054 0.051 29.3797 3.81
3 0.110 0.033 0.818 28.6841 3.67
#SITES = 93: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.239921
2 29.379700
3 28.684071
4 28.576581
5 28.019061
6 28.005027
7 27.899724
8 27.870430
9 27.637948
10 27.598484
11 27.521853
12 27.354646
13 27.297525
14 27.260501
15 27.206777
16 27.125489
17 27.117263
18 27.002447
19 26.804402
20 26.743180
21 26.461783
22 26.428438
23 25.911160
24 25.889510
25 25.877060
26 25.871117
27 25.748487
28 25.460815
29 25.456249
30 25.444361
31 25.410611
32 25.397301
33 25.389176
34 25.367193
35 25.359614
36 25.335259
37 25.223396
38 25.206393
39 25.158239
40 25.144671
41 25.139004
42 25.102084
43 25.095023
44 25.093857
45 25.013723
46 24.864499
47 24.774614
48 24.762997
49 24.718962
50 24.706835
51 24.703884
52 24.660532
53 24.606037
54 24.597346
55 24.590956
56 24.581176
57 24.576702
58 24.576521
59 24.575380
60 24.571250
61 24.566574
62 24.525213
63 24.510152
64 24.490273
65 24.478435
66 24.466397
67 24.371526
68 24.366908
69 24.350618
70 24.346298
71 24.340641
72 24.326220
73 24.287384
74 24.284531
75 24.274700
76 24.269281
77 24.233937
78 24.147379
79 24.128213
80 24.064583
81 24.062733
82 24.041866
83 24.035554
84 24.028044
85 24.009452
86 23.987371
87 23.983737
88 23.964970
89 23.962819
90 23.935390
91 23.929677
92 23.905304
93 23.898505
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 32 TRIAL #8 of 11
0% 100%
|==| DONE
Top 93 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 32 TRIAL #8 of 11
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 58 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.050 0.941 0.969 +21.25 3.98 0 1 30.24/ 30.24
2 4 0.807 0.428 0.919 +19.56 3.65 9 1 28.58/ 28.58
3 7 0.262 0.097 0.094 +19.29 3.51 4 1 27.90/ 27.90
#SITES = 58: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.252866 1
2 19.555486 1
3 19.289698 1
$$
SET #26 of 32 TRIAL #9 of 11
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.0787
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.8195
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.266 (4.98)
Highest Score (Z-score): 30.8154 (3.93)
Lowest Score (Z-score): -7.02325 (-3.68)
Finding symmetry equivalents...
Done
843 unique interpolated peaks in FTF
Storing points...
Done
843 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 113 sites over 67.5% of top
113 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.165 0.593 0.102 30.8890 3.94
2 0.164 0.591 0.102 30.8722 3.94
3 0.943 0.416 0.803 30.6245 3.89
#SITES = 113: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 30.889028
2 30.872154
3 30.624482
4 30.453960
5 29.991601
6 29.389242
7 29.305124
8 29.160419
9 28.646374
10 28.638106
11 28.622250
12 28.438315
13 28.431456
14 28.422894
15 28.331252
16 27.881302
17 27.870285
18 27.806181
19 27.629318
20 27.455928
21 27.392388
22 27.287033
23 27.284890
24 27.272383
25 27.257996
26 27.122780
27 27.095771
28 27.081999
29 27.071280
30 27.020799
31 26.784526
32 26.773996
33 26.731181
34 26.705636
35 26.675480
36 26.673650
37 26.666688
38 26.665696
39 26.663268
40 26.641416
41 26.584512
42 26.573313
43 26.571071
44 26.561526
45 26.557640
46 26.531972
47 26.419209
48 26.406629
49 26.367068
50 26.348331
51 26.339661
52 26.288878
53 26.197371
54 25.985936
55 25.925688
56 25.907540
57 25.901255
58 25.886037
59 25.862602
60 25.795370
61 25.780399
62 25.709628
63 25.678303
64 25.667541
65 25.597502
66 25.571972
67 25.544689
68 25.490247
69 25.484995
70 25.483936
71 25.428966
72 25.383497
73 25.381048
74 25.354356
75 25.351596
76 25.344171
77 25.337366
78 25.314635
79 25.275426
80 25.159712
81 25.158190
82 25.137100
83 25.133748
84 25.098784
85 25.097576
86 25.076633
87 25.074106
88 25.050184
89 25.018939
90 24.993332
91 24.934236
92 24.834280
93 24.805213
94 24.794932
95 24.789983
96 24.787958
97 24.768312
98 24.728389
99 24.714094
100 24.701086
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 32 TRIAL #9 of 11
0% 100%
|==| DONE
Top 113 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 32 TRIAL #9 of 11
0% 100%
|=========| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 64 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.943 0.416 0.803 +21.23 3.89 0 1 30.62/ 30.62
2 4 0.687 0.954 0.844 +20.98 3.86 9 1 30.45/ 30.45
3 9 0.485 0.598 0.577 +20.17 3.49 13 2 28.65/ 29.31
#SITES = 64: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.226185 1
2 20.980387 1
3 20.174551 2
$$
SET #26 of 32 TRIAL #10 of 11
-----------------------------
Search Euler = 273.0 114.5 130.3, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.0787
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.768
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.0573 (4.72)
Highest Score (Z-score): 32.2361 (4.49)
Lowest Score (Z-score): -7.2667 (-3.89)
Finding symmetry equivalents...
Done
873 unique interpolated peaks in FTF
Storing points...
Done
873 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 43 sites over 67.5% of top
43 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.565 0.016 0.024 32.3789 4.52
2 0.565 0.016 0.024 32.3689 4.52
3 0.504 0.213 0.966 31.1635 4.26
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.378933
2 32.368862
3 31.163460
4 31.141886
5 30.596708
6 29.933306
7 29.924357
8 29.870808
9 29.791110
10 29.765622
11 29.636720
12 29.498254
13 29.453580
14 29.424773
15 29.384828
16 29.259784
17 28.983964
18 28.941663
19 28.911990
20 28.658794
21 28.643653
22 27.498324
23 27.299609
24 27.288319
25 27.219826
26 26.826995
27 26.816791
28 26.787725
29 26.784363
30 26.764952
31 26.604175
32 26.555143
33 26.549963
34 26.381302
35 26.333413
36 26.081594
37 26.048760
38 25.965167
39 25.961639
40 25.958313
41 25.775014
42 25.646690
43 25.630295
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 32 TRIAL #10 of 11
0% 100%
|==| DONE
Top 43 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 32 TRIAL #10 of 11
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 25 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.565 0.016 0.024 +23.40 4.52 0 2 32.38/ 32.38
2 8 0.521 0.926 0.917 +22.21 3.99 3 2 29.87/ 29.87
3 3 0.504 0.213 0.966 +21.75 4.26 5 2 31.16/ 31.16
#SITES = 25: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.398615 2
2 22.210645 2
3 21.751033 2
$$
SET #26 of 32 TRIAL #11 of 11
-----------------------------
Search Euler = 279.0 80.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 108.8 96.4 166.4 FRAC -0.00 -0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.0787
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.4808
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 10.7265 (4.81)
Highest Score (Z-score): 27.4012 (3.47)
Lowest Score (Z-score): -9.95871 (-4.30)
Finding symmetry equivalents...
Done
933 unique interpolated peaks in FTF
Storing points...
Done
933 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 181 sites over 67.5% of top
181 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.278 0.750 0.360 27.5515 3.50
2 0.608 0.614 0.563 27.1379 3.41
3 0.658 0.275 0.870 27.0628 3.40
#SITES = 181: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 27.551487
2 27.137948
3 27.062850
4 27.026303
5 26.938988
6 26.927392
7 26.894610
8 26.891592
9 26.792933
10 26.531525
11 26.479695
12 25.940231
13 25.858675
14 25.665076
15 25.554336
16 25.495449
17 25.471896
18 25.340032
19 25.299996
20 25.284406
21 25.226917
22 25.226566
23 25.173489
24 25.120945
25 25.111125
26 25.100542
27 25.093350
28 25.085173
29 25.057080
30 24.967077
31 24.964450
32 24.952227
33 24.942114
34 24.821353
35 24.812175
36 24.684696
37 24.667022
38 24.639469
39 24.603413
40 24.563514
41 24.457273
42 24.438995
43 24.421542
44 24.416767
45 24.233619
46 24.223391
47 24.216938
48 24.197238
49 24.185314
50 24.184727
51 24.138002
52 24.130794
53 24.124488
54 24.124364
55 24.098350
56 24.095678
57 24.052286
58 24.040150
59 24.033012
60 24.026489
61 24.003718
62 23.977293
63 23.955760
64 23.945605
65 23.938910
66 23.923421
67 23.902827
68 23.895772
69 23.893471
70 23.875519
71 23.845797
72 23.842692
73 23.840305
74 23.833864
75 23.832396
76 23.831330
77 23.824430
78 23.802508
79 23.795127
80 23.785086
81 23.782448
82 23.761110
83 23.744847
84 23.735729
85 23.726265
86 23.719862
87 23.694843
88 23.693988
89 23.674101
90 23.632230
91 23.629970
92 23.593295
93 23.564405
94 23.563303
95 23.550866
96 23.547440
97 23.532691
98 23.529683
99 23.508943
100 23.470633
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #26 of 32 TRIAL #11 of 11
0% 100%
|==| DONE
Top 181 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #26 of 32 TRIAL #11 of 11
0% 100%
|=============| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 99 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.278 0.750 0.360 +18.66 3.50 0 2 27.55/ 27.55
2 2 0.608 0.614 0.563 +17.97 3.41 10 1 27.14/ 27.14
3 6 0.735 0.428 0.985 +17.91 3.37 12 1 26.93/ 26.93
#SITES = 99: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 18.662768 2
2 17.973861 1
3 17.909754 1
$$
------------------------------
TRANSLATION FUNCTION #27 OF 32
------------------------------
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Set #27: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 64.5 80.9 359.3 FRAC 0.00 -0.00 -0.00 BFAC 0.00
This TF set has 4 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 91.9 110.2 136.6 autoMR
3 269.9 71.6 319.6 autoMR
4 90.9 107.3 140.7 autoMR
SET #27 of 32 TRIAL #1 of 4
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 64.5 80.9 359.3 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.15678
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.0515
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4192 (4.41)
Highest Score (Z-score): 33.149 (4.24)
Lowest Score (Z-score): -3.55653 (-4.07)
Finding symmetry equivalents...
Done
957 unique interpolated peaks in FTF
Storing points...
Done
957 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 54 sites over 67.5% of top
54 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.303 0.909 0.192 33.2798 4.27
2 0.303 0.908 0.191 33.2717 4.27
3 0.860 0.452 0.580 32.0872 4.00
#SITES = 54: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.279830
2 33.271656
3 32.087175
4 31.019219
5 31.014759
6 30.876864
7 30.871298
8 30.669439
9 30.657282
10 30.627181
11 29.827180
12 29.523614
13 29.453599
14 29.156181
15 29.144619
16 28.967710
17 28.916466
18 28.843481
19 28.809796
20 28.797157
21 28.784696
22 28.781684
23 28.755037
24 28.752689
25 28.438198
26 28.402904
27 28.400408
28 28.389107
29 28.226020
30 28.223856
31 28.161679
32 28.147814
33 28.037720
34 27.904618
35 27.871682
36 27.864563
37 27.844559
38 27.790059
39 27.742313
40 27.737052
41 27.700829
42 27.652190
43 27.650572
44 27.629362
45 27.604435
46 27.579528
47 27.570786
48 27.512798
49 27.451329
50 27.401214
51 27.381995
52 27.310268
53 27.294364
54 27.294161
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #27 of 32 TRIAL #1 of 4
0% 100%
|==| DONE
Top 54 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #27 of 32 TRIAL #1 of 4
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 31 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.303 0.908 0.191 +24.01 4.27 0 2 33.27/ 33.28
2 3 0.860 0.452 0.580 +22.86 4.00 13 1 32.09/ 32.09
3 4 0.457 0.233 0.127 +22.34 3.76 7 3 31.02/ 31.02
#SITES = 31: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.007490 2
2 22.861841 1
3 22.344004 3
$$
SET #27 of 32 TRIAL #2 of 4
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 64.5 80.9 359.3 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.15678
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2612
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7486 (4.75)
Highest Score (Z-score): 31.7387 (4.00)
Lowest Score (Z-score): -9.80545 (-4.75)
Finding symmetry equivalents...
Done
808 unique interpolated peaks in FTF
Storing points...
Done
808 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 75 sites over 67.5% of top
75 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.603 0.116 0.996 31.8693 4.03
2 0.409 0.141 0.079 31.8307 4.02
3 0.407 0.140 0.078 31.7801 4.01
#SITES = 75: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.869252
2 31.830682
3 31.780143
4 31.717289
5 31.152465
6 30.985304
7 30.734091
8 30.570468
9 30.556807
10 30.340607
11 30.280620
12 30.251920
13 30.171311
14 29.698510
15 29.670416
16 29.658805
17 29.538522
18 29.510010
19 29.492389
20 29.210131
21 29.204650
22 28.739018
23 28.275236
24 28.232031
25 28.172443
26 28.152432
27 28.151046
28 27.981775
29 27.836199
30 27.801272
31 27.737211
32 27.715156
33 27.629004
34 27.610661
35 27.477632
36 27.382008
37 27.379824
38 27.342515
39 27.338590
40 27.334669
41 27.294040
42 27.283154
43 27.254522
44 27.252633
45 27.201360
46 27.171144
47 27.024242
48 27.017293
49 27.009817
50 26.977996
51 26.749641
52 26.557223
53 26.531466
54 26.442121
55 26.435905
56 26.416886
57 26.405597
58 26.394075
59 26.327438
60 26.290839
61 26.132115
62 26.101347
63 26.073779
64 26.027490
65 26.011854
66 26.006506
67 25.995816
68 25.908705
69 25.863423
70 25.831045
71 25.765941
72 25.713682
73 25.694808
74 25.693899
75 25.686496
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #27 of 32 TRIAL #2 of 4
0% 100%
|==| DONE
Top 75 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #27 of 32 TRIAL #2 of 4
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.409 0.141 0.079 +23.36 4.02 0 3 31.83/ 31.83
2 1 0.603 0.116 0.996 +22.74 4.03 5 2 31.87/ 31.87
3 6 0.348 0.833 0.014 +22.59 3.84 6 2 30.99/ 30.99
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.358204 3
2 22.743487 2
3 22.592200 2
$$
SET #27 of 32 TRIAL #3 of 4
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 64.5 80.9 359.3 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.15678
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.3222
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.935 (4.54)
Highest Score (Z-score): 33.2468 (4.47)
Lowest Score (Z-score): -5.6602 (-4.09)
Finding symmetry equivalents...
Done
966 unique interpolated peaks in FTF
Storing points...
Done
966 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 50 sites over 67.5% of top
50 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.296 0.913 0.185 33.2731 4.48
2 0.055 0.884 0.210 30.7740 3.93
3 0.057 0.892 0.217 30.4863 3.86
#SITES = 50: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 33.273060
2 30.773980
3 30.486288
4 30.255090
5 29.289015
6 29.253848
7 28.766775
8 28.753996
9 28.748237
10 28.728336
11 28.687864
12 28.680400
13 28.382281
14 28.068103
15 28.022065
16 28.007373
17 27.992877
18 27.946182
19 27.704266
20 27.698034
21 27.608365
22 27.606198
23 27.575635
24 27.498298
25 27.472485
26 27.463291
27 27.365186
28 27.343022
29 27.324032
30 27.308772
31 27.298073
32 27.284773
33 27.220874
34 27.209102
35 27.162013
36 27.154001
37 27.149278
38 27.140746
39 27.115743
40 26.997378
41 26.985861
42 26.974149
43 26.941922
44 26.940751
45 26.888649
46 26.869849
47 26.853490
48 26.685254
49 26.682092
50 26.672968
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #27 of 32 TRIAL #3 of 4
0% 100%
|==| DONE
Top 50 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #27 of 32 TRIAL #3 of 4
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 26 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.296 0.913 0.185 +24.15 4.48 0 1 33.27/ 33.27
2 2 0.055 0.884 0.210 +21.96 3.93 5 2 30.77/ 30.77
3 6 0.948 0.543 0.997 +20.88 3.59 8 3 29.25/ 29.29
#SITES = 26: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.151699 1
2 21.961270 2
3 20.881580 3
$$
SET #27 of 32 TRIAL #4 of 4
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 64.5 80.9 359.3 FRAC 0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.15678
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.2691
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8476 (4.73)
Highest Score (Z-score): 32.0126 (4.27)
Lowest Score (Z-score): -9.59503 (-4.54)
Finding symmetry equivalents...
Done
843 unique interpolated peaks in FTF
Storing points...
Done
843 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 49 sites over 67.5% of top
49 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.600 0.106 0.992 32.1229 4.29
2 0.387 0.120 0.050 31.2760 4.11
3 0.399 0.129 0.066 30.9385 4.04
#SITES = 49: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.122858
2 31.276047
3 30.938477
4 30.788838
5 30.724174
6 30.713798
7 29.772017
8 29.658106
9 29.121499
10 29.089797
11 29.027722
12 28.992248
13 27.876713
14 27.865352
15 27.845394
16 27.832504
17 27.816395
18 27.668267
19 27.660272
20 27.476393
21 27.458329
22 27.453663
23 27.318185
24 27.256918
25 27.218111
26 27.098730
27 26.818670
28 26.787438
29 26.660459
30 26.653359
31 26.604436
32 26.572899
33 26.541591
34 26.430005
35 26.422469
36 26.303223
37 26.280490
38 26.200771
39 26.154903
40 26.139869
41 26.081337
42 26.076865
43 26.048147
44 25.965071
45 25.937125
46 25.784872
47 25.684172
48 25.637611
49 25.626938
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #27 of 32 TRIAL #4 of 4
0% 100%
|==| DONE
Top 49 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #27 of 32 TRIAL #4 of 4
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.600 0.106 0.992 +22.74 4.29 0 1 32.12/ 32.12
2 5 0.569 0.987 0.941 +21.86 3.99 2 2 30.72/ 30.72
3 3 0.399 0.129 0.066 +21.63 4.04 5 3 30.94/ 31.28
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.735589 1
2 21.860687 2
3 21.632135 3
$$
------------------------------
TRANSLATION FUNCTION #28 OF 32
------------------------------
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Set #28: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
This TF set has 11 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 90.9 107.3 140.7 autoMR
3 274.2 74.3 315.1 autoMR
4 90.8 112.6 141.7 autoMR
5 269.9 71.6 319.6 autoMR
6 267.4 74.6 315.5 autoMR
7 89.9 104.7 127.6 autoMR
8 272.3 113.4 140.5 autoMR
9 275.8 81.8 135.6 autoMR
10 276.4 74.1 138.1 autoMR
11 280.4 97.0 146.9 autoMR
SET #28 of 32 TRIAL #1 of 11
----------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.29974
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4861
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.3658 (4.61)
Highest Score (Z-score): 36.1902 (4.74)
Lowest Score (Z-score): -5.37734 (-4.28)
Finding symmetry equivalents...
Done
1070 unique interpolated peaks in FTF
Storing points...
Done
1070 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 37 sites over 67.5% of top
37 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.531 0.939 0.951 36.3709 4.78
2 0.053 0.660 0.760 35.6842 4.63
3 0.312 0.510 0.982 35.4846 4.58
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.370887
2 35.684236
3 35.484625
4 33.139713
5 33.078680
6 32.395840
7 32.388223
8 32.196374
9 32.040923
10 32.016848
11 31.922895
12 31.510987
13 31.492096
14 31.388289
15 31.256476
16 31.227496
17 31.215630
18 31.185317
19 31.181414
20 31.177854
21 31.153925
22 30.955653
23 30.804305
24 30.537059
25 30.283880
26 30.283525
27 29.777449
28 29.761129
29 29.492496
30 29.471184
31 29.451369
32 29.407063
33 29.396363
34 29.394223
35 29.367703
36 29.352783
37 29.309570
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 32 TRIAL #1 of 11
0% 100%
|==| DONE
Top 37 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 32 TRIAL #1 of 11
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 22 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.531 0.939 0.951 +27.48 4.78 0 1 36.37/ 36.37
2 2 0.053 0.660 0.760 +27.36 4.63 9 1 35.68/ 35.68
3 3 0.312 0.510 0.982 +26.22 4.58 8 1 35.48/ 35.48
#SITES = 22: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.482343 1
2 27.360838 1
3 26.224250 1
$$
SET #28 of 32 TRIAL #2 of 11
----------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.29974
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2813
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.0967 (4.49)
Highest Score (Z-score): 34.7306 (4.59)
Lowest Score (Z-score): -4.99717 (-4.25)
Finding symmetry equivalents...
Done
980 unique interpolated peaks in FTF
Storing points...
Done
980 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 40 sites over 67.5% of top
40 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.527 0.951 0.960 34.8324 4.61
2 0.052 0.665 0.761 34.0997 4.45
3 0.053 0.665 0.761 34.0986 4.45
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.832385
2 34.099675
3 34.098580
4 33.994422
5 33.962280
6 33.852944
7 33.842018
8 33.230314
9 33.213911
10 32.828991
11 31.838183
12 31.555956
13 31.517874
14 31.028551
15 30.872922
16 30.783271
17 30.124692
18 30.071835
19 29.683484
20 29.668980
21 29.667432
22 29.425519
23 29.419304
24 29.182981
25 29.158945
26 29.157133
27 28.965135
28 28.917258
29 28.857926
30 28.822899
31 28.819433
32 28.595506
33 28.376626
34 28.351145
35 28.222102
36 28.220443
37 28.177669
38 28.177064
39 28.174951
40 28.116759
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 32 TRIAL #2 of 11
0% 100%
|==| DONE
Top 40 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 32 TRIAL #2 of 11
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.527 0.951 0.960 +25.91 4.61 0 1 34.83/ 34.83
2 2 0.052 0.665 0.761 +25.91 4.45 9 2 34.10/ 34.10
3 4 0.333 0.522 0.987 +25.20 4.43 8 2 33.99/ 33.99
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.908655 1
2 25.908339 2
3 25.199395 2
$$
SET #28 of 32 TRIAL #3 of 11
----------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.29974
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1602
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.9614 (4.58)
Highest Score (Z-score): 36.3935 (4.90)
Lowest Score (Z-score): -5.9308 (-4.34)
Finding symmetry equivalents...
Done
1070 unique interpolated peaks in FTF
Storing points...
Done
1070 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.153 0.918 0.012 36.5216 4.92
2 0.163 0.932 0.019 35.8171 4.77
3 0.984 0.961 0.438 34.2594 4.43
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.521629
2 35.817141
3 34.259429
4 32.632087
5 32.619416
6 32.201742
7 32.002540
8 31.876121
9 31.438966
10 31.416599
11 31.414794
12 31.347808
13 31.333394
14 31.276104
15 31.249839
16 31.145741
17 31.121206
18 31.091387
19 30.895645
20 30.626702
21 29.863451
22 29.430870
23 29.394793
24 29.388609
25 29.304171
26 29.301063
27 29.247837
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 32 TRIAL #3 of 11
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 32 TRIAL #3 of 11
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 16 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.153 0.918 0.012 +27.23 4.92 0 2 36.52/ 36.52
2 3 0.984 0.961 0.438 +24.30 4.43 12 1 34.26/ 34.26
3 4 0.807 0.221 0.241 +23.44 4.08 12 3 32.63/ 32.63
#SITES = 16: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.227306 2
2 24.300958 1
3 23.435204 3
$$
SET #28 of 32 TRIAL #4 of 11
----------------------------
Search Euler = 90.8 112.6 141.7, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.29974
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.0568
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2453 (4.55)
Highest Score (Z-score): 36.1775 (5.04)
Lowest Score (Z-score): -5.96231 (-4.23)
Finding symmetry equivalents...
Done
1033 unique interpolated peaks in FTF
Storing points...
Done
1033 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 27 sites over 67.5% of top
27 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.529 0.945 0.956 36.3230 5.08
2 0.529 0.945 0.956 36.2895 5.07
3 0.334 0.523 0.987 34.8138 4.74
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.323026
2 36.289538
3 34.813813
4 34.792985
5 34.790669
6 33.867465
7 33.851943
8 33.661289
9 32.674478
10 31.865217
11 31.824697
12 30.967071
13 30.939196
14 30.862156
15 30.858492
16 30.498977
17 29.872968
18 29.307078
19 29.264986
20 29.185912
21 29.171092
22 29.159216
23 29.153832
24 29.102396
25 29.082293
26 28.862364
27 28.860579
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 32 TRIAL #4 of 11
0% 100%
|==| DONE
Top 27 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 32 TRIAL #4 of 11
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 15 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.529 0.945 0.956 +27.27 5.08 0 2 36.32/ 36.32
2 5 0.335 0.523 0.987 +26.01 4.74 8 3 34.79/ 34.81
3 7 0.050 0.664 0.763 +25.41 4.53 9 2 33.85/ 33.87
#SITES = 15: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.267947 2
2 26.009566 3
3 25.405008 2
$$
SET #28 of 32 TRIAL #5 of 11
----------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.29974
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.331
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.0812 (4.66)
Highest Score (Z-score): 36.5014 (5.03)
Lowest Score (Z-score): -8.07605 (-4.54)
Finding symmetry equivalents...
Done
1040 unique interpolated peaks in FTF
Storing points...
Done
1040 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 19 sites over 67.5% of top
19 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.150 0.926 0.013 36.6834 5.07
2 0.070 0.600 0.972 32.8470 4.25
3 0.799 0.226 0.237 32.1550 4.10
#SITES = 19: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 36.683383
2 32.846980
3 32.155023
4 32.154732
5 32.145716
6 32.136131
7 32.113679
8 31.233213
9 30.811985
10 30.697426
11 30.667128
12 30.490242
13 30.025753
14 29.805056
15 29.792530
16 29.611649
17 29.388737
18 29.201516
19 29.077064
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 32 TRIAL #5 of 11
0% 100%
|==| DONE
Top 19 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 32 TRIAL #5 of 11
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 13 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.150 0.926 0.013 +27.33 5.07 0 1 36.68/ 36.68
2 6 0.796 0.225 0.237 +23.11 4.09 12 4 32.14/ 32.16
3 2 0.070 0.600 0.972 +23.06 4.25 6 1 32.85/ 32.85
#SITES = 13: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 27.333571 1
2 23.112503 4
3 23.056771 1
$$
SET #28 of 32 TRIAL #6 of 11
----------------------------
Search Euler = 267.4 74.6 315.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.29974
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4212
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.8551 (4.67)
Highest Score (Z-score): 34.4749 (4.63)
Lowest Score (Z-score): -7.40572 (-4.34)
Finding symmetry equivalents...
Done
1013 unique interpolated peaks in FTF
Storing points...
Done
1013 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 42 sites over 67.5% of top
42 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.139 0.910 0.007 34.5605 4.65
2 0.140 0.912 0.007 34.5537 4.65
3 0.123 0.892 0.994 33.9966 4.53
#SITES = 42: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.560549
2 34.553711
3 33.996603
4 32.533055
5 32.523980
6 32.153748
7 30.580306
8 30.527789
9 30.501746
10 30.261817
11 30.253608
12 29.652871
13 29.640498
14 29.380236
15 29.353956
16 29.330279
17 29.052171
18 28.907613
19 28.823599
20 28.820174
21 28.634217
22 28.569924
23 28.379109
24 28.244761
25 28.236941
26 28.173556
27 28.065444
28 28.061959
29 28.001183
30 27.989763
31 27.960947
32 27.931434
33 27.927576
34 27.905416
35 27.849259
36 27.796008
37 27.747256
38 27.743769
39 27.677903
40 27.640586
41 27.549171
42 27.524886
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 32 TRIAL #6 of 11
0% 100%
|==| DONE
Top 42 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 32 TRIAL #6 of 11
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 23 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.139 0.910 0.007 +25.15 4.65 0 3 34.56/ 34.56
2 4 0.078 0.597 0.972 +23.06 4.21 6 2 32.53/ 32.53
3 6 0.417 0.611 0.007 +22.48 4.13 10 1 32.15/ 32.15
#SITES = 23: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 25.152021 3
2 23.060937 2
3 22.477154 1
$$
SET #28 of 32 TRIAL #7 of 11
----------------------------
Search Euler = 89.9 104.7 127.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.29974
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.919
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.281 (4.60)
Highest Score (Z-score): 32.2402 (4.34)
Lowest Score (Z-score): -8.01355 (-4.41)
Finding symmetry equivalents...
Done
1048 unique interpolated peaks in FTF
Storing points...
Done
1048 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.616 0.877 0.059 32.3733 4.37
2 0.614 0.876 0.059 32.3400 4.36
3 0.073 0.889 0.687 31.9204 4.27
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.373317
2 32.340030
3 31.920438
4 31.405986
5 31.391632
6 31.275128
7 31.269630
8 30.799525
9 30.638308
10 29.717574
11 29.404263
12 29.396420
13 28.797262
14 28.791413
15 28.791280
16 28.678681
17 28.536432
18 28.315564
19 27.838716
20 27.727393
21 27.573787
22 27.556729
23 27.435508
24 27.405752
25 27.367391
26 27.316122
27 27.315185
28 27.293518
29 27.248787
30 27.238146
31 27.181657
32 26.835960
33 26.809813
34 26.770160
35 26.745295
36 26.623405
37 26.591646
38 26.589090
39 26.585240
40 26.533934
41 26.500282
42 26.485010
43 26.476268
44 26.463828
45 26.458553
46 26.455618
47 26.414822
48 26.406909
49 26.367486
50 26.342276
51 26.329918
52 26.329504
53 26.314856
54 26.280737
55 26.218547
56 26.218397
57 26.139863
58 26.130816
59 26.056712
60 25.983369
61 25.941431
62 25.937118
63 25.919905
64 25.900012
65 25.889303
66 25.871336
67 25.846637
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 32 TRIAL #7 of 11
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 32 TRIAL #7 of 11
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 38 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 3 0.073 0.889 0.687 +23.59 4.27 0 1 31.92/ 31.92
2 4 0.590 0.526 0.990 +22.71 4.16 12 2 31.41/ 31.41
3 1 0.616 0.877 0.059 +22.47 4.37 14 3 32.37/ 32.37
#SITES = 38: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.585276 1
2 22.710503 2
3 22.470149 3
$$
SET #28 of 32 TRIAL #8 of 11
----------------------------
Search Euler = 272.3 113.4 140.5, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.29974
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1818
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9413 (4.80)
Highest Score (Z-score): 32.3766 (4.26)
Lowest Score (Z-score): -9.20831 (-4.41)
Finding symmetry equivalents...
Done
986 unique interpolated peaks in FTF
Storing points...
Done
986 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.015 0.083 0.024 32.4580 4.28
2 0.564 0.368 0.981 32.2437 4.23
3 0.565 0.368 0.981 32.1869 4.22
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.457970
2 32.243748
3 32.186937
4 32.091489
5 31.990983
6 30.032139
7 30.027729
8 29.977000
9 29.948201
10 29.948167
11 29.855791
12 29.798951
13 29.764497
14 29.497368
15 29.342293
16 29.119276
17 29.022109
18 28.994472
19 28.720027
20 28.709108
21 28.583038
22 28.538551
23 28.514222
24 28.343025
25 28.107028
26 28.015847
27 28.009867
28 27.958188
29 27.957370
30 27.927569
31 27.892235
32 27.734084
33 27.723923
34 27.691191
35 27.671305
36 27.475666
37 27.449356
38 27.428811
39 27.422372
40 27.422331
41 27.090497
42 27.022333
43 27.008765
44 26.915106
45 26.886896
46 26.885250
47 26.868171
48 26.838711
49 26.791645
50 26.777174
51 26.768816
52 26.757432
53 26.736148
54 26.695611
55 26.685521
56 26.568099
57 26.566105
58 26.547386
59 26.436323
60 26.423400
61 26.412147
62 26.372902
63 26.363796
64 26.233959
65 26.200689
66 26.143973
67 26.125322
68 26.094795
69 26.018474
70 25.955009
71 25.912092
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 32 TRIAL #8 of 11
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 32 TRIAL #8 of 11
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 5 0.003 0.082 0.017 +22.46 4.18 0 2 31.99/ 32.46
2 4 0.526 0.833 0.959 +22.38 4.20 8 1 32.09/ 32.09
3 3 0.565 0.368 0.981 +22.21 4.22 10 2 32.19/ 32.24
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.461542 2
2 22.384731 1
3 22.205224 2
$$
SET #28 of 32 TRIAL #9 of 11
----------------------------
Search Euler = 275.8 81.8 135.6, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.29974
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.2532
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1304 (4.55)
Highest Score (Z-score): 31.2744 (4.21)
Lowest Score (Z-score): -7.80121 (-4.38)
Finding symmetry equivalents...
Done
1019 unique interpolated peaks in FTF
Storing points...
Done
1019 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 76 sites over 67.5% of top
76 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.235 0.891 0.513 31.3348 4.22
2 0.234 0.890 0.513 31.2978 4.21
3 0.601 0.456 0.897 30.3261 4.00
#SITES = 76: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.334784
2 31.297761
3 30.326061
4 29.971948
5 29.952349
6 29.480117
7 29.470436
8 29.106521
9 29.054373
10 29.046305
11 29.013868
12 28.748010
13 28.440889
14 28.426794
15 28.422166
16 28.383127
17 28.284350
18 28.180203
19 27.998411
20 27.916610
21 27.893182
22 27.601800
23 27.480037
24 27.477587
25 27.436598
26 27.423833
27 27.316380
28 27.303676
29 27.297571
30 26.953646
31 26.945794
32 26.944363
33 26.944260
34 26.862093
35 26.703060
36 26.680415
37 26.629619
38 26.477678
39 26.350017
40 26.296652
41 26.250962
42 26.219315
43 26.154741
44 26.115126
45 26.061273
46 25.985179
47 25.979283
48 25.949349
49 25.938407
50 25.932171
51 25.826602
52 25.819821
53 25.817108
54 25.808554
55 25.805303
56 25.764155
57 25.763955
58 25.751700
59 25.745185
60 25.744630
61 25.739611
62 25.716638
63 25.661152
64 25.613020
65 25.536313
66 25.530247
67 25.427018
68 25.407958
69 25.383567
70 25.360572
71 25.357373
72 25.342736
73 25.264887
74 25.213005
75 25.199599
76 25.102617
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 32 TRIAL #9 of 11
0% 100%
|==| DONE
Top 76 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 32 TRIAL #9 of 11
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 40 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.235 0.891 0.513 +22.33 4.22 0 2 31.33/ 31.33
2 3 0.601 0.456 0.897 +20.77 4.00 12 1 30.33/ 30.33
3 12 0.977 0.490 0.252 +20.33 3.65 8 1 28.75/ 28.75
#SITES = 40: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.328242 2
2 20.772992 1
3 20.331078 1
$$
SET #28 of 32 TRIAL #10 of 11
-----------------------------
Search Euler = 276.4 74.1 138.1, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.29974
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.1582
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.7241 (4.60)
Highest Score (Z-score): 30.9848 (4.18)
Lowest Score (Z-score): -8.85467 (-4.47)
Finding symmetry equivalents...
Done
1102 unique interpolated peaks in FTF
Storing points...
Done
1102 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 71 sites over 67.5% of top
71 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.065 0.427 0.996 31.1541 4.22
2 0.063 0.426 0.995 31.1407 4.22
3 0.051 0.420 0.989 30.6780 4.12
#SITES = 71: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.154070
2 31.140700
3 30.677987
4 29.831413
5 29.828293
6 29.656822
7 29.639352
8 29.116439
9 28.913668
10 28.906387
11 28.873289
12 28.871626
13 28.621615
14 28.307161
15 28.254998
16 28.054549
17 28.001509
18 27.709526
19 27.671353
20 27.600657
21 27.597698
22 27.567516
23 27.556850
24 27.495046
25 27.405131
26 27.378068
27 27.373283
28 27.338075
29 27.166043
30 27.156182
31 27.051627
32 27.020932
33 27.013905
34 26.977024
35 26.975195
36 26.929487
37 26.924037
38 26.919610
39 26.919287
40 26.806072
41 26.755740
42 26.741065
43 26.737316
44 26.723454
45 26.716249
46 26.568163
47 26.534385
48 26.395427
49 26.366897
50 26.285359
51 26.123737
52 26.084507
53 26.026443
54 26.025734
55 25.996775
56 25.995340
57 25.818989
58 25.814224
59 25.801463
60 25.596234
61 25.586695
62 25.294092
63 25.283256
64 25.281559
65 25.199614
66 25.025807
67 24.970331
68 24.932555
69 24.929906
70 24.894519
71 24.843928
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 32 TRIAL #10 of 11
0% 100%
|==| DONE
Top 71 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 32 TRIAL #10 of 11
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 41 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.063 0.426 0.995 +22.09 4.22 0 3 31.14/ 31.15
2 4 0.108 0.295 0.867 +21.23 3.93 4 1 29.83/ 29.83
3 5 0.585 0.463 0.899 +20.92 3.93 11 1 29.83/ 29.83
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.085134 3
2 21.228144 1
3 20.919273 1
$$
SET #28 of 32 TRIAL #11 of 11
-----------------------------
Search Euler = 280.4 97.0 146.9, Ensemble = autoMR
ANNOTATION: RFZ=2.8 TFZ=* PAK=0 LLG=5
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 82.5 50.8 317.8 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 5.29974
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.6478
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.063 (4.67)
Highest Score (Z-score): 31.614 (4.40)
Lowest Score (Z-score): -8.74631 (-4.24)
Finding symmetry equivalents...
Done
975 unique interpolated peaks in FTF
Storing points...
Done
975 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 45 sites over 67.5% of top
45 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.585 0.422 0.992 31.6419 4.40
2 0.586 0.422 0.992 31.6265 4.40
3 0.248 0.885 0.504 31.3170 4.33
#SITES = 45: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.641861
2 31.626509
3 31.317032
4 31.279013
5 29.561610
6 29.468113
7 28.914144
8 28.869809
9 28.350973
10 28.331615
11 28.120885
12 27.908332
13 27.600806
14 27.233272
15 27.229375
16 27.215811
17 27.157496
18 27.097592
19 26.903190
20 26.813647
21 26.618400
22 26.558274
23 26.520016
24 26.427642
25 26.313017
26 26.268750
27 26.227898
28 26.199430
29 26.187511
30 26.185725
31 26.145165
32 26.009601
33 25.901228
34 25.882177
35 25.756762
36 25.641845
37 25.636193
38 25.614194
39 25.472922
40 25.387232
41 25.378732
42 25.198112
43 25.175740
44 25.061375
45 25.030229
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #28 of 32 TRIAL #11 of 11
0% 100%
|==| DONE
Top 45 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #28 of 32 TRIAL #11 of 11
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 27 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.585 0.422 0.992 +22.02 4.40 0 2 31.64/ 31.64
2 4 0.247 0.887 0.505 +21.79 4.33 14 2 31.28/ 31.32
3 10 0.845 0.493 0.906 +20.27 3.70 6 1 28.33/ 28.33
#SITES = 27: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.022647 2
2 21.793926 2
3 20.268036 1
$$
------------------------------
TRANSLATION FUNCTION #29 OF 32
------------------------------
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=4
Set #29: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 318.8 16.7 267.3 FRAC 0.00 0.00 0.00 BFAC 0.00
This TF set has 5 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
2 90.9 107.3 140.7 autoMR
3 274.2 74.3 315.1 autoMR
4 269.9 71.6 319.6 autoMR
5 92.7 113.1 132.4 autoMR
SET #29 of 32 TRIAL #1 of 5
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=4
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 318.8 16.7 267.3 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 4.25583
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4967
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 14.4682 (4.47)
Highest Score (Z-score): 35.0816 (4.61)
Lowest Score (Z-score): -4.09293 (-4.15)
Finding symmetry equivalents...
Done
944 unique interpolated peaks in FTF
Storing points...
Done
944 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 41 sites over 67.5% of top
41 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.628 0.326 0.914 35.1448 4.63
2 0.762 0.923 0.023 34.7127 4.53
3 0.395 0.833 0.929 33.9134 4.35
#SITES = 41: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 35.144850
2 34.712720
3 33.913361
4 33.876729
5 33.413721
6 33.242988
7 32.812017
8 32.754573
9 31.706785
10 31.699963
11 30.731960
12 30.727527
13 30.439157
14 30.409627
15 30.319116
16 30.165967
17 30.155830
18 30.111303
19 30.108898
20 29.879669
21 29.871601
22 29.860098
23 29.781341
24 29.775181
25 29.657001
26 29.649506
27 29.640177
28 29.424170
29 29.407677
30 29.403825
31 29.399700
32 29.396978
33 29.062544
34 29.052636
35 29.042092
36 29.032036
37 28.896090
38 28.792288
39 28.681370
40 28.641880
41 28.638578
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #29 of 32 TRIAL #1 of 5
0% 100%
|==| DONE
Top 41 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #29 of 32 TRIAL #1 of 5
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 24 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.628 0.326 0.914 +26.45 4.63 0 1 35.14/ 35.14
2 3 0.395 0.833 0.929 +25.43 4.35 9 3 33.91/ 33.91
3 2 0.762 0.923 0.023 +25.08 4.53 11 1 34.71/ 34.71
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.447053 1
2 25.432277 3
3 25.082100 1
$$
SET #29 of 32 TRIAL #2 of 5
---------------------------
Search Euler = 90.9 107.3 140.7, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=4
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 318.8 16.7 267.3 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 4.25583
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.4628
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.6511 (4.41)
Highest Score (Z-score): 34.6635 (4.77)
Lowest Score (Z-score): -3.46518 (-3.89)
Finding symmetry equivalents...
Done
867 unique interpolated peaks in FTF
Storing points...
Done
867 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 35 sites over 67.5% of top
35 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.625 0.332 0.916 34.8231 4.81
2 0.624 0.331 0.916 34.8201 4.81
3 0.935 0.213 0.673 31.5252 4.06
#SITES = 35: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.823103
2 34.820114
3 31.525171
4 31.522974
5 31.507016
6 31.481938
7 31.479931
8 31.182336
9 31.155148
10 31.008791
11 30.843506
12 30.783594
13 30.645401
14 30.574633
15 30.572668
16 30.558458
17 30.524201
18 30.476565
19 30.378254
20 30.269001
21 29.977142
22 29.674346
23 29.552074
24 29.321632
25 29.302590
26 29.278123
27 29.105136
28 28.974902
29 28.739711
30 28.490524
31 28.480145
32 28.396429
33 28.379948
34 28.177922
35 27.950099
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #29 of 32 TRIAL #2 of 5
0% 100%
|==| DONE
Top 35 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #29 of 32 TRIAL #2 of 5
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 18 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.625 0.332 0.916 +26.17 4.81 0 2 34.82/ 34.82
2 6 0.390 0.823 0.928 +23.14 4.05 9 6 31.48/ 31.51
3 4 0.933 0.211 0.673 +22.76 4.06 10 2 31.52/ 31.53
#SITES = 18: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 26.168807 2
2 23.143168 6
3 22.764065 2
$$
SET #29 of 32 TRIAL #3 of 5
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=4
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 318.8 16.7 267.3 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 4.25583
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.3102
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.5983 (4.43)
Highest Score (Z-score): 32.7474 (4.32)
Lowest Score (Z-score): -4.54924 (-4.10)
Finding symmetry equivalents...
Done
1077 unique interpolated peaks in FTF
Storing points...
Done
1077 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 46 sites over 67.5% of top
46 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.826 0.097 0.561 32.7775 4.33
2 0.321 0.988 0.381 31.2553 3.99
3 0.311 0.043 0.393 30.2518 3.76
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.777473
2 31.255322
3 30.251823
4 30.020175
5 29.652400
6 29.622375
7 29.374979
8 29.252397
9 29.054859
10 29.052438
11 28.659789
12 28.614241
13 28.583948
14 28.522290
15 28.515704
16 28.498157
17 28.497933
18 28.483422
19 28.468000
20 28.447041
21 28.074181
22 27.963116
23 27.961160
24 27.757873
25 27.610427
26 27.598920
27 27.592151
28 27.295238
29 27.280850
30 27.267260
31 27.250111
32 27.151306
33 27.007592
34 26.972228
35 26.870595
36 26.826283
37 26.760829
38 26.750324
39 26.742589
40 26.732744
41 26.704027
42 26.632281
43 26.620726
44 26.609947
45 26.605200
46 26.555445
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #29 of 32 TRIAL #3 of 5
0% 100%
|==| DONE
Top 46 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #29 of 32 TRIAL #3 of 5
0% 100%
|====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 30 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.826 0.097 0.561 +23.73 4.33 0 1 32.78/ 32.78
2 2 0.321 0.988 0.381 +21.92 3.99 10 1 31.26/ 31.26
3 3 0.311 0.043 0.393 +21.60 3.76 11 1 30.25/ 30.25
#SITES = 30: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.726393 1
2 21.920157 1
3 21.603912 1
$$
SET #29 of 32 TRIAL #4 of 5
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=4
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 318.8 16.7 267.3 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 4.25583
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.5267
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.7299 (4.47)
Highest Score (Z-score): 31.4811 (4.19)
Lowest Score (Z-score): -9.02982 (-4.86)
Finding symmetry equivalents...
Done
1039 unique interpolated peaks in FTF
Storing points...
Done
1039 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 60 sites over 67.5% of top
60 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.029 0.969 0.375 31.5757 4.21
2 0.360 0.848 0.050 31.3002 4.15
3 0.325 0.990 0.382 30.9022 4.06
#SITES = 60: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.575658
2 31.300171
3 30.902166
4 30.769150
5 30.766443
6 30.109140
7 29.666721
8 28.643914
9 28.629001
10 28.264685
11 28.056561
12 28.012129
13 27.984162
14 27.912402
15 27.787968
16 27.764772
17 27.688131
18 27.644979
19 27.629543
20 27.608591
21 27.588559
22 27.572737
23 27.565536
24 27.418618
25 27.328067
26 27.286513
27 27.239689
28 26.969990
29 26.897301
30 26.865612
31 26.821389
32 26.752255
33 26.658207
34 26.590956
35 26.558166
36 26.555251
37 26.553108
38 26.516472
39 26.327267
40 26.189246
41 26.153825
42 26.069578
43 26.068147
44 26.032588
45 25.994100
46 25.972996
47 25.891768
48 25.802498
49 25.719536
50 25.688042
51 25.683997
52 25.660753
53 25.653704
54 25.653178
55 25.652721
56 25.634438
57 25.542200
58 25.535650
59 25.535327
60 25.456386
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #29 of 32 TRIAL #4 of 5
0% 100%
|==| DONE
Top 60 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #29 of 32 TRIAL #4 of 5
0% 100%
|=====| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.360 0.848 0.050 +23.02 4.15 0 1 31.30/ 31.30
2 1 0.029 0.969 0.375 +22.87 4.21 12 1 31.58/ 31.58
3 3 0.325 0.990 0.382 +21.74 4.06 9 1 30.90/ 30.90
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.019483 1
2 22.866904 1
3 21.741952 1
$$
SET #29 of 32 TRIAL #5 of 5
---------------------------
Search Euler = 92.7 113.1 132.4, Ensemble = autoMR
ANNOTATION: RFZ=2.7 TFZ=* PAK=0 LLG=4
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 318.8 16.7 267.3 FRAC 0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 4.25583
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.8643
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8638 (4.50)
Highest Score (Z-score): 34.256 (4.97)
Lowest Score (Z-score): -6.34086 (-4.04)
Finding symmetry equivalents...
Done
992 unique interpolated peaks in FTF
Storing points...
Done
992 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 24 sites over 67.5% of top
24 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.758 0.923 0.019 34.4956 5.02
2 0.393 0.829 0.924 31.9468 4.46
3 0.677 0.908 0.812 31.2679 4.31
#SITES = 24: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 34.495609
2 31.946793
3 31.267916
4 31.246537
5 30.920870
6 30.907873
7 30.622437
8 30.602029
9 30.589644
10 30.420264
11 30.368789
12 30.286769
13 29.842350
14 29.496090
15 29.065040
16 28.746109
17 28.732694
18 28.694951
19 28.669339
20 28.143300
21 28.074896
22 28.068961
23 28.058028
24 27.624723
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #29 of 32 TRIAL #5 of 5
0% 100%
|==| DONE
Top 24 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #29 of 32 TRIAL #5 of 5
0% 100%
|===| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 11 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.758 0.923 0.019 +24.85 5.02 0 1 34.50/ 34.50
2 2 0.393 0.829 0.924 +23.49 4.46 7 1 31.95/ 31.95
3 5 0.916 0.740 0.244 +22.75 4.23 9 3 30.92/ 30.92
#SITES = 11: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 24.851091 1
2 23.491619 1
3 22.753772 3
$$
------------------------------
TRANSLATION FUNCTION #30 OF 32
------------------------------
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Set #30: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 156.4 142.9 232.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 91.9 110.2 136.6 autoMR
SET #30 of 32 TRIAL #1 of 1
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 156.4 142.9 232.9 FRAC -0.00 -0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 4.03514
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 27.5196
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.8371 (4.84)
Highest Score (Z-score): 31.8142 (4.13)
Lowest Score (Z-score): -7.74632 (-4.05)
Finding symmetry equivalents...
Done
976 unique interpolated peaks in FTF
Storing points...
Done
976 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 85 sites over 67.5% of top
85 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.293 0.081 0.511 32.0286 4.17
2 0.292 0.080 0.511 32.0269 4.17
3 0.017 0.269 0.007 31.2032 4.00
#SITES = 85: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.028614
2 32.026875
3 31.203249
4 31.089460
5 30.473687
6 30.383684
7 30.009775
8 30.008237
9 29.955497
10 29.942960
11 29.832364
12 29.608671
13 29.488409
14 29.453617
15 29.378205
16 28.955583
17 28.903299
18 28.822827
19 28.781797
20 28.748130
21 28.225789
22 27.947938
23 27.923442
24 27.912384
25 27.855188
26 27.581880
27 27.503355
28 27.302081
29 27.219621
30 27.128019
31 27.089738
32 27.082252
33 27.055093
34 27.024218
35 26.985982
36 26.971218
37 26.958046
38 26.952515
39 26.948264
40 26.944415
41 26.762320
42 26.736242
43 26.620739
44 26.599570
45 26.584093
46 26.575966
47 26.550953
48 26.443382
49 26.438237
50 26.437549
51 26.428399
52 26.405467
53 26.370231
54 26.357992
55 26.353841
56 26.333560
57 26.206513
58 26.175606
59 26.101742
60 26.064079
61 26.063033
62 26.060227
63 26.039928
64 25.989146
65 25.963601
66 25.960134
67 25.955261
68 25.950948
69 25.935889
70 25.901247
71 25.896508
72 25.874128
73 25.872327
74 25.758421
75 25.723611
76 25.708468
77 25.695903
78 25.686663
79 25.680655
80 25.679663
81 25.671122
82 25.633015
83 25.615712
84 25.615421
85 25.556465
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #30 of 32 TRIAL #1 of 1
0% 100%
|==| DONE
Top 85 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #30 of 32 TRIAL #1 of 1
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 39 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.292 0.080 0.511 +23.31 4.17 0 3 32.03/ 32.03
2 3 0.017 0.269 0.007 +21.78 4.00 16 1 31.20/ 31.20
3 9 0.069 0.743 0.764 +21.66 3.75 11 4 29.96/ 29.96
#SITES = 39: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.308061 3
2 21.778767 1
3 21.655815 4
$$
------------------------------
TRANSLATION FUNCTION #31 OF 32
------------------------------
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Set #31: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.5 87.0 16.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
This TF set has 4 trial orientations
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 274.2 74.3 315.1 autoMR
2 91.9 110.2 136.6 autoMR
3 269.9 71.6 319.6 autoMR
4 94.8 110.2 145.0 autoMR
SET #31 of 32 TRIAL #1 of 4
---------------------------
Search Euler = 274.2 74.3 315.1, Ensemble = autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.5 87.0 16.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 4.25841
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.6298
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 13.2706 (4.60)
Highest Score (Z-score): 32.0665 (4.09)
Lowest Score (Z-score): -5.69944 (-4.12)
Finding symmetry equivalents...
Done
946 unique interpolated peaks in FTF
Storing points...
Done
946 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 77 sites over 67.5% of top
77 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.740 0.648 0.543 32.1716 4.11
2 0.347 0.172 0.055 31.1476 3.89
3 0.348 0.173 0.055 31.1394 3.89
#SITES = 77: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 32.171623
2 31.147638
3 31.139422
4 31.103540
5 31.100465
6 30.928424
7 30.650959
8 30.632620
9 30.586689
10 30.585890
11 30.319937
12 30.292596
13 29.735628
14 29.734070
15 29.481699
16 29.373681
17 29.324618
18 28.697708
19 28.581157
20 28.572602
21 28.513815
22 28.279293
23 28.263326
24 28.229399
25 28.184541
26 28.178858
27 28.176862
28 28.175382
29 28.065668
30 27.972136
31 27.968270
32 27.954140
33 27.901655
34 27.893527
35 27.784856
36 27.756906
37 27.454018
38 27.421433
39 27.360665
40 27.333284
41 27.321896
42 27.308849
43 27.300426
44 27.194217
45 27.141355
46 27.138769
47 27.118263
48 27.098368
49 26.964220
50 26.950404
51 26.875548
52 26.801693
53 26.801284
54 26.797005
55 26.763014
56 26.749411
57 26.690289
58 26.683413
59 26.665532
60 26.662445
61 26.657255
62 26.656756
63 26.646784
64 26.643151
65 26.391426
66 26.382686
67 26.364249
68 26.322315
69 26.312452
70 26.295227
71 26.278057
72 26.228271
73 26.221539
74 26.162359
75 26.073272
76 26.072357
77 26.067845
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #31 of 32 TRIAL #1 of 4
0% 100%
|==| DONE
Top 77 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #31 of 32 TRIAL #1 of 4
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 48 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 14 0.390 0.488 0.966 +22.00 3.58 0 2 29.73/ 29.74
2 10 0.712 0.227 0.447 +21.99 3.76 16 2 30.59/ 30.59
3 1 0.740 0.648 0.543 +21.76 4.11 14 1 32.17/ 32.17
#SITES = 48: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.003963 2
2 21.994150 2
3 21.759606 1
$$
SET #31 of 32 TRIAL #2 of 4
---------------------------
Search Euler = 91.9 110.2 136.6, Ensemble = autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.5 87.0 16.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 4.25841
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.9074
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.1966 (4.79)
Highest Score (Z-score): 31.8477 (4.10)
Lowest Score (Z-score): -7.13102 (-4.04)
Finding symmetry equivalents...
Done
941 unique interpolated peaks in FTF
Storing points...
Done
941 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 81 sites over 67.5% of top
81 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.454 0.178 0.107 31.8744 4.11
2 0.855 0.091 0.054 31.5551 4.04
3 0.855 0.090 0.054 31.5242 4.04
#SITES = 81: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.874398
2 31.555144
3 31.524197
4 31.151163
5 31.127568
6 30.446663
7 30.411759
8 29.857241
9 29.839791
10 29.501710
11 29.486847
12 29.166679
13 29.129503
14 29.076370
15 29.068585
16 29.010324
17 28.891016
18 28.824523
19 28.723478
20 28.706395
21 28.677921
22 28.538686
23 28.517826
24 28.423822
25 28.382730
26 28.209927
27 28.208511
28 28.105968
29 28.088245
30 28.064241
31 28.032865
32 27.993420
33 27.797888
34 27.789783
35 27.513544
36 27.509241
37 27.455834
38 27.304284
39 27.293822
40 27.244894
41 27.101688
42 27.078423
43 27.068641
44 27.027696
45 26.857667
46 26.804534
47 26.797242
48 26.783006
49 26.591133
50 26.555420
51 26.456205
52 26.410147
53 26.409655
54 26.403985
55 26.381102
56 26.231322
57 26.199226
58 26.054435
59 26.029886
60 26.013894
61 26.000819
62 25.939747
63 25.933620
64 25.924741
65 25.910391
66 25.782416
67 25.779741
68 25.751381
69 25.744291
70 25.743058
71 25.729580
72 25.719265
73 25.710799
74 25.685298
75 25.672612
76 25.659658
77 25.605703
78 25.597669
79 25.574792
80 25.525326
81 25.523300
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #31 of 32 TRIAL #2 of 4
0% 100%
|==| DONE
Top 81 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #31 of 32 TRIAL #2 of 4
0% 100%
|=======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 46 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.454 0.178 0.107 +23.09 4.11 0 1 31.87/ 31.87
2 3 0.855 0.090 0.054 +22.14 4.04 10 2 31.52/ 31.56
3 7 0.541 0.398 0.900 +22.14 3.80 8 2 30.41/ 30.45
#SITES = 46: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.088925 1
2 22.136313 2
3 22.135255 2
$$
SET #31 of 32 TRIAL #3 of 4
---------------------------
Search Euler = 269.9 71.6 319.6, Ensemble = autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.5 87.0 16.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 4.25841
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.846
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 12.3058 (4.68)
Highest Score (Z-score): 31.565 (4.11)
Lowest Score (Z-score): -7.73838 (-4.28)
Finding symmetry equivalents...
Done
844 unique interpolated peaks in FTF
Storing points...
Done
844 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 78 sites over 67.5% of top
78 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.936 0.833 0.698 31.7706 4.16
2 0.936 0.833 0.698 31.7629 4.15
3 0.742 0.640 0.540 30.7767 3.94
#SITES = 78: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.770618
2 31.762946
3 30.776725
4 30.721396
5 30.698337
6 30.030867
7 30.025436
8 29.523559
9 29.514136
10 29.106084
11 29.097403
12 28.812161
13 28.736897
14 28.715800
15 28.539198
16 28.369460
17 28.355909
18 28.288461
19 28.283447
20 28.245828
21 28.225930
22 28.220640
23 28.161493
24 27.750954
25 27.737686
26 27.660162
27 27.562815
28 27.437688
29 27.311829
30 27.299844
31 27.291262
32 27.230566
33 27.201132
34 27.042700
35 26.959500
36 26.851148
37 26.826265
38 26.783653
39 26.768596
40 26.741088
41 26.732668
42 26.732285
43 26.729653
44 26.722776
45 26.704442
46 26.692779
47 26.679020
48 26.593356
49 26.562041
50 26.469301
51 26.398023
52 26.386519
53 26.367566
54 26.269536
55 26.172990
56 26.065182
57 25.918216
58 25.907968
59 25.881094
60 25.867253
61 25.853134
62 25.839522
63 25.835268
64 25.822945
65 25.819309
66 25.747495
67 25.672281
68 25.611178
69 25.604088
70 25.602959
71 25.592888
72 25.588198
73 25.581853
74 25.578278
75 25.546871
76 25.525442
77 25.511394
78 25.451925
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #31 of 32 TRIAL #3 of 4
0% 100%
|==| DONE
Top 78 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #31 of 32 TRIAL #3 of 4
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 43 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.936 0.833 0.698 +22.39 4.15 0 2 31.76/ 31.77
2 5 0.795 0.157 0.556 +21.45 3.93 10 2 30.70/ 30.72
3 15 0.388 0.485 0.966 +20.85 3.47 12 1 28.54/ 28.54
#SITES = 43: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 22.393298 2
2 21.450718 2
3 20.850670 1
$$
SET #31 of 32 TRIAL #4 of 4
---------------------------
Search Euler = 94.8 110.2 145.0, Ensemble = autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 42.5 87.0 16.9 FRAC 0.00 0.00 -0.00 BFAC 0.00
The LL gain with fixed solutions only is 4.25841
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 26.7913
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.2237 (4.75)
Highest Score (Z-score): 29.8118 (3.92)
Lowest Score (Z-score): -7.52388 (-3.95)
Finding symmetry equivalents...
Done
880 unique interpolated peaks in FTF
Storing points...
Done
880 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 80 sites over 67.5% of top
80 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.270 0.549 0.984 29.9232 3.94
2 0.328 0.809 0.992 29.7412 3.90
3 0.329 0.810 0.992 29.7376 3.90
#SITES = 80: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 29.923178
2 29.741216
3 29.737594
4 29.454551
5 29.425492
6 29.369432
7 29.177666
8 28.969945
9 28.837281
10 28.619110
11 28.605143
12 28.521092
13 27.926111
14 27.567274
15 27.165983
16 26.966075
17 26.959725
18 26.813103
19 26.790465
20 26.761587
21 26.761443
22 26.749086
23 26.742823
24 26.593241
25 26.470078
26 26.469887
27 26.285702
28 26.271745
29 26.262546
30 26.236345
31 26.234741
32 26.217383
33 26.029449
34 26.005913
35 25.909121
36 25.903682
37 25.864932
38 25.782042
39 25.770201
40 25.709246
41 25.664397
42 25.602651
43 25.592426
44 25.592166
45 25.580486
46 25.553628
47 25.539617
48 25.435953
49 25.346333
50 25.257117
51 25.231163
52 25.199500
53 25.183337
54 25.104999
55 25.070911
56 25.040392
57 24.812467
58 24.800410
59 24.726438
60 24.700332
61 24.640623
62 24.522964
63 24.469690
64 24.431004
65 24.421807
66 24.394232
67 24.283891
68 24.102694
69 24.068361
70 24.065762
71 24.063850
72 24.061806
73 24.055836
74 24.031120
75 23.936663
76 23.917078
77 23.912431
78 23.906553
79 23.876737
80 23.857167
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #31 of 32 TRIAL #4 of 4
0% 100%
|==| DONE
Top 80 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #31 of 32 TRIAL #4 of 4
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 53 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 1 0.270 0.549 0.984 +21.53 3.94 0 1 29.92/ 29.92
2 7 0.908 0.188 0.130 +20.81 3.78 10 1 29.18/ 29.18
3 8 0.462 0.162 0.112 +20.46 3.74 11 1 28.97/ 28.97
#SITES = 53: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 21.528386 1
2 20.808054 1
3 20.464119 1
$$
------------------------------
TRANSLATION FUNCTION #32 OF 32
------------------------------
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Set #32: Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.3 123.7 21.1 FRAC -0.00 0.00 0.00 BFAC 0.00
This set has one trial orientation
#TRIAL Euler1 Euler2 Euler3 Ensemble
1 100.4 66.8 131.8 autoMR
SET #32 of 32 TRIAL #1 of 1
---------------------------
Search Euler = 100.4 66.8 131.8, Ensemble = autoMR
ANNOTATION: RFZ=2.6 TFZ=* PAK=0 LLG=4
Known MR solutions
SOLU SPAC P 1
SOLU 6DIM ENSE autoMR EULER 196.3 123.7 21.1 FRAC -0.00 0.00 0.00 BFAC 0.00
The LL gain with fixed solutions only is 3.91162
grid target: 96 96 120
grid points: 1105920
use_space_group_symmetry: false
use_normalizer_k2l: false
use_seminvariants: false
Using Fpart
Doing FFT...
Translation-independent constant to add to FFT result: 25.9452
Done
Mean and Standard Deviation (fast search)
-----------------------------------------
Mean Score (Sigma): 11.9522 (4.46)
Highest Score (Z-score): 31.5792 (4.40)
Lowest Score (Z-score): -8.02879 (-4.48)
Finding symmetry equivalents...
Done
1154 unique interpolated peaks in FTF
Storing points...
Done
1154 points stored
Converting to fractional coordinates...
Done
Top Peaks Without Clustering
----------------------------
# Rank of the peak
FSS Fast Search Score
Z-Score Number of standard deviations of FSS above the mean
Select peaks over 67.5% of top (i.e. 0.675*(top-mean)+mean)
There were 67 sites over 67.5% of top
67 peaks selected
The sites over 67.5% are:
# Frac X Frac Y Frac Z FSS Z-score
1 0.247 0.639 0.970 31.7245 4.43
2 0.246 0.638 0.969 31.7023 4.43
3 0.118 0.835 0.113 30.9313 4.26
#SITES = 67: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top raw peaks :
$GRAPHS :Graph1 raw:AUTO:1,2:
$$
Peak_number Score $$ loggraph $$
1 31.724507
2 31.702262
3 30.931311
4 30.926811
5 30.895876
6 30.789498
7 30.780452
8 30.118066
9 29.795740
10 28.620032
11 28.585024
12 28.297311
13 28.256204
14 28.191487
15 28.162493
16 27.964691
17 27.944367
18 27.796089
19 27.690168
20 27.647592
21 27.579739
22 27.534018
23 27.313250
24 27.305662
25 27.300275
26 27.257512
27 27.253760
28 27.011657
29 26.992632
30 26.922471
31 26.878488
32 26.858467
33 26.857016
34 26.812191
35 26.805165
36 26.782248
37 26.717117
38 26.684229
39 26.562272
40 26.556102
41 26.554476
42 26.540977
43 26.514963
44 26.462914
45 26.451788
46 26.364510
47 26.300440
48 26.266316
49 26.223215
50 26.106555
51 26.064773
52 26.014914
53 25.971381
54 25.813108
55 25.762153
56 25.728799
57 25.695298
58 25.691414
59 25.678342
60 25.657669
61 25.624245
62 25.584819
63 25.575851
64 25.575109
65 25.423956
66 25.373468
67 25.360735
$$
Scoring 1 randomly sampled translations
Spreading calculation onto 16 threads.
Generating Statistics for TF SET #32 of 32 TRIAL #1 of 1
0% 100%
|==| DONE
Top 67 translations before clustering will be rescored
Spreading calculation onto 16 threads.
Calculating Likelihood for TF SET #32 of 32 TRIAL #1 of 1
0% 100%
|======| DONE
Top Peaks With Clustering
-------------------------
# Rank of the peak after rescoring search points
(#) Rank of the peak before rescoring search points
LLG Log-Likelihood Gain
Z-Score Number of standard deviations of LLG above the mean
FSS Fast Search Score
Clustering...
Done
Select all peaks
There were 37 peaks
# (#) Frac X Frac Y Frac Z LLG Z-score Split #Group raw/top
1 2 0.246 0.638 0.969 +23.72 4.43 0 2 31.70/ 31.72
2 5 0.452 0.974 0.711 +22.90 4.25 11 2 30.90/ 30.93
3 3 0.118 0.835 0.113 +22.81 4.26 7 1 30.93/ 30.93
#SITES = 37: OUTPUT TRUNCATED TO 3 SITES
$TABLE : Top clustered peaks rescored:
$GRAPHS :Graph1 clustered rescored:AUTO:1,2:
:Graph2 number:AUTO:1,3: $$
Peak_number Score Number_in_Cluster$$ loggraph $$
1 23.716155 2
2 22.895185 2
3 22.807600 1
$$
Translation Function Table
--------------------------
SET ROT Top (Z) Second (Z) Third (Z) Ensemble SpaceGroup
1 1 30.7 4.40 30.0 4.35 29.6 4.24 autoMR P 1
1 2 26.4 3.94 26.2 3.72 26.0 3.46 autoMR P 1
1 3 33.0 5.09 30.6 4.43 30.5 4.56 autoMR P 1
1 4 29.0 4.06 27.9 4.05 27.2 3.86 autoMR P 1
1 5 24.4 3.46 24.4 3.61 24.1 3.57 autoMR P 1
1 6 32.2 5.20 29.1 4.31 28.1 3.91 autoMR P 1
1 7 33.8 5.60 28.9 4.43 27.5 3.96 autoMR P 1
1 8 31.8 4.97 29.7 4.72 27.2 3.96 autoMR P 1
1 9 28.9 4.38 28.2 4.31 27.8 4.21 autoMR P 1
1 10 32.4 5.21 28.1 4.37 25.9 3.69 autoMR P 1
1 11 32.7 5.23 27.7 4.32 27.6 3.99 autoMR P 1
1 12 30.3 4.89 29.6 4.51 27.8 3.99 autoMR P 1
1 13 29.8 4.55 29.2 4.58 28.3 4.30 autoMR P 1
1 14 34.0 5.70 28.3 4.28 26.9 4.16 autoMR P 1
1 15 27.1 4.40 26.3 4.23 26.2 3.63 autoMR P 1
1 16 28.0 4.20 28.0 4.33 26.9 4.16 autoMR P 1
1 17 33.4 5.65 28.5 4.36 25.6 4.04 autoMR P 1
1 18 29.0 4.52 27.4 4.12 27.1 4.13 autoMR P 1
1 19 27.1 3.95 27.1 4.32 26.3 3.95 autoMR P 1
1 20 29.4 4.65 27.9 4.39 25.4 3.72 autoMR P 1
1 21 30.7 4.99 28.1 4.44 27.4 4.31 autoMR P 1
1 22 24.5 3.92 23.6 3.59 23.2 3.57 autoMR P 1
1 23 27.9 4.62 26.5 4.18 26.2 4.01 autoMR P 1
1 24 34.1 5.79 27.3 4.25 26.0 4.15 autoMR P 1
1 25 26.8 3.99 24.7 3.74 24.7 3.66 autoMR P 1
1 26 29.1 5.05 26.2 3.91 25.7 4.02 autoMR P 1
1 27 26.8 4.22 25.6 4.02 24.9 3.76 autoMR P 1
1 28 30.0 4.77 27.6 4.05 26.9 4.28 autoMR P 1
1 29 32.5 5.37 26.5 4.11 26.5 4.41 autoMR P 1
1 30 27.2 4.55 27.1 4.61 26.1 3.98 autoMR P 1
1 31 28.9 4.78 27.3 4.65 25.4 4.00 autoMR P 1
1 32 26.6 4.12 26.2 4.35 26.1 3.98 autoMR P 1
1 33 27.9 4.16 25.9 4.49 24.0 3.84 autoMR P 1
1 34 26.9 4.62 26.1 3.94 25.3 4.07 autoMR P 1
1 35 28.0 4.45 26.6 4.17 24.8 3.99 autoMR P 1
1 36 27.5 4.41 27.4 4.22 26.3 3.88 autoMR P 1
1 37 25.8 3.93 25.3 4.02 24.9 3.80 autoMR P 1
1 38 28.5 4.69 23.8 3.76 23.6 3.60 autoMR P 1
1 39 26.7 4.21 26.3 4.38 25.0 3.93 autoMR P 1
1 40 29.4 5.27 24.8 4.00 24.7 3.87 autoMR P 1
1 41 25.7 3.84 24.0 3.92 23.4 3.86 autoMR P 1
1 42 26.9 4.08 25.0 4.27 24.9 4.08 autoMR P 1
1 43 26.0 3.81 25.1 3.98 24.8 4.09 autoMR P 1
1 44 29.4 4.89 25.7 4.41 25.3 4.07 autoMR P 1
1 45 29.1 5.08 26.7 4.23 25.5 4.04 autoMR P 1
1 46 28.6 4.74 23.9 3.75 23.9 3.64 autoMR P 1
1 47 26.8 4.54 25.0 4.05 24.8 4.05 autoMR P 1
1 48 26.2 4.51 25.7 4.24 25.4 4.07 autoMR P 1
1 49 26.1 4.27 23.3 3.48 22.9 3.57 autoMR P 1
1 50 24.4 3.77 23.8 3.98 23.4 3.89 autoMR P 1
1 51 25.9 4.18 24.2 3.75 24.1 3.88 autoMR P 1
1 52 28.1 4.80 27.4 4.46 27.2 4.64 autoMR P 1
1 53 27.8 4.63 25.3 3.93 25.2 3.97 autoMR P 1
1 54 25.1 4.25 24.2 3.60 23.2 3.77 autoMR P 1
1 55 25.4 3.90 25.4 4.47 23.7 4.10 autoMR P 1
1 56 25.0 4.08 24.7 4.04 24.5 3.90 autoMR P 1
1 57 31.8 5.43 26.3 4.41 26.2 4.36 autoMR P 1
1 58 26.9 4.18 24.1 4.28 23.8 3.81 autoMR P 1
1 59 27.8 4.63 24.7 4.07 24.6 3.65 autoMR P 1
1 60 28.0 5.09 24.1 3.82 23.1 3.58 autoMR P 1
1 61 24.6 3.83 24.6 3.92 23.8 3.78 autoMR P 1
1 62 28.0 4.65 24.1 3.96 24.0 4.00 autoMR P 1
1 63 26.9 4.33 25.0 4.31 22.7 3.93 autoMR P 1
1 64 35.1 6.22 27.2 4.51 26.5 4.38 autoMR P 1
1 65 27.4 4.60 26.5 4.49 25.4 4.49 autoMR P 1
1 66 32.8 5.88 27.5 4.59 26.9 4.57 autoMR P 1
1 67 27.0 4.61 23.4 4.16 23.1 3.76 autoMR P 1
1 68 26.9 4.55 24.5 3.98 22.9 3.65 autoMR P 1
1 69 27.9 4.81 24.6 4.06 24.4 4.07 autoMR P 1
1 70 25.3 4.50 23.5 3.98 23.4 3.75 autoMR P 1
1 71 25.5 4.04 24.6 4.16 24.4 3.88 autoMR P 1
1 72 23.1 3.85 22.6 3.98 22.5 3.48 autoMR P 1
1 73 25.2 4.60 24.5 4.05 24.4 4.30 autoMR P 1
1 74 26.4 4.40 23.8 4.04 23.5 3.85 autoMR P 1
1 75 24.9 4.33 24.6 4.21 24.5 4.46 autoMR P 1
1 76 27.3 5.18 23.3 4.07 23.2 3.88 autoMR P 1
1 77 24.9 4.26 24.3 4.07 23.8 4.02 autoMR P 1
1 78 26.2 4.71 24.5 3.95 22.1 3.56 autoMR P 1
1 79 25.0 4.08 24.7 4.02 24.3 4.11 autoMR P 1
1 80 23.4 3.88 23.3 3.74 23.1 3.96 autoMR P 1
1 81 23.3 3.98 22.0 3.70 22.0 3.45 autoMR P 1
1 82 23.3 4.00 22.8 3.78 21.7 3.64 autoMR P 1
1 83 27.0 4.71 24.0 3.95 23.7 4.09 autoMR P 1
1 84 24.3 4.19 23.4 4.00 23.2 3.85 autoMR P 1
1 85 24.4 4.28 24.2 4.13 23.0 3.71 autoMR P 1
1 86 27.4 5.04 26.4 4.64 23.3 3.90 autoMR P 1
1 87 24.2 4.05 23.2 4.03 22.9 4.13 autoMR P 1
1 88 25.0 4.34 24.0 4.04 23.7 3.97 autoMR P 1
1 89 23.2 3.89 22.9 3.82 22.7 3.68 autoMR P 1
1 90 23.6 4.09 23.0 3.91 22.8 3.81 autoMR P 1
1 91 25.4 4.47 23.3 3.83 22.1 3.85 autoMR P 1
1 92 27.1 4.74 22.6 3.76 22.5 3.83 autoMR P 1
1 93 24.5 4.42 24.4 4.25 24.1 4.10 autoMR P 1
1 94 24.6 4.19 22.5 3.83 22.4 3.81 autoMR P 1
1 95 21.8 3.71 21.3 3.25 21.1 3.91 autoMR P 1
1 96 22.9 3.87 22.3 3.95 21.8 4.04 autoMR P 1
1 97 22.8 3.98 22.2 3.98 21.4 3.66 autoMR P 1
1 98 25.4 4.43 23.9 4.23 23.4 4.38 autoMR P 1
1 99 22.3 3.80 21.7 3.65 20.3 3.41 autoMR P 1
1 100 22.3 4.24 22.0 3.72 21.2 3.90 autoMR P 1
1 101 23.2 4.05 22.8 3.87 22.7 3.90 autoMR P 1
1 102 25.0 4.19 24.7 4.46 23.4 4.04 autoMR P 1
1 103 24.6 4.59 22.5 3.83 22.4 4.06 autoMR P 1
1 104 27.0 4.39 23.1 4.02 23.1 3.89 autoMR P 1
1 105 22.8 3.93 22.5 3.91 22.3 3.91 autoMR P 1
1 106 28.1 5.08 26.4 4.60 25.3 4.55 autoMR P 1
1 107 25.8 4.67 25.5 4.40 25.4 4.43 autoMR P 1
1 108 22.1 3.82 21.9 3.72 21.8 3.90 autoMR P 1
1 109 23.3 4.13 22.4 3.95 22.3 4.01 autoMR P 1
1 110 27.8 5.13 24.1 4.65 23.5 4.13 autoMR P 1
1 111 24.2 4.32 22.0 3.70 22.0 3.79 autoMR P 1
1 112 25.7 4.20 23.0 3.92 21.4 3.71 autoMR P 1
1 113 24.3 4.14 23.3 4.01 22.8 3.82 autoMR P 1
1 114 24.8 4.31 23.8 3.83 22.3 4.03 autoMR P 1
1 115 23.7 4.18 21.8 3.77 21.8 3.81 autoMR P 1
1 116 23.2 4.00 22.6 3.85 22.1 3.88 autoMR P 1
1 117 22.8 4.25 22.0 3.75 21.8 3.83 autoMR P 1
1 118 22.1 3.97 22.0 3.78 21.6 3.54 autoMR P 1
1 119 24.1 4.15 24.0 4.27 23.5 4.05 autoMR P 1
1 120 24.7 4.36 23.5 4.18 21.9 3.84 autoMR P 1
1 121 26.3 4.76 25.8 4.78 24.1 4.36 autoMR P 1
1 122 22.3 4.05 21.4 3.59 20.1 3.64 autoMR P 1
1 123 28.2 5.38 25.6 4.55 22.8 4.21 autoMR P 1
1 124 25.2 4.62 24.1 4.38 22.0 3.74 autoMR P 1
1 125 27.3 5.00 23.0 4.00 21.6 3.65 autoMR P 1
1 126 23.8 4.24 23.1 4.18 21.6 3.87 autoMR P 1
1 127 27.4 5.25 25.0 4.46 22.6 4.18 autoMR P 1
1 128 24.1 4.21 24.0 4.39 23.3 4.49 autoMR P 1
1 129 24.5 4.65 23.7 4.30 23.3 4.24 autoMR P 1
1 130 27.9 5.10 25.1 4.57 24.7 5.00 autoMR P 1
1 131 25.2 4.62 23.2 4.39 22.8 4.13 autoMR P 1
1 132 25.1 4.35 24.7 4.62 23.4 4.28 autoMR P 1
1 133 25.2 4.52 24.5 4.34 24.3 4.37 autoMR P 1
1 134 23.8 4.20 21.6 3.82 20.4 3.57 autoMR P 1
1 135 27.6 5.23 23.7 4.41 22.4 3.98 autoMR P 1
1 136 20.7 3.51 20.5 3.69 19.7 3.61 autoMR P 1
1 137 22.9 4.09 22.9 4.14 22.3 3.93 autoMR P 1
1 138 24.6 4.29 23.8 4.30 23.1 4.06 autoMR P 1
1 139 26.0 4.80 23.7 4.15 22.2 4.04 autoMR P 1
1 140 23.4 4.21 21.8 4.02 21.1 3.89 autoMR P 1
1 141 22.6 4.03 22.4 3.82 22.3 4.08 autoMR P 1
1 142 25.1 4.46 23.6 4.37 23.3 4.13 autoMR P 1
1 143 24.5 4.37 24.1 4.39 21.4 3.54 autoMR P 1
1 144 21.7 3.80 21.3 3.94 19.9 3.46 autoMR P 1
1 145 23.4 4.14 22.2 3.83 21.9 3.86 autoMR P 1
1 146 24.0 4.81 23.9 4.59 23.6 4.34 autoMR P 1
1 147 22.1 4.00 22.0 3.76 20.7 3.79 autoMR P 1
1 148 23.9 4.39 22.1 3.90 21.9 3.87 autoMR P 1
1 149 23.3 4.28 22.3 3.94 21.9 3.87 autoMR P 1
1 150 24.4 4.38 21.7 3.84 20.6 3.59 autoMR P 1
1 151 22.5 3.89 21.7 3.85 21.4 3.81 autoMR P 1
1 152 23.7 4.56 23.3 4.32 22.7 4.22 autoMR P 1
1 153 21.6 3.92 21.6 4.06 20.7 3.75 autoMR P 1
--- ---
2 1 31.0 4.26 30.8 4.17 30.3 4.11 autoMR P 1
2 2 29.7 4.24 28.6 3.85 28.4 3.89 autoMR P 1
2 3 29.9 4.19 29.0 3.96 29.0 3.98 autoMR P 1
2 4 26.8 3.75 26.0 3.34 25.6 3.47 autoMR P 1
2 5 28.7 4.05 27.6 3.88 27.1 3.58 autoMR P 1
2 6 28.1 3.94 28.0 3.96 27.5 3.86 autoMR P 1
2 7 27.7 3.93 27.4 3.87 26.6 3.64 autoMR P 1
2 8 28.0 4.15 26.7 3.76 25.7 3.49 autoMR P 1
2 9 31.9 5.05 30.8 4.58 28.4 4.26 autoMR P 1
2 10 28.2 4.27 27.7 3.83 27.1 4.04 autoMR P 1
2 11 29.5 4.30 27.0 3.82 26.7 3.63 autoMR P 1
2 12 28.9 4.19 28.1 4.21 26.4 3.76 autoMR P 1
2 13 26.9 3.77 26.8 3.92 26.7 3.81 autoMR P 1
2 14 28.6 4.38 28.4 4.21 27.1 4.02 autoMR P 1
2 15 27.4 4.17 27.0 3.78 26.9 4.07 autoMR P 1
2 16 28.6 4.25 28.5 4.34 26.7 3.79 autoMR P 1
2 17 29.2 4.55 25.5 3.73 25.4 3.47 autoMR P 1
2 18 26.4 3.92 26.2 3.91 25.8 3.62 autoMR P 1
2 19 31.3 4.88 28.6 4.37 28.2 4.26 autoMR P 1
2 20 27.0 3.93 26.7 3.97 26.0 3.81 autoMR P 1
2 21 28.5 4.31 27.5 4.37 27.1 4.12 autoMR P 1
2 22 27.9 4.11 27.2 4.07 26.5 3.72 autoMR P 1
2 23 29.2 4.77 26.8 3.86 26.5 4.03 autoMR P 1
2 24 23.9 4.24 23.8 3.35 23.7 3.51 autoMR P 1
2 25 31.1 4.82 29.5 4.66 29.2 4.51 autoMR P 1
2 26 25.8 3.89 25.7 3.88 25.6 3.73 autoMR P 1
2 27 27.8 4.23 27.6 4.27 27.6 4.29 autoMR P 1
2 28 28.8 4.51 26.9 3.98 26.8 3.94 autoMR P 1
2 29 28.3 4.36 28.0 4.38 27.4 4.03 autoMR P 1
2 30 25.8 3.90 24.8 3.48 24.4 3.70 autoMR P 1
2 31 27.9 4.32 24.9 3.91 24.2 3.58 autoMR P 1
2 32 26.5 4.16 26.2 3.93 25.5 3.80 autoMR P 1
2 33 27.0 4.13 26.2 4.13 24.8 3.63 autoMR P 1
2 34 28.2 4.69 26.4 4.08 25.0 3.87 autoMR P 1
2 35 26.4 4.04 25.5 3.87 25.5 3.85 autoMR P 1
2 36 26.8 4.10 26.5 4.20 25.2 3.95 autoMR P 1
2 37 27.3 4.22 27.0 4.45 25.1 3.84 autoMR P 1
2 38 28.7 4.76 27.0 4.46 26.3 4.16 autoMR P 1
2 39 27.2 4.31 27.2 4.07 26.6 4.30 autoMR P 1
2 40 27.3 4.51 26.8 4.14 25.1 3.76 autoMR P 1
2 41 25.4 4.00 24.8 3.76 24.0 3.63 autoMR P 1
2 42 26.4 4.23 25.2 3.75 24.5 3.66 autoMR P 1
2 43 29.7 5.00 25.9 4.06 25.0 4.00 autoMR P 1
2 44 28.3 4.83 26.6 4.04 26.5 4.22 autoMR P 1
2 45 26.0 4.19 25.6 4.02 24.6 3.62 autoMR P 1
2 46 29.3 4.70 26.8 4.35 26.0 4.08 autoMR P 1
2 47 28.2 4.57 25.1 3.88 23.6 3.75 autoMR P 1
2 48 26.3 4.12 24.9 4.24 24.5 3.73 autoMR P 1
2 49 23.5 3.69 23.2 3.30 22.7 3.35 autoMR P 1
2 50 23.9 3.57 23.1 3.42 23.0 3.65 autoMR P 1
2 51 28.9 4.84 26.6 4.41 25.9 4.08 autoMR P 1
2 52 26.3 4.47 24.0 3.59 23.6 3.65 autoMR P 1
2 53 25.7 4.40 25.6 4.69 23.7 3.91 autoMR P 1
2 54 25.1 4.03 24.6 4.02 23.5 4.09 autoMR P 1
2 55 28.0 4.64 25.2 4.24 24.0 3.93 autoMR P 1
2 56 25.9 4.43 24.2 3.87 23.5 3.54 autoMR P 1
2 57 26.4 4.31 24.6 3.88 23.5 3.72 autoMR P 1
2 58 25.6 4.72 24.9 4.15 24.1 3.84 autoMR P 1
2 59 23.5 3.81 23.1 3.66 22.9 3.72 autoMR P 1
2 60 28.1 4.49 25.0 3.97 23.8 3.91 autoMR P 1
2 61 29.5 5.31 25.4 4.15 24.4 3.80 autoMR P 1
2 62 30.9 5.20 24.9 4.02 24.2 3.87 autoMR P 1
2 63 27.2 4.42 27.0 4.54 25.8 4.41 autoMR P 1
2 64 23.7 3.82 23.1 3.52 22.8 3.58 autoMR P 1
2 65 28.9 4.88 28.6 4.99 26.4 4.18 autoMR P 1
2 66 26.0 4.84 24.9 4.18 24.8 4.21 autoMR P 1
2 67 25.1 4.63 25.0 4.37 23.7 3.99 autoMR P 1
2 68 24.4 3.84 22.9 3.53 22.6 3.63 autoMR P 1
2 69 27.7 4.48 26.2 4.64 24.6 4.19 autoMR P 1
2 70 24.5 4.48 24.3 4.08 23.4 3.70 autoMR P 1
2 71 25.8 4.33 24.5 3.90 23.3 3.84 autoMR P 1
2 72 25.1 4.21 24.9 4.05 24.4 4.07 autoMR P 1
2 73 25.5 4.44 24.2 3.99 24.1 4.05 autoMR P 1
2 74 24.7 4.42 22.3 3.98 22.0 3.97 autoMR P 1
2 75 26.9 4.93 23.6 4.27 23.5 3.91 autoMR P 1
2 76 22.3 3.68 21.2 3.51 20.8 3.50 autoMR P 1
2 77 23.6 3.84 23.3 3.96 22.7 3.86 autoMR P 1
2 78 25.9 4.47 24.6 4.26 23.4 3.86 autoMR P 1
2 79 25.5 4.18 22.1 3.69 22.1 3.46 autoMR P 1
2 80 24.8 4.30 24.4 3.98 24.2 4.08 autoMR P 1
2 81 26.5 4.46 25.2 4.22 24.2 4.14 autoMR P 1
2 82 25.8 4.73 22.9 3.89 21.9 3.92 autoMR P 1
2 83 27.9 5.13 23.0 3.62 22.5 3.79 autoMR P 1
2 84 25.3 4.19 25.2 4.15 23.6 3.84 autoMR P 1
2 85 23.5 4.29 23.5 3.76 23.1 3.83 autoMR P 1
2 86 22.4 3.81 22.2 3.58 21.7 3.55 autoMR P 1
2 87 23.5 4.29 23.3 3.76 22.7 3.83 autoMR P 1
2 88 27.4 4.76 23.9 4.00 23.6 4.00 autoMR P 1
2 89 23.5 4.00 22.7 4.37 22.4 3.97 autoMR P 1
2 90 29.5 5.05 23.1 3.79 22.5 3.69 autoMR P 1
2 91 22.9 3.83 22.2 3.58 22.1 3.40 autoMR P 1
2 92 23.0 3.76 22.6 3.82 22.2 3.68 autoMR P 1
2 93 23.5 4.12 21.2 3.56 21.0 3.54 autoMR P 1
2 94 25.8 4.47 24.6 4.18 23.3 3.83 autoMR P 1
2 95 21.4 3.71 21.4 3.62 20.9 3.50 autoMR P 1
2 96 25.1 4.25 24.4 4.27 23.9 4.00 autoMR P 1
2 97 26.7 4.71 26.2 4.58 23.5 3.69 autoMR P 1
2 98 23.8 4.00 23.3 4.32 22.9 3.77 autoMR P 1
2 99 24.0 4.12 23.0 3.89 22.5 3.74 autoMR P 1
2 100 27.9 4.87 23.9 3.91 22.3 3.74 autoMR P 1
2 101 24.6 4.51 23.5 4.27 23.2 4.06 autoMR P 1
2 102 24.2 4.17 23.6 4.16 23.0 3.95 autoMR P 1
2 103 22.9 3.96 22.7 3.92 22.2 3.73 autoMR P 1
2 104 24.9 4.72 22.6 3.69 22.3 3.85 autoMR P 1
2 105 24.4 4.38 24.4 4.52 23.6 3.96 autoMR P 1
2 106 24.8 4.28 22.3 3.90 22.3 3.85 autoMR P 1
2 107 22.2 3.86 21.6 3.69 21.3 3.79 autoMR P 1
--- ---
3 1 29.0 3.87 28.2 3.89 27.8 3.58 autoMR P 1
3 2 29.0 4.02 28.6 4.02 27.6 3.58 autoMR P 1
3 3 28.5 4.02 27.9 3.86 27.8 3.85 autoMR P 1
3 4 28.2 4.28 27.8 4.23 27.1 4.04 autoMR P 1
3 5 31.8 5.28 27.5 4.33 27.3 4.07 autoMR P 1
3 6 29.7 4.50 27.1 4.02 25.5 3.70 autoMR P 1
3 7 29.0 4.41 27.5 4.23 26.8 3.94 autoMR P 1
3 8 29.4 4.77 27.0 4.22 26.6 4.26 autoMR P 1
3 9 30.2 5.00 26.2 3.94 25.9 4.08 autoMR P 1
3 10 28.9 4.49 26.4 4.06 26.2 3.91 autoMR P 1
3 11 28.9 4.76 26.6 4.04 25.7 3.91 autoMR P 1
3 12 26.9 4.34 26.1 4.02 24.6 3.72 autoMR P 1
3 13 28.0 4.38 26.1 4.24 25.4 3.87 autoMR P 1
3 14 26.8 4.53 26.1 4.25 24.3 3.82 autoMR P 1
3 15 27.3 4.53 25.7 3.88 25.2 4.06 autoMR P 1
3 16 26.0 4.26 25.9 4.38 25.2 4.14 autoMR P 1
3 17 27.3 4.56 24.1 3.60 23.7 3.67 autoMR P 1
3 18 27.4 4.67 26.0 4.30 24.8 3.97 autoMR P 1
3 19 28.7 5.00 26.8 4.39 24.5 4.09 autoMR P 1
3 20 28.5 4.89 26.6 4.28 25.7 4.14 autoMR P 1
3 21 25.1 4.04 24.2 3.78 23.8 3.92 autoMR P 1
3 22 28.8 4.92 26.8 4.41 25.9 4.40 autoMR P 1
3 23 27.3 4.65 26.3 4.56 25.1 4.12 autoMR P 1
3 24 25.9 4.56 25.0 4.03 25.0 4.00 autoMR P 1
3 25 25.6 4.14 24.3 4.00 24.3 4.11 autoMR P 1
3 26 26.6 4.34 26.0 4.27 24.0 3.98 autoMR P 1
3 27 23.6 4.08 22.8 3.86 22.7 3.80 autoMR P 1
3 28 30.1 4.97 27.6 4.94 24.7 4.09 autoMR P 1
3 29 28.4 5.01 26.3 4.39 25.4 4.30 autoMR P 1
3 30 25.2 4.26 24.9 4.08 24.1 3.96 autoMR P 1
3 31 24.7 4.27 24.2 4.03 23.7 4.04 autoMR P 1
3 32 28.7 5.30 27.8 4.57 24.0 4.04 autoMR P 1
3 33 26.8 4.49 25.2 4.28 24.4 4.20 autoMR P 1
3 34 26.8 4.45 26.7 4.53 25.8 4.18 autoMR P 1
3 35 26.8 4.73 26.6 4.47 24.9 4.13 autoMR P 1
3 36 31.9 6.07 - - - - autoMR P 1
3 37 32.2 6.07 26.5 4.42 - - autoMR P 1
3 38 22.6 3.62 22.2 3.69 21.9 3.88 autoMR P 1
3 39 28.3 5.24 26.3 4.45 26.2 4.31 autoMR P 1
3 40 23.8 4.00 22.8 3.96 22.1 3.75 autoMR P 1
3 41 30.6 5.73 27.6 4.76 24.8 4.13 autoMR P 1
3 42 23.8 3.91 23.1 3.86 22.5 4.11 autoMR P 1
3 43 30.2 5.71 26.8 4.60 23.2 3.91 autoMR P 1
3 44 25.4 4.50 25.3 4.58 25.1 4.64 autoMR P 1
3 45 25.2 4.43 23.9 4.06 23.2 3.92 autoMR P 1
3 46 25.5 4.41 22.9 3.99 21.9 3.76 autoMR P 1
3 47 24.6 4.48 24.2 4.48 23.5 4.11 autoMR P 1
3 48 25.3 4.27 24.1 4.20 24.0 4.12 autoMR P 1
3 49 22.5 3.87 22.5 3.90 22.2 3.69 autoMR P 1
3 50 26.2 4.73 25.5 4.54 23.7 4.42 autoMR P 1
3 51 25.1 4.64 24.9 4.38 23.0 3.90 autoMR P 1
3 52 25.5 4.40 22.8 3.81 22.7 3.75 autoMR P 1
3 53 26.1 4.51 24.0 4.19 22.5 3.76 autoMR P 1
3 54 27.9 5.27 26.8 4.65 25.3 4.55 autoMR P 1
3 55 24.2 4.35 23.4 3.97 22.9 4.02 autoMR P 1
3 56 28.0 4.78 26.3 4.80 23.8 4.40 autoMR P 1
3 57 26.9 4.88 26.3 4.54 23.8 4.42 autoMR P 1
3 58 27.5 4.99 26.7 4.60 25.6 4.58 autoMR P 1
3 59 23.9 4.30 23.0 4.05 22.9 3.92 autoMR P 1
3 60 25.6 4.88 24.4 4.58 23.4 4.34 autoMR P 1
3 61 24.5 4.29 23.7 4.39 21.8 3.86 autoMR P 1
3 62 22.9 4.21 22.5 4.01 22.2 3.84 autoMR P 1
3 63 22.5 4.04 22.1 4.12 22.0 3.95 autoMR P 1
3 64 24.7 4.47 22.8 4.05 22.6 3.94 autoMR P 1
3 65 23.9 4.18 21.8 4.02 21.1 3.79 autoMR P 1
3 66 24.6 4.31 23.6 4.23 23.5 4.21 autoMR P 1
3 67 22.8 3.97 22.8 3.91 22.7 3.80 autoMR P 1
3 68 24.3 4.41 24.1 4.21 23.3 4.19 autoMR P 1
3 69 25.8 4.81 21.3 3.78 21.3 3.61 autoMR P 1
3 70 24.8 4.55 23.4 4.30 21.6 3.89 autoMR P 1
3 71 25.0 4.47 22.7 3.96 22.4 4.05 autoMR P 1
3 72 27.4 5.04 25.8 4.49 25.3 4.55 autoMR P 1
3 73 25.9 4.44 23.8 4.32 23.5 4.43 autoMR P 1
3 74 28.0 5.18 21.3 3.81 21.3 3.74 autoMR P 1
3 75 25.1 4.58 23.4 4.14 22.4 3.86 autoMR P 1
3 76 23.0 4.25 21.9 3.82 21.8 3.97 autoMR P 1
3 77 24.4 4.37 23.6 4.52 23.5 4.39 autoMR P 1
3 78 26.4 4.89 22.9 4.42 21.6 3.83 autoMR P 1
3 79 26.5 4.87 23.5 4.08 22.8 4.04 autoMR P 1
3 80 24.1 4.34 24.1 4.47 22.1 3.94 autoMR P 1
3 81 25.7 4.64 24.4 4.55 21.7 3.86 autoMR P 1
3 82 23.5 4.26 22.7 4.18 22.5 4.09 autoMR P 1
3 83 23.7 4.78 21.8 3.92 21.7 4.07 autoMR P 1
3 84 23.5 4.41 22.4 3.96 22.2 4.05 autoMR P 1
3 85 22.9 4.16 22.5 4.11 22.1 4.19 autoMR P 1
3 86 28.3 5.36 21.9 4.20 21.2 3.79 autoMR P 1
--- ---
4 1 27.8 3.99 27.5 3.93 26.6 3.62 autoMR P 1
4 2 31.4 4.81 29.6 4.71 27.9 4.13 autoMR P 1
4 3 26.9 4.05 26.1 3.95 25.5 3.66 autoMR P 1
4 4 32.1 5.33 27.7 4.29 26.5 4.06 autoMR P 1
4 5 27.6 4.15 26.6 4.04 26.3 3.99 autoMR P 1
4 6 30.2 4.99 27.6 4.37 26.6 4.26 autoMR P 1
4 7 26.7 4.16 26.0 3.74 25.8 3.87 autoMR P 1
4 8 28.0 4.49 25.6 4.12 25.5 3.99 autoMR P 1
4 9 30.7 5.17 27.3 4.21 25.6 4.04 autoMR P 1
4 10 28.1 4.77 26.6 4.08 24.8 3.93 autoMR P 1
4 11 26.1 4.41 25.6 4.04 25.3 4.13 autoMR P 1
4 12 29.1 5.00 25.6 4.01 24.9 3.95 autoMR P 1
4 13 27.9 4.64 24.7 3.89 24.0 3.81 autoMR P 1
4 14 27.9 4.48 25.5 4.23 25.4 4.23 autoMR P 1
4 15 31.3 5.47 25.9 4.09 23.3 3.83 autoMR P 1
4 16 26.0 4.04 25.8 4.18 25.3 4.03 autoMR P 1
4 17 27.1 4.47 26.1 4.25 25.4 4.13 autoMR P 1
4 18 27.7 4.79 25.7 4.40 24.4 4.13 autoMR P 1
4 19 28.1 5.13 27.1 4.53 26.0 4.34 autoMR P 1
4 20 28.8 5.04 24.6 3.99 23.5 3.88 autoMR P 1
4 21 26.7 4.41 24.5 3.90 24.0 3.70 autoMR P 1
4 22 28.4 4.75 27.4 4.43 25.1 3.97 autoMR P 1
4 23 25.7 4.23 24.1 4.19 24.0 4.05 autoMR P 1
4 24 29.7 5.13 29.2 5.01 26.0 4.37 autoMR P 1
4 25 25.3 4.15 23.0 3.71 22.7 3.79 autoMR P 1
4 26 25.6 4.05 25.5 4.42 23.6 3.63 autoMR P 1
4 27 30.7 5.29 28.6 4.96 27.2 4.76 autoMR P 1
4 28 24.4 4.04 24.2 4.02 23.9 3.63 autoMR P 1
4 29 25.7 4.20 25.4 4.35 23.6 3.75 autoMR P 1
4 30 29.1 5.21 22.8 3.81 22.5 3.80 autoMR P 1
4 31 27.1 4.95 26.2 4.50 25.9 4.45 autoMR P 1
4 32 28.9 4.84 26.5 4.50 25.8 4.50 autoMR P 1
4 33 26.4 4.62 24.9 4.34 23.3 4.04 autoMR P 1
4 34 26.0 4.51 23.5 3.95 23.4 3.98 autoMR P 1
4 35 29.3 5.26 24.9 4.27 23.8 4.20 autoMR P 1
4 36 24.3 4.04 23.5 3.85 23.3 3.89 autoMR P 1
4 37 23.5 4.05 23.2 3.88 22.8 3.83 autoMR P 1
4 38 24.1 3.94 23.9 3.73 22.5 3.60 autoMR P 1
4 39 28.5 5.19 22.1 3.83 20.9 3.69 autoMR P 1
4 40 27.0 4.88 25.5 4.55 23.1 3.81 autoMR P 1
4 41 28.9 5.33 24.0 4.25 22.9 3.76 autoMR P 1
4 42 27.5 4.82 25.8 4.23 23.0 3.84 autoMR P 1
4 43 23.4 4.21 22.5 3.60 22.2 3.89 autoMR P 1
4 44 23.5 3.84 23.0 3.84 22.8 4.08 autoMR P 1
4 45 24.4 3.96 24.2 4.23 22.3 3.81 autoMR P 1
4 46 23.1 3.96 23.1 3.99 22.6 3.92 autoMR P 1
4 47 27.2 4.89 27.1 4.94 24.5 4.06 autoMR P 1
4 48 23.8 4.03 23.4 3.87 22.4 3.74 autoMR P 1
4 49 26.0 5.07 25.1 4.29 24.4 4.35 autoMR P 1
4 50 25.2 4.41 22.7 3.91 21.9 3.56 autoMR P 1
4 51 23.9 4.10 22.9 4.25 22.3 3.93 autoMR P 1
4 52 23.5 4.07 23.2 3.85 23.0 4.21 autoMR P 1
4 53 24.3 4.46 23.9 4.34 22.6 3.81 autoMR P 1
4 54 24.3 4.42 23.8 4.31 23.3 3.99 autoMR P 1
4 55 26.1 4.62 23.7 4.15 23.4 4.12 autoMR P 1
4 56 23.7 3.96 23.1 4.13 21.9 3.74 autoMR P 1
4 57 25.6 4.40 21.0 3.57 20.6 3.48 autoMR P 1
4 58 23.6 4.05 23.4 4.03 22.5 3.82 autoMR P 1
4 59 23.9 4.32 22.4 3.91 22.0 3.83 autoMR P 1
4 60 24.0 4.27 22.8 3.98 22.6 4.02 autoMR P 1
4 61 22.9 4.11 22.6 3.99 22.6 4.07 autoMR P 1
4 62 24.5 4.43 24.0 4.46 22.1 4.06 autoMR P 1
4 63 27.2 4.96 22.8 3.78 22.6 3.88 autoMR P 1
4 64 24.5 4.68 23.8 4.31 22.8 4.38 autoMR P 1
4 65 23.8 4.59 23.5 4.41 22.8 4.22 autoMR P 1
4 66 24.7 4.40 24.0 4.27 22.8 4.19 autoMR P 1
4 67 31.1 5.88 - - - - autoMR P 1
4 68 24.1 4.33 24.0 4.31 22.8 4.05 autoMR P 1
4 69 31.9 6.13 20.6 4.14 - - autoMR P 1
4 70 28.7 5.47 22.8 4.03 - - autoMR P 1
4 71 25.2 4.59 24.9 4.53 23.1 4.16 autoMR P 1
4 72 22.7 4.22 22.7 3.77 21.5 3.79 autoMR P 1
4 73 22.5 3.82 22.4 3.87 22.3 4.19 autoMR P 1
4 74 24.6 4.45 23.6 4.31 23.6 4.13 autoMR P 1
4 75 22.7 4.06 22.7 3.77 21.5 3.74 autoMR P 1
4 76 24.7 4.72 24.1 4.35 22.6 4.22 autoMR P 1
4 77 22.7 4.29 22.7 3.98 21.2 3.78 autoMR P 1
4 78 23.0 3.89 22.8 4.59 22.3 4.03 autoMR P 1
4 79 23.9 4.45 19.8 3.69 19.8 3.55 autoMR P 1
4 80 24.0 4.29 23.8 4.39 23.2 4.18 autoMR P 1
4 81 24.3 4.32 21.3 3.91 21.3 3.80 autoMR P 1
4 82 24.3 4.47 23.6 4.39 23.6 4.38 autoMR P 1
4 83 22.2 4.48 22.2 4.08 22.1 3.81 autoMR P 1
4 84 23.1 4.49 22.4 4.27 22.0 3.95 autoMR P 1
4 85 21.0 3.78 20.7 3.61 19.8 3.29 autoMR P 1
4 86 23.1 4.20 22.7 3.99 22.3 4.53 autoMR P 1
4 87 25.5 4.68 20.5 3.76 20.3 3.57 autoMR P 1
4 88 26.0 4.89 21.7 3.83 20.0 3.79 autoMR P 1
4 89 22.5 4.09 20.4 3.80 20.4 3.87 autoMR P 1
4 90 24.5 4.29 23.8 4.26 21.9 3.99 autoMR P 1
4 91 24.8 4.48 21.2 3.86 21.0 3.88 autoMR P 1
4 92 21.8 4.07 21.7 3.70 21.3 4.10 autoMR P 1
4 93 22.7 4.59 22.5 4.14 22.3 3.63 autoMR P 1
4 94 21.9 3.87 20.8 3.85 20.3 3.87 autoMR P 1
4 95 23.0 3.84 22.8 4.16 22.7 4.17 autoMR P 1
4 96 21.3 4.15 20.4 3.49 20.3 3.56 autoMR P 1
4 97 23.5 4.25 22.2 4.36 21.9 3.95 autoMR P 1
4 98 31.6 6.31 - - - - autoMR P 1
4 99 24.2 4.54 22.0 4.11 21.2 3.48 autoMR P 1
4 100 27.3 5.35 22.0 4.10 20.5 3.96 autoMR P 1
4 101 23.0 4.30 21.1 3.80 20.4 3.50 autoMR P 1
4 102 21.9 4.03 21.3 3.88 19.9 3.78 autoMR P 1
4 103 25.2 4.73 22.8 4.08 22.1 4.05 autoMR P 1
4 104 21.0 3.86 19.7 3.55 19.7 3.41 autoMR P 1
4 105 26.2 4.82 25.0 5.16 21.9 4.23 autoMR P 1
4 106 21.8 4.09 20.6 4.21 19.3 3.44 autoMR P 1
4 107 25.2 4.73 22.8 3.79 22.4 4.12 autoMR P 1
4 108 22.8 4.31 22.1 4.32 20.7 4.01 autoMR P 1
4 109 26.5 5.21 21.1 4.09 20.5 4.25 autoMR P 1
4 110 22.9 4.31 20.7 3.85 20.7 3.86 autoMR P 1
4 111 23.6 4.25 23.6 4.70 21.1 3.92 autoMR P 1
4 112 23.0 4.41 20.1 3.59 19.4 3.63 autoMR P 1
4 113 21.6 4.06 21.2 3.96 20.9 4.01 autoMR P 1
4 114 23.7 4.89 21.1 3.76 20.8 4.01 autoMR P 1
--- ---
5 1 31.2 4.46 30.3 4.33 30.3 4.31 autoMR P 1
5 2 30.2 4.39 29.8 4.13 29.8 4.24 autoMR P 1
5 3 31.6 4.55 30.2 4.50 28.6 3.84 autoMR P 1
5 4 31.6 4.78 30.6 4.44 28.8 4.42 autoMR P 1
5 5 28.9 4.45 28.2 4.08 28.1 4.10 autoMR P 1
5 6 29.4 4.73 29.3 4.61 29.3 4.63 autoMR P 1
5 7 27.2 4.25 26.4 4.09 26.2 4.03 autoMR P 1
5 8 28.9 4.50 26.1 4.00 25.8 4.04 autoMR P 1
5 9 33.0 5.71 29.3 4.81 26.1 4.16 autoMR P 1
5 10 28.9 4.76 26.6 4.44 26.0 3.95 autoMR P 1
5 11 26.5 4.26 24.3 3.68 24.2 3.99 autoMR P 1
5 12 28.7 4.69 25.1 3.89 24.2 3.65 autoMR P 1
5 13 25.3 4.05 24.4 3.56 23.7 3.61 autoMR P 1
5 14 27.0 4.54 26.5 4.24 26.0 4.32 autoMR P 1
5 15 25.2 4.17 23.8 3.64 23.5 3.88 autoMR P 1
5 16 29.6 4.88 29.6 5.21 27.5 4.57 autoMR P 1
5 17 26.0 4.18 25.9 4.30 24.2 3.87 autoMR P 1
5 18 27.4 4.70 26.3 4.19 24.7 3.93 autoMR P 1
5 19 26.4 4.42 25.2 3.96 24.3 3.82 autoMR P 1
5 20 24.4 4.23 24.3 3.95 23.9 3.82 autoMR P 1
5 21 24.7 4.11 24.3 4.22 24.2 3.88 autoMR P 1
5 22 26.4 4.34 26.3 4.29 25.6 4.17 autoMR P 1
5 23 24.6 4.26 24.4 3.98 23.8 3.96 autoMR P 1
5 24 24.7 4.30 24.5 4.10 24.4 3.97 autoMR P 1
5 25 24.9 4.22 23.0 3.67 22.6 3.75 autoMR P 1
5 26 24.4 3.97 24.1 3.95 23.9 4.08 autoMR P 1
5 27 27.7 4.85 24.1 4.03 24.1 4.36 autoMR P 1
5 28 26.3 4.30 25.5 4.29 25.1 4.08 autoMR P 1
5 29 25.7 4.34 24.7 4.19 23.9 3.95 autoMR P 1
5 30 25.7 4.47 25.1 4.15 24.2 4.20 autoMR P 1
5 31 26.5 4.54 24.9 4.14 24.5 3.86 autoMR P 1
5 32 29.0 5.13 25.5 4.47 23.4 3.96 autoMR P 1
5 33 26.6 4.65 25.1 4.57 24.9 4.18 autoMR P 1
5 34 25.0 4.12 24.0 4.04 23.4 3.81 autoMR P 1
5 35 26.4 4.54 24.8 4.09 24.3 4.15 autoMR P 1
5 36 26.6 4.59 26.4 4.67 25.3 4.29 autoMR P 1
5 37 26.1 4.69 23.6 4.13 22.6 3.78 autoMR P 1
5 38 26.0 4.39 25.0 4.18 23.9 3.89 autoMR P 1
5 39 26.4 4.35 25.8 4.42 24.0 4.10 autoMR P 1
5 40 26.4 4.35 25.6 4.30 24.4 4.10 autoMR P 1
5 41 25.5 4.33 24.4 3.98 23.5 4.00 autoMR P 1
5 42 24.7 4.24 22.8 3.96 22.6 3.87 autoMR P 1
5 43 24.3 4.18 24.2 4.05 23.5 4.01 autoMR P 1
5 44 25.3 4.19 24.0 4.31 23.8 4.10 autoMR P 1
5 45 24.1 4.34 23.4 4.12 22.6 3.76 autoMR P 1
5 46 24.5 4.12 23.9 4.47 23.7 3.99 autoMR P 1
5 47 27.8 4.86 24.4 4.04 23.8 3.94 autoMR P 1
5 48 26.4 4.72 23.8 4.04 23.8 3.93 autoMR P 1
5 49 25.6 4.55 25.0 4.32 24.8 4.46 autoMR P 1
5 50 25.0 4.32 24.9 4.35 22.9 3.75 autoMR P 1
5 51 25.2 4.23 24.0 4.22 23.8 4.04 autoMR P 1
5 52 26.7 4.69 24.0 4.10 22.8 4.04 autoMR P 1
5 53 24.7 4.34 24.4 4.54 23.2 4.01 autoMR P 1
5 54 24.3 4.24 23.7 4.22 22.1 3.87 autoMR P 1
5 55 24.2 4.33 22.4 3.95 22.0 3.82 autoMR P 1
5 56 25.1 4.66 24.9 4.48 23.9 4.16 autoMR P 1
5 57 23.7 4.21 22.4 3.87 21.8 3.91 autoMR P 1
5 58 24.2 4.43 22.8 3.98 22.7 3.93 autoMR P 1
5 59 25.0 4.47 24.5 4.28 22.8 4.05 autoMR P 1
5 60 25.0 4.61 23.9 4.33 23.0 4.01 autoMR P 1
5 61 24.1 4.37 24.0 4.17 23.1 4.05 autoMR P 1
5 62 24.2 4.40 24.1 4.32 23.7 4.39 autoMR P 1
5 63 23.5 4.20 23.1 4.20 22.9 4.17 autoMR P 1
5 64 22.1 3.91 21.5 3.70 21.4 3.83 autoMR P 1
5 65 23.5 4.26 22.4 3.95 22.3 4.03 autoMR P 1
5 66 25.1 4.54 22.8 4.11 22.7 3.69 autoMR P 1
5 67 25.8 4.65 24.8 4.41 24.3 4.32 autoMR P 1
5 68 24.1 4.41 24.1 4.67 23.5 4.18 autoMR P 1
5 69 25.2 4.56 24.7 4.48 24.0 4.34 autoMR P 1
5 70 23.1 4.19 22.4 4.04 22.0 3.93 autoMR P 1
5 71 23.1 3.98 22.7 4.12 21.8 4.05 autoMR P 1
5 72 25.5 4.69 22.9 4.19 21.9 3.86 autoMR P 1
5 73 25.9 4.63 23.1 3.98 21.5 3.86 autoMR P 1
5 74 25.6 4.52 22.7 3.85 22.0 3.78 autoMR P 1
5 75 27.0 4.97 24.0 4.48 22.6 3.93 autoMR P 1
5 76 28.4 5.45 26.7 5.05 26.2 4.89 autoMR P 1
5 77 23.6 4.41 21.6 3.80 21.3 3.76 autoMR P 1
5 78 23.7 4.24 23.5 4.05 23.2 4.41 autoMR P 1
5 79 23.9 4.46 22.7 4.03 21.8 3.93 autoMR P 1
5 80 26.6 4.59 26.3 4.86 22.9 4.27 autoMR P 1
5 81 23.1 4.08 21.8 3.94 21.7 3.88 autoMR P 1
5 82 23.6 4.46 23.4 4.06 22.3 3.92 autoMR P 1
5 83 24.3 4.40 24.2 4.18 23.4 4.03 autoMR P 1
5 84 22.2 3.81 21.9 4.25 20.8 3.47 autoMR P 1
5 85 24.9 4.59 23.6 4.19 23.3 4.10 autoMR P 1
5 86 25.0 4.55 24.8 4.51 23.4 4.20 autoMR P 1
5 87 23.9 4.31 23.8 4.52 23.6 4.09 autoMR P 1
5 88 21.9 4.11 21.4 3.90 20.9 3.61 autoMR P 1
5 89 23.0 4.41 22.8 3.97 22.5 3.86 autoMR P 1
5 90 26.0 4.80 23.7 4.18 22.5 4.30 autoMR P 1
5 91 23.2 4.15 21.9 4.04 21.8 3.85 autoMR P 1
5 92 24.7 4.52 21.3 3.61 20.7 4.14 autoMR P 1
5 93 21.1 3.94 20.9 3.56 20.2 3.60 autoMR P 1
5 94 22.5 4.19 22.1 4.21 21.6 4.01 autoMR P 1
5 95 24.6 4.48 22.1 4.03 21.7 3.95 autoMR P 1
5 96 22.3 3.87 22.0 3.80 21.7 3.83 autoMR P 1
5 97 22.1 3.97 21.5 3.67 20.5 3.86 autoMR P 1
5 98 23.0 4.16 23.0 4.31 22.3 4.04 autoMR P 1
5 99 21.9 4.12 21.5 3.91 20.2 3.61 autoMR P 1
5 100 26.7 5.24 24.0 4.53 23.6 4.56 autoMR P 1
5 101 22.6 4.20 22.2 3.94 21.5 3.77 autoMR P 1
5 102 25.7 4.77 22.1 4.01 22.0 4.20 autoMR P 1
5 103 24.8 4.78 24.7 4.58 23.0 4.21 autoMR P 1
5 104 25.0 4.80 22.4 3.93 22.1 4.08 autoMR P 1
5 105 24.3 4.52 23.3 4.35 22.6 4.28 autoMR P 1
5 106 21.6 4.06 21.1 3.99 19.8 3.72 autoMR P 1
5 107 21.8 3.96 21.1 4.14 20.2 3.91 autoMR P 1
5 108 25.5 4.81 21.1 3.91 20.9 3.81 autoMR P 1
5 109 20.4 3.95 20.0 3.87 19.9 3.75 autoMR P 1
5 110 23.4 4.31 21.6 3.95 21.6 4.17 autoMR P 1
5 111 23.6 4.36 21.9 4.09 21.5 3.74 autoMR P 1
--- ---
6 1 28.3 4.10 27.8 4.05 27.4 3.80 autoMR P 1
6 2 27.1 4.26 26.9 4.20 26.7 3.81 autoMR P 1
6 3 28.7 4.22 27.3 4.05 26.3 3.66 autoMR P 1
6 4 29.8 4.65 27.0 4.04 25.8 3.56 autoMR P 1
6 5 29.3 4.67 27.2 4.10 26.5 3.86 autoMR P 1
6 6 30.2 4.80 26.9 4.27 25.9 4.04 autoMR P 1
6 7 30.9 5.05 27.2 4.28 27.0 4.17 autoMR P 1
6 8 26.4 4.42 26.1 3.74 25.5 4.06 autoMR P 1
6 9 28.0 4.53 27.2 4.36 27.1 4.25 autoMR P 1
6 10 27.4 4.28 27.1 4.12 25.7 4.00 autoMR P 1
6 11 30.1 4.91 25.9 4.09 25.5 3.96 autoMR P 1
6 12 28.0 4.37 25.0 4.15 24.1 4.06 autoMR P 1
6 13 27.6 4.54 25.0 3.98 24.4 3.79 autoMR P 1
6 14 26.3 4.11 25.1 4.28 24.7 3.89 autoMR P 1
6 15 31.3 5.47 27.2 4.49 24.1 3.73 autoMR P 1
6 16 28.9 5.35 27.3 4.64 25.5 4.20 autoMR P 1
6 17 27.2 4.57 25.0 3.95 24.4 3.84 autoMR P 1
6 18 26.2 4.54 25.1 4.00 24.4 3.86 autoMR P 1
6 19 24.6 3.96 24.3 3.80 24.2 3.82 autoMR P 1
6 20 26.5 4.32 25.2 4.11 25.1 4.15 autoMR P 1
6 21 27.6 4.78 25.7 4.28 25.0 4.01 autoMR P 1
6 22 27.0 4.52 25.1 3.98 24.8 4.06 autoMR P 1
6 23 27.5 4.51 26.5 4.35 26.2 4.27 autoMR P 1
6 24 27.9 4.74 23.6 3.69 23.3 3.54 autoMR P 1
6 25 24.7 4.08 24.1 4.06 23.4 4.07 autoMR P 1
6 26 27.1 4.53 24.3 3.98 23.2 3.76 autoMR P 1
6 27 26.5 4.52 24.7 4.14 23.6 3.89 autoMR P 1
6 28 25.6 4.14 25.0 4.05 23.7 3.98 autoMR P 1
6 29 26.4 4.92 26.2 4.48 23.7 3.85 autoMR P 1
6 30 26.9 4.43 24.5 4.04 23.6 3.84 autoMR P 1
6 31 29.7 5.18 25.0 4.24 24.5 3.90 autoMR P 1
6 32 26.9 4.71 24.2 4.13 23.4 4.03 autoMR P 1
6 33 26.5 4.49 24.3 4.10 23.9 4.19 autoMR P 1
6 34 26.9 4.65 24.6 4.28 24.3 3.87 autoMR P 1
6 35 25.6 4.46 24.5 4.19 23.9 3.85 autoMR P 1
6 36 24.2 4.05 23.6 3.80 23.2 3.75 autoMR P 1
6 37 26.4 4.63 23.4 3.94 22.9 3.77 autoMR P 1
6 38 25.0 4.37 24.3 3.99 22.4 3.62 autoMR P 1
6 39 24.6 4.04 23.7 4.17 23.3 3.80 autoMR P 1
6 40 25.4 4.28 24.5 3.91 23.4 3.86 autoMR P 1
6 41 25.4 4.38 23.6 3.99 22.7 3.82 autoMR P 1
6 42 26.2 4.68 23.9 4.20 23.0 4.20 autoMR P 1
6 43 30.5 5.46 26.0 4.54 22.1 3.73 autoMR P 1
6 44 26.8 4.87 26.5 4.57 24.3 4.18 autoMR P 1
6 45 24.1 4.04 23.3 3.88 22.8 3.60 autoMR P 1
6 46 24.0 4.24 23.0 3.78 22.6 3.75 autoMR P 1
6 47 24.2 4.23 24.2 4.06 23.5 3.90 autoMR P 1
6 48 24.8 4.29 24.0 3.88 23.7 4.02 autoMR P 1
6 49 24.5 4.45 24.4 4.32 24.4 4.39 autoMR P 1
6 50 23.2 3.97 23.2 3.83 23.0 3.87 autoMR P 1
6 51 26.7 4.85 23.1 3.93 22.9 3.87 autoMR P 1
6 52 28.0 5.11 23.2 3.79 23.1 3.90 autoMR P 1
6 53 24.3 4.36 24.3 4.11 22.9 3.89 autoMR P 1
6 54 24.2 4.15 22.8 3.89 22.6 3.72 autoMR P 1
6 55 27.1 5.31 24.5 4.06 24.4 4.37 autoMR P 1
6 56 25.2 4.59 24.3 4.10 24.2 4.51 autoMR P 1
6 57 24.5 4.26 24.3 4.22 24.1 4.16 autoMR P 1
6 58 24.3 4.29 22.9 3.90 22.1 3.91 autoMR P 1
6 59 27.1 4.88 25.7 4.56 24.7 4.39 autoMR P 1
6 60 28.4 4.86 24.0 3.98 23.9 4.19 autoMR P 1
6 61 21.3 3.65 20.9 3.44 20.9 3.76 autoMR P 1
6 62 22.4 3.91 22.1 3.93 21.2 3.51 autoMR P 1
6 63 24.0 4.35 23.5 4.12 23.1 4.09 autoMR P 1
6 64 23.1 4.07 22.6 4.02 22.6 3.97 autoMR P 1
6 65 22.2 4.04 22.1 4.08 21.7 4.19 autoMR P 1
6 66 24.3 4.43 22.9 3.87 21.9 4.01 autoMR P 1
6 67 24.1 4.19 21.6 3.87 21.4 3.88 autoMR P 1
6 68 25.3 4.53 22.7 3.75 22.5 4.00 autoMR P 1
6 69 24.8 4.42 22.5 4.26 21.8 4.16 autoMR P 1
6 70 25.0 4.44 24.9 4.41 21.7 3.68 autoMR P 1
6 71 25.7 4.69 23.8 4.15 23.7 4.77 autoMR P 1
6 72 25.5 4.57 24.3 4.35 23.0 4.15 autoMR P 1
6 73 24.1 4.08 23.5 4.19 23.2 3.91 autoMR P 1
6 74 24.9 4.38 24.0 4.21 22.9 4.00 autoMR P 1
6 75 23.4 4.19 21.9 3.98 20.6 3.59 autoMR P 1
6 76 23.0 4.10 22.5 4.04 22.2 3.93 autoMR P 1
6 77 22.4 3.86 22.1 4.07 20.1 3.48 autoMR P 1
6 78 24.0 4.35 23.2 4.12 23.0 4.02 autoMR P 1
6 79 24.7 4.38 22.7 3.94 21.5 3.77 autoMR P 1
6 80 25.9 4.69 25.6 4.64 25.6 4.60 autoMR P 1
6 81 25.6 4.52 24.8 4.21 23.1 4.10 autoMR P 1
6 82 22.8 4.12 22.2 3.68 21.6 3.83 autoMR P 1
6 83 23.5 4.32 22.6 4.13 22.4 4.04 autoMR P 1
6 84 23.6 4.35 22.9 4.21 22.0 3.98 autoMR P 1
6 85 22.8 4.05 22.8 4.11 21.8 3.78 autoMR P 1
6 86 25.1 4.78 24.0 4.17 21.7 3.66 autoMR P 1
6 87 22.3 3.96 21.8 3.73 21.3 3.92 autoMR P 1
6 88 26.9 5.04 24.3 4.51 23.7 4.47 autoMR P 1
6 89 22.6 4.06 21.5 3.77 21.0 3.59 autoMR P 1
6 90 24.7 4.45 23.3 4.29 21.7 3.89 autoMR P 1
6 91 23.8 4.30 23.0 4.27 21.3 3.89 autoMR P 1
6 92 23.3 4.22 21.3 3.97 21.1 3.69 autoMR P 1
6 93 25.2 4.68 25.0 4.62 24.9 4.60 autoMR P 1
6 94 24.9 4.56 20.9 3.95 19.9 3.42 autoMR P 1
6 95 25.5 4.65 21.9 3.61 21.6 3.77 autoMR P 1
6 96 22.0 3.94 21.2 3.73 21.2 3.73 autoMR P 1
6 97 27.5 4.90 22.0 3.75 22.0 4.06 autoMR P 1
6 98 22.4 4.36 21.3 3.76 21.3 3.87 autoMR P 1
6 99 23.1 4.26 22.3 4.17 22.3 4.12 autoMR P 1
6 100 22.2 3.83 21.6 3.84 21.2 4.08 autoMR P 1
6 101 21.7 3.93 21.0 3.78 21.0 3.76 autoMR P 1
6 102 22.5 4.16 22.1 4.17 20.9 3.82 autoMR P 1
6 103 26.3 4.75 25.4 5.17 22.4 4.31 autoMR P 1
6 104 21.8 4.31 21.4 4.18 20.6 3.72 autoMR P 1
6 105 23.9 4.35 22.6 4.11 22.5 4.37 autoMR P 1
6 106 22.9 4.33 22.3 4.19 21.2 3.72 autoMR P 1
6 107 22.2 3.97 21.2 4.18 20.3 3.70 autoMR P 1
6 108 22.7 4.34 22.4 4.36 20.9 3.64 autoMR P 1
6 109 23.5 4.28 23.0 4.39 22.3 4.24 autoMR P 1
6 110 22.9 4.15 22.5 4.72 21.3 3.93 autoMR P 1
6 111 22.3 4.43 20.2 3.69 20.2 3.54 autoMR P 1
6 112 21.8 4.17 19.8 3.55 19.5 3.58 autoMR P 1
6 113 24.7 4.77 23.9 4.50 21.7 4.61 autoMR P 1
6 114 21.5 3.90 20.9 4.01 20.4 3.70 autoMR P 1
6 115 25.6 4.85 22.5 4.33 20.7 3.53 autoMR P 1
6 116 21.9 4.03 21.0 3.85 21.0 3.95 autoMR P 1
6 117 28.6 5.69 21.3 4.06 20.4 4.02 autoMR P 1
6 118 23.9 4.76 21.3 3.98 20.4 3.90 autoMR P 1
6 119 23.1 4.38 20.6 3.67 20.5 3.86 autoMR P 1
6 120 25.9 4.95 24.3 4.52 21.7 4.09 autoMR P 1
6 121 22.0 4.21 20.8 3.85 19.5 3.90 autoMR P 1
--- ---
7 1 28.8 4.55 28.7 4.68 26.2 4.09 autoMR P 1
7 2 31.6 5.33 26.9 4.20 25.7 3.87 autoMR P 1
7 3 28.1 4.34 27.9 4.48 25.8 4.15 autoMR P 1
7 4 29.3 4.84 26.4 3.95 26.2 3.96 autoMR P 1
7 5 27.1 4.13 25.7 4.46 24.6 3.97 autoMR P 1
7 6 25.4 4.30 23.8 3.84 23.6 3.56 autoMR P 1
7 7 27.1 4.43 25.4 3.93 24.8 4.05 autoMR P 1
7 8 27.5 4.44 27.3 4.45 24.8 3.96 autoMR P 1
7 9 26.6 4.29 25.1 4.01 23.5 3.71 autoMR P 1
7 10 23.9 3.73 23.8 3.83 23.7 3.81 autoMR P 1
7 11 27.7 4.27 23.3 4.21 23.2 4.10 autoMR P 1
7 12 26.8 4.54 24.5 4.03 24.3 4.01 autoMR P 1
7 13 25.0 4.20 24.9 4.20 23.5 3.65 autoMR P 1
7 14 26.0 4.32 25.2 4.37 25.1 4.18 autoMR P 1
7 15 28.1 4.91 26.3 4.28 26.2 4.39 autoMR P 1
7 16 27.2 4.76 25.8 4.20 24.4 4.13 autoMR P 1
7 17 27.0 4.75 24.8 4.22 24.3 4.03 autoMR P 1
7 18 26.0 4.49 24.4 4.12 24.2 4.00 autoMR P 1
7 19 28.5 4.71 26.9 4.69 26.5 4.59 autoMR P 1
7 20 25.3 4.15 24.5 4.02 24.0 4.02 autoMR P 1
7 21 28.7 4.97 26.6 4.58 25.2 4.05 autoMR P 1
7 22 26.9 4.74 23.8 3.85 23.4 3.60 autoMR P 1
7 23 28.6 5.16 26.6 4.46 24.6 4.10 autoMR P 1
7 24 23.5 3.79 22.9 3.91 22.4 4.07 autoMR P 1
7 25 28.5 5.08 24.9 4.24 22.9 3.80 autoMR P 1
7 26 24.9 4.20 22.5 3.73 22.2 3.79 autoMR P 1
7 27 24.5 4.18 23.2 3.84 22.9 4.04 autoMR P 1
7 28 23.0 4.01 22.4 3.64 21.8 3.70 autoMR P 1
7 29 24.8 4.23 23.3 3.90 22.8 3.73 autoMR P 1
7 30 24.6 4.13 24.3 4.43 22.5 3.77 autoMR P 1
7 31 23.9 3.96 23.0 3.90 22.8 3.75 autoMR P 1
7 32 25.1 4.49 23.0 3.94 22.8 3.96 autoMR P 1
7 33 27.6 5.22 24.9 4.29 24.2 4.00 autoMR P 1
7 34 25.1 4.15 21.6 3.58 21.4 3.46 autoMR P 1
7 35 24.2 4.19 23.5 4.13 22.8 4.04 autoMR P 1
7 36 23.9 4.40 23.0 4.01 22.6 3.77 autoMR P 1
7 37 27.7 4.90 24.3 4.14 23.1 4.16 autoMR P 1
7 38 25.3 4.55 23.6 4.06 22.6 3.71 autoMR P 1
7 39 25.9 4.67 25.4 4.81 22.9 4.13 autoMR P 1
7 40 25.6 4.48 25.1 4.37 23.2 4.27 autoMR P 1
7 41 22.7 3.91 21.6 3.69 21.5 3.52 autoMR P 1
7 42 22.1 3.87 21.6 3.77 21.1 3.67 autoMR P 1
7 43 24.1 3.92 23.5 4.62 23.3 4.57 autoMR P 1
7 44 25.9 4.56 23.5 4.03 23.3 4.04 autoMR P 1
7 45 26.0 4.94 24.7 4.49 24.2 4.48 autoMR P 1
7 46 23.7 4.11 23.4 4.21 21.6 3.68 autoMR P 1
7 47 22.8 4.23 21.9 4.04 20.7 3.47 autoMR P 1
7 48 26.0 4.70 22.8 4.10 22.3 4.02 autoMR P 1
7 49 25.3 4.75 22.4 3.92 20.7 3.64 autoMR P 1
7 50 25.9 4.83 25.7 4.58 22.7 3.98 autoMR P 1
7 51 26.2 5.09 23.6 4.20 23.1 3.99 autoMR P 1
7 52 25.1 4.46 24.0 4.34 23.3 4.01 autoMR P 1
7 53 25.4 4.56 23.6 4.18 21.5 3.56 autoMR P 1
7 54 26.7 4.82 25.8 4.87 23.6 4.26 autoMR P 1
7 55 22.1 3.64 21.1 3.64 21.0 3.87 autoMR P 1
7 56 22.5 3.92 21.6 3.80 21.5 3.64 autoMR P 1
7 57 23.2 4.62 21.4 3.69 21.1 3.60 autoMR P 1
7 58 23.9 4.43 23.6 4.11 23.1 4.14 autoMR P 1
7 59 22.3 4.08 22.2 3.79 21.9 4.06 autoMR P 1
7 60 23.3 4.10 22.5 3.98 22.2 3.97 autoMR P 1
7 61 24.7 4.22 24.6 4.87 21.6 4.42 autoMR P 1
7 62 23.0 4.30 22.3 4.15 21.1 3.87 autoMR P 1
7 63 23.9 4.42 23.2 4.28 21.8 3.83 autoMR P 1
7 64 24.1 4.34 23.1 3.96 22.1 3.76 autoMR P 1
7 65 23.9 4.67 20.8 3.54 20.8 3.92 autoMR P 1
7 66 25.0 4.71 22.1 4.04 20.9 3.82 autoMR P 1
7 67 22.1 3.87 22.0 3.99 22.0 4.00 autoMR P 1
7 68 26.2 5.00 23.0 4.10 22.4 3.95 autoMR P 1
7 69 24.0 4.38 22.1 4.03 21.0 3.99 autoMR P 1
7 70 22.2 4.16 22.1 4.22 20.9 3.74 autoMR P 1
7 71 23.2 4.70 22.4 3.98 20.4 3.67 autoMR P 1
7 72 20.7 3.75 20.5 3.71 20.5 3.56 autoMR P 1
7 73 25.8 4.89 21.9 3.93 21.1 3.80 autoMR P 1
7 74 26.0 4.82 22.4 4.17 22.0 3.88 autoMR P 1
7 75 22.0 3.83 20.4 3.88 20.3 3.72 autoMR P 1
7 76 25.1 4.80 23.0 4.25 22.0 3.86 autoMR P 1
7 77 23.7 4.36 23.5 4.54 21.8 3.80 autoMR P 1
7 78 21.2 4.14 20.6 3.65 20.5 4.15 autoMR P 1
7 79 25.6 5.15 24.4 4.57 22.7 4.18 autoMR P 1
7 80 20.5 3.82 20.3 3.87 20.2 3.80 autoMR P 1
7 81 23.7 4.51 22.5 3.95 21.8 4.11 autoMR P 1
7 82 21.6 4.19 21.3 4.01 20.2 3.51 autoMR P 1
7 83 23.9 4.88 23.3 4.79 23.1 4.19 autoMR P 1
7 84 23.2 4.51 22.4 4.56 20.7 3.76 autoMR P 1
7 85 20.7 4.04 20.6 3.91 19.9 3.67 autoMR P 1
7 86 23.9 4.41 23.2 4.69 21.9 4.56 autoMR P 1
7 87 22.9 4.52 22.9 4.35 19.7 3.79 autoMR P 1
--- ---
8 1 29.1 4.45 28.5 4.32 26.2 3.93 autoMR P 1
8 2 30.9 4.77 29.5 4.61 28.6 4.45 autoMR P 1
8 3 27.0 3.97 26.6 4.30 26.4 3.99 autoMR P 1
8 4 30.0 4.69 27.0 4.12 26.9 4.13 autoMR P 1
8 5 26.2 4.31 25.5 4.05 24.0 3.76 autoMR P 1
8 6 26.3 4.29 26.0 4.02 23.9 3.60 autoMR P 1
8 7 28.8 5.27 27.9 4.68 26.1 4.30 autoMR P 1
8 8 26.7 4.50 25.4 4.04 25.3 4.17 autoMR P 1
8 9 27.2 4.56 26.0 4.26 25.2 4.16 autoMR P 1
8 10 28.7 5.40 27.0 4.64 25.8 4.06 autoMR P 1
8 11 26.2 4.33 24.8 4.23 23.9 3.96 autoMR P 1
8 12 27.6 5.21 25.4 4.22 24.8 4.20 autoMR P 1
8 13 32.9 5.89 27.1 4.58 25.5 4.30 autoMR P 1
8 14 25.1 4.10 24.4 4.12 22.8 3.62 autoMR P 1
8 15 25.6 4.43 23.7 3.87 23.7 4.00 autoMR P 1
8 16 25.6 4.34 25.3 4.56 24.7 4.25 autoMR P 1
8 17 25.8 4.42 25.1 4.22 25.1 4.41 autoMR P 1
8 18 24.2 4.46 23.7 3.97 22.6 4.21 autoMR P 1
8 19 25.5 4.53 23.7 4.23 23.6 3.77 autoMR P 1
8 20 24.7 4.51 24.6 4.47 24.4 4.06 autoMR P 1
8 21 28.0 5.12 27.3 4.40 26.4 4.56 autoMR P 1
8 22 26.9 4.83 26.0 4.79 24.0 4.11 autoMR P 1
8 23 23.6 3.96 23.4 3.81 22.5 3.83 autoMR P 1
8 24 24.5 4.11 22.3 3.83 21.6 3.61 autoMR P 1
8 25 25.0 4.48 23.3 3.82 23.3 3.94 autoMR P 1
8 26 25.1 4.36 25.0 4.20 24.5 4.15 autoMR P 1
8 27 22.3 3.83 21.5 3.59 21.0 3.36 autoMR P 1
8 28 27.2 5.07 25.9 4.62 23.9 4.17 autoMR P 1
8 29 24.1 4.09 21.7 3.76 20.9 3.58 autoMR P 1
8 30 24.7 4.82 23.7 4.22 23.1 4.15 autoMR P 1
8 31 26.3 4.42 24.8 4.22 21.8 3.69 autoMR P 1
8 32 25.8 4.71 24.5 4.05 23.0 3.91 autoMR P 1
8 33 26.0 4.50 24.2 4.20 23.4 3.86 autoMR P 1
8 34 26.5 4.83 24.8 4.31 23.5 4.25 autoMR P 1
8 35 27.0 5.07 26.0 4.29 24.3 4.30 autoMR P 1
8 36 25.2 4.75 24.7 4.28 23.7 4.27 autoMR P 1
8 37 23.9 4.09 23.4 4.17 23.4 4.12 autoMR P 1
8 38 22.5 3.90 20.6 3.67 20.3 3.47 autoMR P 1
8 39 25.1 4.55 23.2 4.09 23.0 3.92 autoMR P 1
8 40 21.6 3.69 21.3 3.75 21.1 3.80 autoMR P 1
8 41 24.0 4.27 23.9 4.18 22.7 4.12 autoMR P 1
8 42 27.1 4.92 23.6 4.23 22.3 3.98 autoMR P 1
8 43 25.7 4.61 25.2 4.92 24.9 4.42 autoMR P 1
8 44 22.7 3.85 22.5 3.72 22.5 3.78 autoMR P 1
8 45 25.2 4.72 21.6 3.84 21.6 3.84 autoMR P 1
8 46 25.3 4.50 24.8 4.33 22.9 3.90 autoMR P 1
8 47 24.7 4.50 24.4 4.44 24.2 4.66 autoMR P 1
8 48 24.0 4.53 23.4 4.29 23.3 4.14 autoMR P 1
8 49 26.0 5.19 23.2 4.30 21.2 3.86 autoMR P 1
8 50 25.6 4.69 25.6 4.95 23.9 4.19 autoMR P 1
8 51 25.4 4.63 23.5 4.21 23.0 4.22 autoMR P 1
8 52 23.5 4.80 22.8 4.23 22.3 3.81 autoMR P 1
8 53 25.3 4.44 22.7 4.07 21.7 3.79 autoMR P 1
8 54 23.2 4.17 21.8 4.01 21.6 3.75 autoMR P 1
8 55 23.8 4.38 22.4 3.89 21.5 3.69 autoMR P 1
8 56 23.5 4.11 23.0 4.06 21.0 3.63 autoMR P 1
8 57 22.7 3.96 22.4 3.87 22.4 4.01 autoMR P 1
8 58 23.0 4.12 21.8 3.74 21.0 3.55 autoMR P 1
8 59 25.5 4.82 23.3 4.43 22.9 4.04 autoMR P 1
8 60 22.2 3.95 22.0 3.96 20.7 3.81 autoMR P 1
8 61 25.4 4.74 23.9 4.63 22.9 3.89 autoMR P 1
8 62 22.7 4.01 22.2 4.06 22.1 4.03 autoMR P 1
8 63 25.1 4.43 22.6 4.06 22.1 4.13 autoMR P 1
8 64 23.0 4.02 20.9 3.88 20.6 3.53 autoMR P 1
8 65 25.7 4.88 24.3 4.59 23.4 4.13 autoMR P 1
8 66 26.6 5.19 22.3 4.12 22.1 3.91 autoMR P 1
8 67 22.2 3.91 21.8 3.76 20.7 3.60 autoMR P 1
8 68 22.9 4.11 22.3 4.07 21.8 3.86 autoMR P 1
8 69 22.2 4.13 22.2 4.09 22.1 3.98 autoMR P 1
8 70 23.0 4.16 21.2 3.95 20.7 3.89 autoMR P 1
8 71 22.9 4.24 22.3 3.95 21.4 3.80 autoMR P 1
8 72 25.0 4.61 24.1 4.46 23.5 4.32 autoMR P 1
8 73 23.2 4.43 22.8 4.21 22.2 4.11 autoMR P 1
8 74 23.3 4.25 21.1 3.69 21.1 3.75 autoMR P 1
8 75 25.6 4.78 23.0 4.29 22.3 3.91 autoMR P 1
8 76 22.2 4.00 20.6 3.74 20.4 3.89 autoMR P 1
8 77 25.3 4.94 24.3 4.61 21.0 3.87 autoMR P 1
8 78 23.3 4.31 22.8 4.03 22.2 3.86 autoMR P 1
8 79 22.7 4.08 21.5 3.97 21.0 3.80 autoMR P 1
8 80 24.5 4.54 22.5 3.89 22.2 4.01 autoMR P 1
8 81 24.2 4.42 22.7 4.12 22.0 4.14 autoMR P 1
8 82 27.6 5.15 21.3 3.79 20.9 3.83 autoMR P 1
8 83 22.9 3.88 22.6 4.11 22.3 3.84 autoMR P 1
8 84 24.9 4.40 22.0 4.08 21.9 4.08 autoMR P 1
8 85 22.6 4.77 21.8 4.19 21.0 4.02 autoMR P 1
8 86 20.4 3.88 20.1 3.81 19.8 3.63 autoMR P 1
8 87 25.0 4.61 23.5 4.25 23.2 4.24 autoMR P 1
8 88 20.2 3.52 20.0 3.56 19.7 3.55 autoMR P 1
8 89 22.2 4.18 21.7 4.43 21.1 4.28 autoMR P 1
8 90 23.6 4.33 21.6 4.00 21.4 3.82 autoMR P 1
8 91 21.4 3.91 20.9 3.87 20.5 3.68 autoMR P 1
8 92 22.6 4.37 21.8 3.90 21.1 3.97 autoMR P 1
8 93 22.6 4.25 21.9 3.97 21.9 4.14 autoMR P 1
8 94 22.7 4.05 20.7 3.94 20.3 3.82 autoMR P 1
8 95 23.2 4.45 22.7 4.37 22.5 4.53 autoMR P 1
8 96 21.5 4.07 20.8 4.40 20.7 3.99 autoMR P 1
8 97 23.8 4.50 23.0 4.23 20.5 3.70 autoMR P 1
8 98 24.5 4.71 22.3 4.31 20.7 3.93 autoMR P 1
8 99 23.5 4.73 20.8 4.41 19.5 3.64 autoMR P 1
8 100 21.3 3.97 20.7 3.86 20.1 3.84 autoMR P 1
8 101 21.9 4.40 20.9 4.14 20.1 4.03 autoMR P 1
8 102 22.9 4.69 22.7 4.35 21.8 3.96 autoMR P 1
8 103 21.9 4.27 21.4 4.02 21.1 4.05 autoMR P 1
--- ---
9 1 26.7 3.94 24.9 3.53 24.9 3.70 autoMR P 1
9 2 27.0 4.11 26.5 4.15 25.5 3.69 autoMR P 1
9 3 25.5 3.88 24.6 3.85 24.6 3.83 autoMR P 1
9 4 27.5 4.46 26.7 4.11 26.4 3.94 autoMR P 1
9 5 26.6 4.45 26.2 4.20 24.4 3.71 autoMR P 1
9 6 27.4 4.27 25.0 3.84 24.5 3.89 autoMR P 1
9 7 24.7 3.78 23.6 3.62 23.6 3.83 autoMR P 1
9 8 28.0 4.57 28.0 4.98 23.0 3.72 autoMR P 1
9 9 26.4 4.27 25.5 4.00 24.1 3.84 autoMR P 1
9 10 25.8 4.24 25.6 4.05 24.2 3.76 autoMR P 1
9 11 25.1 4.11 24.9 4.02 24.0 3.92 autoMR P 1
9 12 31.4 5.52 27.6 4.52 27.1 4.32 autoMR P 1
9 13 26.7 4.41 25.4 4.32 24.4 3.87 autoMR P 1
9 14 24.3 4.10 23.7 3.92 23.1 3.65 autoMR P 1
9 15 26.0 4.34 25.3 4.09 23.8 3.79 autoMR P 1
9 16 26.3 4.91 26.0 4.32 22.2 3.61 autoMR P 1
9 17 25.2 4.20 23.6 3.96 23.3 3.76 autoMR P 1
9 18 24.1 4.23 23.8 4.20 22.5 3.68 autoMR P 1
9 19 28.8 4.97 23.8 3.71 22.9 3.72 autoMR P 1
9 20 29.4 5.25 25.7 4.19 24.4 3.91 autoMR P 1
9 21 25.1 4.25 24.9 3.99 24.5 3.98 autoMR P 1
9 22 25.9 4.49 25.2 4.33 23.7 3.98 autoMR P 1
9 23 24.3 4.39 23.2 3.64 22.6 4.14 autoMR P 1
9 24 24.6 4.58 22.5 3.66 21.6 3.62 autoMR P 1
9 25 26.1 4.55 24.3 4.12 22.8 3.94 autoMR P 1
9 26 26.2 4.38 24.7 4.21 23.3 3.73 autoMR P 1
9 27 26.1 4.44 25.1 4.32 23.9 4.03 autoMR P 1
9 28 25.3 4.32 24.8 4.36 23.7 4.02 autoMR P 1
9 29 27.5 4.82 23.9 4.06 23.1 3.84 autoMR P 1
9 30 24.6 4.34 24.5 4.22 23.3 3.99 autoMR P 1
9 31 23.8 4.00 22.8 4.12 22.7 4.03 autoMR P 1
9 32 24.9 4.39 23.7 4.19 22.8 4.07 autoMR P 1
9 33 23.8 4.22 22.9 4.02 22.8 4.04 autoMR P 1
9 34 26.9 4.96 24.5 4.34 23.3 4.23 autoMR P 1
9 35 26.6 4.83 26.2 4.81 24.8 4.47 autoMR P 1
9 36 23.4 4.29 22.9 3.91 21.8 3.68 autoMR P 1
9 37 25.4 4.66 23.5 4.09 23.4 3.99 autoMR P 1
9 38 23.4 4.01 21.7 3.54 21.5 3.65 autoMR P 1
9 39 22.9 3.94 20.6 3.74 20.1 3.54 autoMR P 1
9 40 24.1 4.32 23.2 4.12 22.2 3.87 autoMR P 1
9 41 24.2 4.36 22.4 3.66 21.9 3.63 autoMR P 1
9 42 24.8 4.57 23.6 4.13 22.4 3.94 autoMR P 1
9 43 23.9 4.21 23.0 3.98 22.3 3.98 autoMR P 1
9 44 30.7 5.74 25.7 4.58 24.6 4.29 autoMR P 1
9 45 26.4 4.71 21.8 3.75 21.6 3.47 autoMR P 1
9 46 25.4 4.64 23.7 4.18 22.2 3.77 autoMR P 1
9 47 27.9 5.20 22.6 3.88 22.2 4.07 autoMR P 1
9 48 23.7 4.23 21.2 3.59 21.0 3.70 autoMR P 1
9 49 24.4 4.45 24.3 4.29 21.2 3.73 autoMR P 1
9 50 23.9 4.25 22.9 4.01 22.8 4.12 autoMR P 1
9 51 25.7 4.89 25.0 4.48 23.7 4.10 autoMR P 1
9 52 22.0 3.91 21.7 3.91 21.1 3.75 autoMR P 1
9 53 25.6 4.63 23.1 4.36 22.1 3.62 autoMR P 1
9 54 24.4 4.44 24.0 4.08 23.0 3.99 autoMR P 1
9 55 24.1 4.31 23.7 4.28 22.6 4.15 autoMR P 1
9 56 24.3 4.45 21.9 3.98 21.8 4.31 autoMR P 1
9 57 27.5 5.00 24.6 4.38 22.3 3.76 autoMR P 1
9 58 21.7 3.71 21.6 4.06 20.1 3.29 autoMR P 1
9 59 24.9 4.57 23.0 4.06 22.2 3.95 autoMR P 1
9 60 24.6 4.41 24.4 4.93 21.3 3.83 autoMR P 1
9 61 23.6 4.24 21.5 3.85 21.1 3.76 autoMR P 1
9 62 29.3 5.66 25.8 4.65 22.1 3.84 autoMR P 1
9 63 23.8 4.30 23.8 4.48 23.5 4.37 autoMR P 1
9 64 26.0 4.81 22.2 3.89 21.7 3.80 autoMR P 1
9 65 25.3 4.71 22.8 4.10 22.0 4.13 autoMR P 1
9 66 27.8 5.34 23.0 4.07 22.6 3.98 autoMR P 1
9 67 22.8 4.37 22.6 3.93 20.8 3.63 autoMR P 1
9 68 24.0 4.44 23.0 4.12 22.3 4.24 autoMR P 1
9 69 22.9 4.27 22.4 4.13 22.3 3.91 autoMR P 1
9 70 22.5 4.22 21.7 4.10 21.2 3.76 autoMR P 1
9 71 22.3 4.01 21.8 4.03 21.7 3.89 autoMR P 1
9 72 22.2 3.95 22.0 4.10 20.3 3.58 autoMR P 1
9 73 30.4 5.97 - - - - autoMR P 1
9 74 22.8 4.14 22.5 4.19 22.4 4.26 autoMR P 1
9 75 23.2 4.38 21.9 3.97 21.2 3.82 autoMR P 1
9 76 27.6 5.07 21.0 3.62 20.5 3.57 autoMR P 1
9 77 24.4 4.46 22.9 4.29 21.8 3.73 autoMR P 1
9 78 22.7 4.06 22.2 4.01 21.8 4.29 autoMR P 1
9 79 27.2 5.19 25.1 4.47 23.9 4.36 autoMR P 1
9 80 26.0 4.95 25.5 4.68 22.1 3.90 autoMR P 1
9 81 21.9 4.03 21.3 3.75 21.2 3.78 autoMR P 1
9 82 22.9 4.27 22.9 4.15 22.5 4.26 autoMR P 1
9 83 26.7 4.89 21.6 3.81 20.6 3.82 autoMR P 1
9 84 25.0 4.61 24.4 5.05 21.0 3.88 autoMR P 1
9 85 20.8 4.01 20.5 3.80 20.2 3.81 autoMR P 1
9 86 24.0 4.47 23.9 4.52 22.1 4.06 autoMR P 1
9 87 24.7 4.42 24.5 4.61 24.5 4.45 autoMR P 1
9 88 26.7 5.13 23.2 4.35 23.2 4.42 autoMR P 1
9 89 21.5 3.90 21.4 4.02 21.4 3.83 autoMR P 1
9 90 22.9 4.47 22.3 4.27 22.0 4.20 autoMR P 1
9 91 26.7 4.91 22.5 4.10 21.6 3.76 autoMR P 1
9 92 22.7 4.27 21.8 4.04 20.8 3.78 autoMR P 1
9 93 22.6 4.26 21.1 4.12 20.4 3.74 autoMR P 1
9 94 30.6 5.98 21.7 4.04 - - autoMR P 1
9 95 23.4 4.17 22.8 4.16 22.6 4.10 autoMR P 1
9 96 24.2 4.62 22.8 4.43 22.2 4.16 autoMR P 1
9 97 28.0 5.52 22.1 3.99 21.8 3.93 autoMR P 1
9 98 21.6 3.95 21.2 3.86 19.9 3.61 autoMR P 1
9 99 30.3 6.05 23.1 4.27 - - autoMR P 1
9 100 22.7 4.29 22.1 4.14 21.5 3.96 autoMR P 1
9 101 23.8 4.66 22.1 3.92 20.6 4.08 autoMR P 1
9 102 23.4 4.30 21.3 3.78 19.8 3.82 autoMR P 1
9 103 21.7 4.03 20.6 3.85 19.9 3.69 autoMR P 1
9 104 21.9 3.93 21.8 3.90 21.5 3.89 autoMR P 1
9 105 23.5 4.37 22.4 4.00 22.0 4.08 autoMR P 1
9 106 23.3 4.30 21.9 3.95 21.5 4.08 autoMR P 1
9 107 20.9 3.79 20.3 3.93 20.2 3.89 autoMR P 1
9 108 21.8 4.29 19.2 3.58 19.1 3.42 autoMR P 1
9 109 19.9 3.57 19.9 3.69 19.7 3.74 autoMR P 1
9 110 24.0 4.59 23.8 4.61 23.5 4.57 autoMR P 1
9 111 23.7 4.40 20.4 3.82 19.4 3.70 autoMR P 1
9 112 22.3 4.19 22.3 4.27 19.9 3.80 autoMR P 1
9 113 23.8 4.29 22.4 4.23 22.0 3.95 autoMR P 1
9 114 23.5 4.35 21.6 4.15 21.5 4.30 autoMR P 1
9 115 21.8 3.93 21.3 4.00 20.3 3.81 autoMR P 1
9 116 20.3 3.87 20.0 3.74 19.8 3.55 autoMR P 1
--- ---
10 1 33.1 5.12 29.5 4.19 29.3 4.38 autoMR P 1
10 2 28.6 4.35 28.5 4.25 27.7 4.06 autoMR P 1
10 3 27.6 4.10 27.6 4.20 27.2 4.04 autoMR P 1
10 4 27.0 4.05 26.2 3.91 26.1 4.21 autoMR P 1
10 5 27.7 4.66 27.1 4.31 26.5 4.16 autoMR P 1
10 6 27.7 4.42 26.5 4.17 25.6 4.11 autoMR P 1
10 7 27.9 4.49 26.5 4.24 25.8 3.97 autoMR P 1
10 8 27.0 4.56 26.0 4.13 24.9 3.94 autoMR P 1
10 9 27.1 4.39 25.3 3.93 24.8 3.99 autoMR P 1
10 10 32.2 5.45 26.6 4.34 26.2 4.20 autoMR P 1
10 11 26.2 4.28 25.9 4.04 25.2 4.01 autoMR P 1
10 12 26.1 4.23 25.4 4.06 25.3 4.17 autoMR P 1
10 13 28.3 5.11 26.1 4.44 24.3 4.19 autoMR P 1
10 14 31.8 5.61 26.9 4.48 24.1 4.31 autoMR P 1
10 15 23.1 3.92 22.9 3.92 22.5 3.67 autoMR P 1
10 16 24.9 3.93 24.3 3.97 23.3 4.21 autoMR P 1
10 17 29.6 5.35 27.1 4.54 25.0 4.18 autoMR P 1
10 18 26.7 4.72 25.9 4.23 25.1 4.20 autoMR P 1
10 19 27.6 4.93 25.9 4.37 23.6 3.82 autoMR P 1
10 20 26.1 4.59 24.1 4.00 23.9 4.19 autoMR P 1
10 21 24.3 4.00 23.1 3.68 23.0 3.78 autoMR P 1
10 22 24.1 4.17 23.8 4.01 23.0 3.95 autoMR P 1
10 23 28.0 5.16 25.4 4.35 24.7 4.44 autoMR P 1
10 24 30.2 5.40 24.0 4.02 23.0 3.73 autoMR P 1
10 25 27.8 5.05 24.8 4.47 23.4 4.13 autoMR P 1
10 26 23.7 3.93 23.5 4.00 23.2 3.82 autoMR P 1
10 27 25.1 4.27 24.2 4.30 23.9 4.09 autoMR P 1
10 28 26.2 4.62 25.2 4.35 22.7 4.07 autoMR P 1
10 29 25.1 4.46 24.7 4.51 24.7 4.33 autoMR P 1
10 30 24.7 4.27 22.9 3.90 22.7 3.93 autoMR P 1
10 31 27.1 5.08 23.9 4.17 23.8 4.16 autoMR P 1
10 32 24.3 4.40 23.4 4.25 22.7 3.94 autoMR P 1
10 33 24.8 4.26 24.6 4.38 24.2 4.22 autoMR P 1
10 34 25.0 4.39 24.1 4.33 23.8 4.15 autoMR P 1
10 35 25.7 4.60 25.2 4.52 24.5 4.23 autoMR P 1
10 36 26.6 4.66 24.5 4.48 23.5 4.24 autoMR P 1
10 37 25.9 4.71 23.1 4.65 21.7 4.01 autoMR P 1
10 38 24.8 4.54 24.2 4.22 24.1 4.11 autoMR P 1
10 39 24.0 4.14 23.9 4.15 23.0 3.92 autoMR P 1
10 40 27.4 5.12 25.9 4.64 24.0 4.24 autoMR P 1
10 41 25.4 4.56 25.4 4.56 25.0 4.53 autoMR P 1
10 42 23.6 4.30 23.4 4.21 23.0 3.98 autoMR P 1
10 43 24.2 4.51 21.8 3.81 21.6 3.90 autoMR P 1
10 44 29.6 5.54 27.8 5.04 24.6 4.85 autoMR P 1
10 45 24.6 4.53 24.6 4.61 21.8 3.89 autoMR P 1
10 46 29.2 5.59 25.7 4.58 24.5 4.43 autoMR P 1
10 47 24.0 4.30 23.2 3.81 23.1 4.07 autoMR P 1
10 48 22.1 3.89 21.6 3.77 20.9 3.56 autoMR P 1
10 49 21.6 3.75 21.6 3.88 21.5 3.68 autoMR P 1
10 50 26.1 4.90 24.7 4.66 24.6 4.46 autoMR P 1
10 51 25.3 4.68 24.6 4.52 23.0 4.05 autoMR P 1
10 52 28.3 5.31 27.9 5.16 22.9 4.26 autoMR P 1
10 53 25.7 4.79 24.5 4.74 23.3 4.45 autoMR P 1
10 54 23.6 4.25 23.3 4.18 22.5 3.98 autoMR P 1
10 55 21.6 3.90 21.0 3.64 20.9 3.64 autoMR P 1
10 56 23.4 4.31 21.1 3.89 20.9 3.78 autoMR P 1
10 57 25.6 4.63 24.2 4.32 23.1 4.17 autoMR P 1
10 58 22.5 4.07 20.8 3.55 20.4 3.64 autoMR P 1
10 59 28.1 5.06 26.4 5.12 22.4 3.82 autoMR P 1
10 60 24.9 4.64 23.0 4.21 21.0 3.80 autoMR P 1
10 61 26.2 5.01 26.1 5.03 24.7 4.73 autoMR P 1
10 62 25.5 4.56 23.5 4.22 22.1 3.98 autoMR P 1
10 63 25.4 4.84 24.7 4.65 23.9 4.30 autoMR P 1
10 64 22.5 3.94 22.2 3.88 22.1 3.84 autoMR P 1
10 65 27.9 5.27 24.3 4.63 23.1 4.28 autoMR P 1
10 66 25.7 4.48 24.4 4.53 24.1 4.39 autoMR P 1
10 67 21.8 3.97 20.2 3.32 20.0 3.48 autoMR P 1
10 68 23.4 4.23 23.4 4.21 22.8 4.15 autoMR P 1
10 69 23.5 4.51 21.6 3.89 21.3 3.90 autoMR P 1
10 70 24.4 4.41 22.7 4.28 21.5 3.80 autoMR P 1
10 71 27.2 4.99 23.5 4.81 20.7 3.86 autoMR P 1
10 72 25.8 4.95 24.0 4.58 22.8 4.27 autoMR P 1
10 73 28.4 5.22 23.1 4.12 21.7 3.80 autoMR P 1
10 74 27.1 5.28 24.3 4.28 23.9 4.47 autoMR P 1
10 75 20.7 4.14 20.6 3.91 20.4 3.88 autoMR P 1
10 76 25.7 4.71 23.1 4.54 21.7 4.01 autoMR P 1
10 77 24.2 4.60 22.2 4.07 20.6 3.76 autoMR P 1
10 78 26.1 4.87 25.6 5.05 24.6 4.72 autoMR P 1
10 79 22.6 4.18 22.5 4.10 21.4 3.88 autoMR P 1
10 80 22.8 4.40 21.4 4.09 20.8 3.85 autoMR P 1
10 81 25.9 5.13 24.7 4.41 21.4 3.89 autoMR P 1
10 82 24.9 4.73 21.8 3.95 21.0 3.69 autoMR P 1
10 83 23.6 4.23 22.8 4.27 22.7 4.25 autoMR P 1
10 84 23.6 4.35 20.9 4.09 19.5 3.59 autoMR P 1
10 85 27.0 4.97 22.7 4.00 21.9 4.03 autoMR P 1
10 86 26.5 5.00 21.6 4.08 20.1 3.57 autoMR P 1
10 87 23.2 4.36 22.3 4.31 22.2 4.05 autoMR P 1
10 88 19.9 3.62 19.4 3.45 19.3 3.58 autoMR P 1
10 89 24.3 4.68 21.3 4.06 21.2 3.91 autoMR P 1
10 90 23.1 4.39 22.3 4.06 22.0 4.09 autoMR P 1
10 91 23.7 4.47 21.5 4.07 20.9 3.87 autoMR P 1
10 92 22.3 4.25 21.3 4.08 20.7 3.97 autoMR P 1
10 93 21.9 4.13 21.6 4.00 20.4 3.83 autoMR P 1
10 94 23.6 4.54 23.2 4.55 21.4 4.09 autoMR P 1
10 95 25.8 4.79 22.0 3.91 21.1 3.84 autoMR P 1
10 96 24.6 4.90 23.3 4.54 22.0 4.12 autoMR P 1
--- ---
11 1 29.0 4.15 27.7 3.96 27.5 3.94 autoMR P 1
11 2 29.1 4.38 28.6 4.20 28.0 4.16 autoMR P 1
11 3 28.0 4.08 28.0 4.23 27.4 4.14 autoMR P 1
11 4 27.8 4.25 27.1 4.20 25.9 4.00 autoMR P 1
11 5 30.0 4.89 27.5 4.26 26.8 3.99 autoMR P 1
11 6 25.6 4.02 25.6 4.13 24.7 4.03 autoMR P 1
11 7 24.7 3.94 23.5 3.52 23.5 3.78 autoMR P 1
11 8 23.6 3.97 23.1 4.00 22.7 3.65 autoMR P 1
11 9 29.3 5.05 27.7 4.63 25.6 4.20 autoMR P 1
11 10 23.1 3.61 23.1 3.61 23.0 3.86 autoMR P 1
11 11 24.5 3.92 23.6 4.02 23.5 3.80 autoMR P 1
11 12 25.9 4.61 24.7 4.12 24.2 3.98 autoMR P 1
11 13 30.5 5.60 28.2 4.85 25.3 4.04 autoMR P 1
11 14 28.5 4.96 25.4 4.51 25.4 4.32 autoMR P 1
11 15 30.6 5.53 26.6 4.51 24.6 4.01 autoMR P 1
11 16 27.6 4.84 24.2 3.95 23.3 3.80 autoMR P 1
11 17 27.2 4.72 25.4 4.41 23.6 3.78 autoMR P 1
11 18 28.3 5.18 25.7 4.36 25.7 4.45 autoMR P 1
11 19 30.7 5.55 27.5 4.86 24.7 4.04 autoMR P 1
11 20 32.2 5.95 26.5 4.54 - - autoMR P 1
11 21 28.0 5.04 26.3 4.62 23.2 3.92 autoMR P 1
11 22 26.1 4.46 25.2 4.37 24.7 4.24 autoMR P 1
11 23 27.9 4.92 24.3 4.17 23.2 3.86 autoMR P 1
11 24 24.0 3.98 23.2 3.82 23.1 3.81 autoMR P 1
11 25 23.2 4.21 22.3 3.97 21.3 3.67 autoMR P 1
11 26 24.5 4.21 23.4 4.08 23.2 3.86 autoMR P 1
11 27 27.1 4.79 25.3 4.43 23.1 3.80 autoMR P 1
11 28 25.6 4.42 23.4 4.03 23.2 3.93 autoMR P 1
11 29 25.4 4.43 24.9 4.43 24.1 4.35 autoMR P 1
11 30 24.1 4.17 23.5 4.13 22.5 3.86 autoMR P 1
11 31 24.1 4.07 24.0 4.19 23.8 4.39 autoMR P 1
11 32 24.2 4.31 24.2 3.98 23.4 3.94 autoMR P 1
11 33 27.3 4.79 25.5 4.64 24.4 4.49 autoMR P 1
11 34 26.1 4.78 22.6 3.85 22.1 3.79 autoMR P 1
11 35 26.2 4.76 25.3 4.54 24.2 4.14 autoMR P 1
11 36 24.5 4.39 24.5 4.39 23.9 4.12 autoMR P 1
11 37 25.1 4.43 24.9 4.47 23.8 4.33 autoMR P 1
11 38 24.4 4.14 22.3 4.18 22.3 3.66 autoMR P 1
11 39 25.3 4.54 24.4 4.35 24.0 4.15 autoMR P 1
11 40 23.6 4.11 23.1 4.13 22.2 3.94 autoMR P 1
11 41 25.7 4.50 23.1 4.01 21.5 4.11 autoMR P 1
11 42 25.4 4.57 25.2 4.43 22.2 4.11 autoMR P 1
11 43 26.3 4.80 22.9 4.17 22.9 4.37 autoMR P 1
11 44 21.6 4.08 21.2 3.72 21.1 3.91 autoMR P 1
11 45 25.6 4.80 25.6 4.72 22.2 3.97 autoMR P 1
11 46 26.3 4.75 25.8 4.70 24.0 4.26 autoMR P 1
11 47 23.4 4.09 22.7 3.96 22.4 3.97 autoMR P 1
11 48 27.3 4.87 24.9 4.78 23.9 4.46 autoMR P 1
11 49 25.2 4.46 24.8 4.59 22.8 4.28 autoMR P 1
11 50 24.3 4.36 24.0 4.28 22.7 4.16 autoMR P 1
11 51 24.2 4.51 22.6 4.03 21.4 3.95 autoMR P 1
11 52 26.9 4.97 22.2 4.02 21.6 3.91 autoMR P 1
11 53 26.4 4.94 24.0 4.53 22.5 4.14 autoMR P 1
11 54 25.2 4.58 23.8 4.38 23.8 4.39 autoMR P 1
11 55 24.8 4.62 24.8 4.79 23.1 4.34 autoMR P 1
11 56 24.0 4.54 22.9 4.03 22.9 3.98 autoMR P 1
11 57 24.5 4.67 24.5 4.48 24.1 4.45 autoMR P 1
11 58 26.7 4.99 24.6 4.47 23.5 4.51 autoMR P 1
11 59 23.3 4.18 21.3 3.78 21.1 3.80 autoMR P 1
11 60 26.3 4.66 21.8 3.94 21.6 3.78 autoMR P 1
11 61 24.5 4.50 24.0 4.56 22.5 4.16 autoMR P 1
11 62 23.5 4.23 23.4 4.24 23.1 4.00 autoMR P 1
11 63 22.8 4.12 21.8 3.94 21.4 4.00 autoMR P 1
11 64 24.6 4.44 23.9 4.41 22.2 4.01 autoMR P 1
11 65 26.1 5.01 22.1 4.13 22.0 4.05 autoMR P 1
11 66 25.2 4.73 23.1 4.43 21.4 3.89 autoMR P 1
11 67 23.0 4.22 21.6 4.00 21.5 3.97 autoMR P 1
11 68 24.6 4.66 23.8 4.44 22.6 4.28 autoMR P 1
11 69 27.5 5.23 24.0 4.43 21.7 3.96 autoMR P 1
11 70 22.8 4.31 22.0 3.96 21.7 4.03 autoMR P 1
11 71 27.5 5.28 22.0 4.06 21.2 4.04 autoMR P 1
11 72 20.8 3.77 20.8 3.76 20.5 3.72 autoMR P 1
11 73 24.1 4.66 22.3 4.10 21.7 4.23 autoMR P 1
11 74 22.8 4.29 22.1 4.14 22.0 4.09 autoMR P 1
11 75 23.3 4.10 22.5 4.40 22.1 4.21 autoMR P 1
11 76 23.4 4.29 22.2 4.20 22.0 4.23 autoMR P 1
11 77 29.3 5.61 24.3 4.53 22.8 4.47 autoMR P 1
11 78 20.6 3.97 20.5 3.93 20.1 3.70 autoMR P 1
11 79 24.7 4.70 23.2 4.15 21.1 3.93 autoMR P 1
11 80 22.5 4.27 22.2 4.23 21.1 3.84 autoMR P 1
--- ---
12 1 25.3 4.39 24.9 4.21 24.8 4.66 autoMR P 1
12 2 24.6 4.07 24.4 3.91 24.0 4.16 autoMR P 1
12 3 26.5 5.05 24.1 4.12 23.8 4.15 autoMR P 1
12 4 27.9 4.90 26.1 4.43 23.0 3.63 autoMR P 1
12 5 24.6 4.67 24.0 4.18 24.0 4.02 autoMR P 1
12 6 29.1 5.31 25.7 4.46 25.0 4.21 autoMR P 1
12 7 26.2 4.51 24.1 3.96 23.0 4.03 autoMR P 1
12 8 28.8 5.16 23.7 3.90 23.1 4.09 autoMR P 1
12 9 30.9 5.66 23.7 4.13 22.0 3.89 autoMR P 1
12 10 25.4 4.37 23.9 4.19 23.4 3.93 autoMR P 1
12 11 23.7 3.82 23.4 4.29 23.2 4.11 autoMR P 1
12 12 24.1 4.13 22.8 4.27 22.4 4.04 autoMR P 1
12 13 25.3 4.62 24.7 4.34 24.4 4.31 autoMR P 1
12 14 29.1 5.63 24.9 4.31 23.3 4.16 autoMR P 1
12 15 22.9 4.54 22.8 3.99 22.3 4.16 autoMR P 1
12 16 23.4 4.29 22.5 3.82 22.1 3.79 autoMR P 1
12 17 24.7 4.53 24.0 4.20 23.6 4.26 autoMR P 1
12 18 24.2 4.54 22.8 4.04 21.9 4.04 autoMR P 1
12 19 22.5 4.16 22.1 3.95 22.0 4.27 autoMR P 1
12 20 26.4 5.11 25.6 4.66 21.8 3.93 autoMR P 1
12 21 23.4 4.62 22.7 4.04 22.4 3.90 autoMR P 1
12 22 24.9 4.74 23.0 4.16 22.4 4.01 autoMR P 1
12 23 24.2 4.59 23.7 4.38 23.3 4.22 autoMR P 1
12 24 24.2 4.62 22.2 3.98 21.7 3.76 autoMR P 1
12 25 26.0 4.75 24.2 4.39 23.5 4.48 autoMR P 1
12 26 25.6 4.90 25.0 4.67 22.8 4.22 autoMR P 1
12 27 25.1 4.99 22.8 4.22 22.4 4.08 autoMR P 1
12 28 22.9 4.13 22.1 4.26 22.0 4.21 autoMR P 1
12 29 23.1 4.11 22.0 4.09 20.7 3.57 autoMR P 1
12 30 23.6 4.18 22.4 4.03 21.0 3.96 autoMR P 1
12 31 24.5 4.65 23.9 4.66 23.5 4.25 autoMR P 1
12 32 26.2 5.03 22.0 4.26 21.9 4.09 autoMR P 1
12 33 25.5 4.86 23.7 4.44 22.5 4.28 autoMR P 1
12 34 22.8 4.19 22.0 4.06 21.3 3.52 autoMR P 1
12 35 22.1 3.95 21.6 4.26 21.3 3.81 autoMR P 1
12 36 28.7 5.59 21.1 3.83 20.9 3.88 autoMR P 1
12 37 25.7 4.92 25.1 4.65 21.3 3.77 autoMR P 1
12 38 24.3 4.69 23.1 4.38 21.1 3.76 autoMR P 1
12 39 22.9 4.17 22.8 4.29 21.5 4.23 autoMR P 1
12 40 24.3 4.64 23.6 4.37 21.6 4.02 autoMR P 1
12 41 22.5 4.35 21.6 4.06 20.5 3.72 autoMR P 1
12 42 28.1 5.61 23.7 4.72 22.9 4.39 autoMR P 1
12 43 22.3 4.27 21.3 3.87 20.9 4.00 autoMR P 1
12 44 24.0 4.63 22.3 4.29 21.9 4.01 autoMR P 1
12 45 24.2 4.58 23.1 4.27 21.2 3.91 autoMR P 1
12 46 22.6 4.59 21.6 4.29 21.1 3.99 autoMR P 1
12 47 23.1 4.53 22.8 4.28 21.7 4.19 autoMR P 1
12 48 21.8 4.20 21.5 3.99 21.4 4.25 autoMR P 1
12 49 23.0 4.37 22.4 4.36 21.1 3.97 autoMR P 1
12 50 23.3 4.44 21.6 4.38 21.2 3.83 autoMR P 1
--- ---
13 1 29.2 4.15 28.5 4.16 28.2 4.12 autoMR P 1
13 2 29.5 4.59 29.0 4.54 28.5 4.35 autoMR P 1
13 3 27.9 4.06 26.9 3.86 26.7 3.96 autoMR P 1
13 4 30.0 4.78 28.8 4.38 28.6 4.43 autoMR P 1
13 5 27.1 3.90 26.7 3.88 26.3 3.87 autoMR P 1
13 6 28.9 4.86 26.7 4.25 25.5 3.85 autoMR P 1
13 7 26.2 4.20 25.0 3.80 24.4 3.69 autoMR P 1
13 8 28.7 4.75 25.8 4.05 25.1 4.01 autoMR P 1
13 9 24.8 4.07 24.7 3.98 23.9 4.01 autoMR P 1
13 10 25.6 4.22 25.4 4.05 24.9 4.04 autoMR P 1
13 11 26.0 4.46 21.8 3.73 21.6 3.45 autoMR P 1
13 12 25.5 4.28 22.8 3.96 22.4 3.59 autoMR P 1
13 13 32.4 5.88 26.6 4.59 24.9 4.03 autoMR P 1
13 14 26.0 4.50 24.0 4.13 23.1 3.69 autoMR P 1
13 15 28.9 5.02 28.3 4.88 23.3 3.82 autoMR P 1
13 16 24.8 4.35 22.2 4.00 22.0 3.77 autoMR P 1
13 17 27.9 5.06 23.1 3.94 22.4 3.53 autoMR P 1
13 18 25.1 4.30 24.5 4.28 24.0 3.95 autoMR P 1
13 19 25.2 4.31 24.1 3.89 23.7 4.30 autoMR P 1
13 20 23.9 4.19 23.0 3.95 22.5 3.70 autoMR P 1
13 21 23.4 4.28 23.3 3.83 22.5 3.74 autoMR P 1
13 22 23.2 3.97 21.9 3.69 21.7 3.82 autoMR P 1
13 23 23.5 3.99 23.2 3.88 22.3 3.86 autoMR P 1
13 24 23.8 3.98 23.8 4.05 23.7 4.09 autoMR P 1
13 25 31.5 5.81 27.5 4.90 23.9 4.21 autoMR P 1
13 26 22.2 3.92 21.7 3.70 21.5 3.85 autoMR P 1
13 27 26.1 4.54 24.2 4.04 23.6 4.03 autoMR P 1
13 28 22.5 3.75 22.4 3.95 22.0 3.78 autoMR P 1
13 29 23.1 4.04 22.7 3.74 21.0 3.52 autoMR P 1
13 30 23.7 4.06 23.3 4.11 22.8 4.03 autoMR P 1
13 31 23.5 4.14 22.5 3.61 22.3 3.84 autoMR P 1
13 32 23.2 4.29 21.5 4.11 20.3 3.40 autoMR P 1
13 33 25.5 4.65 21.9 3.64 21.3 3.70 autoMR P 1
13 34 24.8 4.41 22.4 3.89 21.3 3.68 autoMR P 1
13 35 23.6 4.14 23.0 4.05 22.5 3.90 autoMR P 1
13 36 24.0 4.30 23.7 4.17 22.7 3.90 autoMR P 1
13 37 31.2 5.82 25.2 4.53 23.9 4.35 autoMR P 1
13 38 24.7 4.45 21.6 3.87 21.1 3.63 autoMR P 1
13 39 24.0 4.33 23.5 4.27 23.1 4.24 autoMR P 1
13 40 22.9 4.00 22.1 3.96 21.4 3.78 autoMR P 1
13 41 28.1 5.34 23.8 4.32 21.3 3.93 autoMR P 1
13 42 26.0 4.86 24.4 4.51 23.6 4.31 autoMR P 1
13 43 24.6 4.38 21.5 3.91 21.4 4.14 autoMR P 1
13 44 23.1 4.23 22.2 3.77 21.3 3.91 autoMR P 1
13 45 24.9 4.53 24.1 4.59 22.4 4.14 autoMR P 1
13 46 25.8 4.75 21.6 3.76 21.5 3.79 autoMR P 1
13 47 21.9 4.07 21.9 3.88 21.8 3.89 autoMR P 1
13 48 23.6 4.33 23.3 4.40 21.5 3.89 autoMR P 1
13 49 24.1 4.39 21.0 3.79 20.7 3.78 autoMR P 1
13 50 23.4 4.35 22.4 4.01 22.3 4.03 autoMR P 1
13 51 25.2 4.66 22.1 4.05 19.7 3.45 autoMR P 1
13 52 24.4 4.51 21.0 3.89 20.9 3.76 autoMR P 1
13 53 25.8 4.84 23.8 4.32 21.7 3.84 autoMR P 1
13 54 23.4 4.10 22.6 4.31 21.9 4.06 autoMR P 1
13 55 22.6 4.04 21.8 3.95 20.7 3.64 autoMR P 1
13 56 23.3 4.00 22.3 4.02 20.9 3.92 autoMR P 1
13 57 23.9 4.44 23.3 4.30 20.8 3.69 autoMR P 1
13 58 21.6 3.79 20.9 3.85 20.2 3.57 autoMR P 1
13 59 22.2 4.05 21.7 3.95 21.5 3.86 autoMR P 1
13 60 23.6 4.33 23.5 4.10 23.4 4.39 autoMR P 1
13 61 24.9 4.71 24.2 4.51 19.1 3.48 autoMR P 1
13 62 24.4 4.66 22.8 4.10 22.3 4.21 autoMR P 1
13 63 25.6 4.83 22.4 4.39 22.4 4.14 autoMR P 1
13 64 25.3 4.79 24.1 4.57 23.6 4.37 autoMR P 1
13 65 22.5 4.18 22.4 4.08 22.2 4.04 autoMR P 1
13 66 26.8 5.17 24.8 4.52 23.3 4.24 autoMR P 1
13 67 24.2 4.79 21.0 4.01 20.9 3.76 autoMR P 1
13 68 20.9 3.89 19.8 3.51 19.1 3.45 autoMR P 1
13 69 24.5 5.02 24.3 4.74 23.1 4.33 autoMR P 1
13 70 25.0 4.98 22.9 4.03 22.2 4.33 autoMR P 1
13 71 22.6 4.19 22.6 4.27 22.6 4.36 autoMR P 1
13 72 21.6 4.16 20.9 3.86 20.2 3.70 autoMR P 1
13 73 23.2 4.43 19.8 3.95 19.5 3.47 autoMR P 1
13 74 25.2 5.03 21.3 4.07 20.9 3.79 autoMR P 1
13 75 22.1 4.34 21.8 4.12 20.2 3.71 autoMR P 1
--- ---
14 1 27.7 4.68 26.1 4.02 25.5 4.06 autoMR P 1
14 2 30.3 5.43 27.5 4.39 27.1 4.21 autoMR P 1
14 3 25.2 4.11 23.7 4.11 23.6 3.85 autoMR P 1
14 4 25.9 4.63 24.3 4.51 23.4 3.97 autoMR P 1
14 5 25.9 4.58 24.6 4.03 24.5 4.24 autoMR P 1
14 6 26.3 4.71 24.9 4.04 23.5 3.99 autoMR P 1
14 7 25.6 4.55 24.8 4.01 22.4 3.86 autoMR P 1
14 8 25.5 4.54 24.0 4.26 23.4 4.06 autoMR P 1
14 9 24.3 4.20 23.5 3.71 23.4 4.11 autoMR P 1
14 10 24.3 4.40 22.7 4.33 21.8 3.86 autoMR P 1
14 11 25.5 4.47 24.3 4.27 24.3 4.17 autoMR P 1
14 12 26.7 4.88 23.0 4.15 23.0 3.81 autoMR P 1
14 13 28.7 5.31 23.9 4.28 23.3 4.09 autoMR P 1
14 14 24.4 4.36 24.2 4.34 23.5 3.83 autoMR P 1
14 15 28.4 5.04 27.4 5.17 24.1 4.27 autoMR P 1
14 16 29.2 5.57 27.8 5.26 21.2 3.91 autoMR P 1
14 17 25.3 4.43 23.2 4.08 22.7 3.88 autoMR P 1
14 18 23.0 4.04 21.4 3.83 20.9 3.73 autoMR P 1
14 19 23.7 4.22 23.5 4.27 22.6 3.73 autoMR P 1
14 20 28.8 5.71 25.1 4.42 24.3 4.35 autoMR P 1
14 21 25.4 4.70 22.6 3.88 22.5 3.85 autoMR P 1
14 22 25.5 4.63 24.6 4.42 23.4 4.43 autoMR P 1
14 23 27.6 5.26 22.2 3.83 21.9 4.12 autoMR P 1
14 24 25.2 4.64 22.1 3.90 21.9 3.65 autoMR P 1
14 25 22.2 4.20 20.4 3.71 20.0 3.87 autoMR P 1
14 26 28.2 5.43 25.0 4.51 24.9 4.79 autoMR P 1
14 27 23.7 4.53 23.1 3.99 22.9 4.22 autoMR P 1
14 28 23.6 4.20 22.7 4.30 22.4 4.19 autoMR P 1
14 29 24.5 4.46 23.2 4.36 21.7 3.95 autoMR P 1
14 30 26.2 5.16 22.5 4.24 21.0 3.82 autoMR P 1
14 31 25.5 4.67 24.7 4.80 23.3 4.32 autoMR P 1
14 32 23.8 4.61 23.0 4.06 22.5 4.22 autoMR P 1
14 33 25.0 4.51 23.1 4.30 22.4 4.59 autoMR P 1
14 34 21.9 3.96 21.6 4.01 20.0 3.68 autoMR P 1
14 35 22.0 4.02 21.2 4.04 20.8 3.78 autoMR P 1
14 36 21.7 4.01 21.0 3.85 19.8 3.64 autoMR P 1
14 37 24.1 4.59 22.2 4.27 22.1 4.05 autoMR P 1
14 38 21.7 3.94 20.8 3.79 20.5 3.69 autoMR P 1
14 39 21.5 4.00 21.2 4.02 20.3 3.69 autoMR P 1
14 40 25.7 4.79 25.5 5.00 21.7 4.04 autoMR P 1
14 41 20.9 4.02 20.7 3.90 20.0 3.45 autoMR P 1
14 42 23.7 4.27 23.0 4.49 22.7 4.25 autoMR P 1
14 43 26.0 5.13 23.3 4.27 21.7 4.26 autoMR P 1
14 44 23.4 4.41 21.8 4.49 21.0 4.05 autoMR P 1
14 45 22.3 4.13 21.1 4.08 21.0 4.05 autoMR P 1
14 46 21.3 3.99 21.3 4.21 21.2 4.07 autoMR P 1
14 47 23.7 4.91 22.0 4.34 21.7 3.99 autoMR P 1
14 48 26.1 5.22 25.4 4.78 21.7 4.20 autoMR P 1
--- ---
15 1 29.7 5.23 27.0 4.34 26.0 3.87 autoMR P 1
15 2 26.8 4.17 26.8 4.27 26.0 3.97 autoMR P 1
15 3 26.2 4.13 25.6 4.06 25.6 4.00 autoMR P 1
15 4 26.7 4.27 26.3 4.40 25.4 4.05 autoMR P 1
15 5 28.8 5.22 26.9 4.30 24.6 3.84 autoMR P 1
15 6 25.1 4.14 24.1 3.89 23.5 3.65 autoMR P 1
15 7 27.1 4.58 25.6 4.16 25.1 4.30 autoMR P 1
15 8 26.5 4.45 25.3 4.19 23.1 3.85 autoMR P 1
15 9 26.1 4.39 24.0 4.25 23.7 4.01 autoMR P 1
15 10 27.0 5.08 25.1 4.30 24.1 4.13 autoMR P 1
15 11 23.7 4.45 22.7 3.93 22.6 3.97 autoMR P 1
15 12 25.2 4.65 22.6 3.69 22.1 3.71 autoMR P 1
15 13 25.0 4.32 23.8 4.03 23.4 4.08 autoMR P 1
15 14 26.2 4.88 25.8 4.60 23.4 4.08 autoMR P 1
15 15 23.6 4.06 23.4 4.02 23.0 3.74 autoMR P 1
15 16 24.4 4.21 22.5 3.88 22.0 3.70 autoMR P 1
15 17 23.6 4.21 23.2 3.80 22.9 3.87 autoMR P 1
15 18 24.3 4.37 24.1 4.31 24.0 4.56 autoMR P 1
15 19 24.5 4.34 24.4 4.19 23.7 4.20 autoMR P 1
15 20 23.2 4.30 22.8 4.23 22.7 4.13 autoMR P 1
15 21 23.2 4.19 20.7 3.65 20.7 3.61 autoMR P 1
15 22 24.6 4.13 23.1 4.50 23.0 4.26 autoMR P 1
15 23 26.9 5.03 23.6 4.57 20.8 3.81 autoMR P 1
15 24 23.1 4.41 22.9 4.01 22.3 3.99 autoMR P 1
15 25 27.7 5.10 25.9 4.73 25.5 4.52 autoMR P 1
15 26 25.5 4.58 23.1 4.44 22.9 4.11 autoMR P 1
15 27 21.9 3.99 21.6 3.94 21.4 3.85 autoMR P 1
15 28 22.4 4.10 22.0 4.23 21.9 3.82 autoMR P 1
15 29 23.4 4.23 22.5 4.06 22.1 4.14 autoMR P 1
15 30 22.7 4.10 21.6 3.74 21.0 3.94 autoMR P 1
15 31 20.3 3.58 19.3 3.28 19.2 3.45 autoMR P 1
15 32 21.7 3.91 21.3 4.13 20.0 3.78 autoMR P 1
15 33 22.5 4.16 21.8 4.07 21.7 4.16 autoMR P 1
15 34 25.1 4.81 23.6 4.39 21.8 3.91 autoMR P 1
15 35 24.2 4.57 22.3 4.37 21.2 4.04 autoMR P 1
15 36 24.3 4.61 22.3 4.47 20.4 4.02 autoMR P 1
15 37 22.6 4.03 21.1 3.97 20.6 3.75 autoMR P 1
15 38 25.3 4.75 22.3 4.21 21.5 3.87 autoMR P 1
15 39 23.2 4.56 22.0 4.16 20.3 3.77 autoMR P 1
15 40 23.1 4.49 21.8 3.99 21.2 4.03 autoMR P 1
15 41 21.4 4.14 21.3 4.08 21.3 4.20 autoMR P 1
15 42 24.6 4.88 23.0 4.42 21.2 4.02 autoMR P 1
15 43 23.2 4.48 22.1 4.15 21.5 3.96 autoMR P 1
15 44 22.6 4.56 21.0 3.82 20.9 4.19 autoMR P 1
15 45 22.0 4.05 20.4 3.71 19.7 3.62 autoMR P 1
15 46 22.6 4.26 20.5 3.72 20.5 3.88 autoMR P 1
15 47 22.5 4.30 21.8 4.06 20.6 3.95 autoMR P 1
--- ---
16 1 26.5 4.58 25.4 4.23 25.3 4.24 autoMR P 1
16 2 27.2 4.71 24.5 4.16 23.3 3.73 autoMR P 1
16 3 25.9 4.26 23.9 4.23 23.5 3.88 autoMR P 1
16 4 24.9 4.24 24.0 4.07 23.9 4.17 autoMR P 1
16 5 26.3 4.56 25.4 4.42 24.1 4.18 autoMR P 1
16 6 26.1 4.35 22.7 3.64 22.6 3.62 autoMR P 1
16 7 26.1 4.74 22.5 3.72 21.6 3.59 autoMR P 1
16 8 25.9 4.50 23.0 4.12 22.9 3.79 autoMR P 1
16 9 22.7 3.86 22.0 3.92 21.5 3.76 autoMR P 1
16 10 25.0 4.32 23.8 3.87 23.0 4.03 autoMR P 1
16 11 23.4 3.92 22.5 3.82 22.2 3.94 autoMR P 1
16 12 25.7 4.59 24.2 4.11 23.4 3.89 autoMR P 1
16 13 24.7 4.30 23.9 4.19 23.7 4.08 autoMR P 1
16 14 26.8 4.69 24.0 4.13 23.7 4.05 autoMR P 1
16 15 22.9 3.86 22.5 3.90 22.4 3.62 autoMR P 1
16 16 25.1 4.49 23.2 4.19 22.6 3.93 autoMR P 1
16 17 25.3 4.54 22.0 3.76 21.4 3.81 autoMR P 1
16 18 22.3 3.91 21.4 3.71 20.8 3.65 autoMR P 1
16 19 23.5 4.09 21.8 3.80 21.5 3.74 autoMR P 1
16 20 24.5 4.31 24.2 4.28 23.7 4.40 autoMR P 1
16 21 24.1 4.51 22.8 4.25 22.7 3.79 autoMR P 1
16 22 24.1 4.43 23.2 4.06 22.2 3.82 autoMR P 1
16 23 21.5 3.59 21.5 3.61 21.1 3.94 autoMR P 1
16 24 25.1 4.75 22.1 4.12 21.9 3.94 autoMR P 1
16 25 22.4 3.94 22.3 4.01 21.6 3.98 autoMR P 1
16 26 22.0 3.91 21.8 3.74 21.6 4.13 autoMR P 1
16 27 25.9 4.99 23.5 4.22 21.8 4.11 autoMR P 1
16 28 23.7 4.27 22.9 4.06 21.6 4.10 autoMR P 1
16 29 22.0 4.12 21.8 4.25 21.5 3.86 autoMR P 1
16 30 23.8 4.11 22.7 4.24 21.1 3.52 autoMR P 1
16 31 23.4 4.43 23.2 4.33 22.4 3.85 autoMR P 1
16 32 23.1 4.14 21.8 3.96 21.1 3.90 autoMR P 1
16 33 22.3 4.06 22.0 3.97 21.6 4.06 autoMR P 1
16 34 25.1 4.63 22.5 4.17 21.6 3.98 autoMR P 1
16 35 21.6 3.90 21.5 3.98 20.9 3.81 autoMR P 1
16 36 21.7 4.01 21.3 3.77 20.9 3.57 autoMR P 1
16 37 21.4 3.98 21.2 3.90 20.8 3.98 autoMR P 1
16 38 24.4 4.49 22.9 4.07 22.4 4.13 autoMR P 1
16 39 24.0 4.44 21.3 3.75 21.2 3.70 autoMR P 1
16 40 23.6 4.43 23.3 4.36 21.4 4.05 autoMR P 1
16 41 23.5 4.37 21.6 4.01 21.1 3.95 autoMR P 1
16 42 27.0 5.03 22.0 4.12 21.7 4.17 autoMR P 1
16 43 24.1 4.51 22.1 3.96 21.5 3.80 autoMR P 1
16 44 23.6 4.47 21.8 4.05 19.7 3.62 autoMR P 1
16 45 22.7 4.17 21.9 4.57 21.4 4.06 autoMR P 1
16 46 23.1 4.46 22.6 4.35 22.6 4.18 autoMR P 1
16 47 21.2 4.24 20.8 4.02 20.7 3.96 autoMR P 1
16 48 21.7 4.17 20.6 4.06 19.9 3.78 autoMR P 1
16 49 21.1 3.94 21.0 4.02 20.9 3.88 autoMR P 1
16 50 21.6 4.01 21.2 4.48 19.6 3.61 autoMR P 1
16 51 23.4 4.48 20.9 3.91 20.7 3.82 autoMR P 1
16 52 22.7 4.44 22.6 4.39 22.3 4.01 autoMR P 1
--- ---
17 1 26.6 4.10 26.4 3.98 25.4 3.96 autoMR P 1
17 2 28.9 4.63 28.0 4.34 25.3 3.89 autoMR P 1
17 3 28.6 4.47 26.2 4.00 26.0 4.14 autoMR P 1
17 4 27.2 4.25 25.4 3.80 25.4 3.78 autoMR P 1
17 5 27.1 4.19 26.8 4.27 25.0 4.03 autoMR P 1
17 6 27.6 4.33 25.5 4.12 25.2 3.80 autoMR P 1
17 7 26.7 4.46 25.6 4.04 25.0 4.10 autoMR P 1
17 8 25.0 4.08 24.8 4.15 24.5 3.86 autoMR P 1
17 9 25.0 4.31 24.5 3.91 24.2 3.86 autoMR P 1
17 10 25.2 4.25 24.9 4.09 24.7 4.48 autoMR P 1
17 11 26.4 4.57 24.6 3.99 23.0 3.84 autoMR P 1
17 12 23.3 3.85 23.3 3.81 23.1 3.52 autoMR P 1
17 13 26.1 4.54 23.3 3.88 22.8 3.62 autoMR P 1
17 14 26.5 4.70 24.4 4.01 24.3 3.96 autoMR P 1
17 15 25.9 4.57 22.9 3.68 22.8 3.88 autoMR P 1
17 16 26.9 4.82 23.2 4.12 22.5 4.01 autoMR P 1
17 17 23.5 4.17 22.9 3.89 22.6 4.05 autoMR P 1
17 18 23.2 4.10 22.8 4.10 22.7 3.91 autoMR P 1
17 19 25.1 4.21 23.8 3.97 23.8 4.25 autoMR P 1
17 20 23.5 4.06 22.4 3.88 21.1 3.55 autoMR P 1
17 21 23.5 4.12 22.2 3.57 21.3 3.66 autoMR P 1
17 22 22.1 3.80 21.7 3.65 21.6 3.83 autoMR P 1
17 23 22.3 3.91 22.1 3.92 21.9 3.99 autoMR P 1
17 24 21.6 3.76 21.5 3.71 21.3 3.62 autoMR P 1
17 25 26.3 4.78 24.6 4.22 23.0 4.36 autoMR P 1
17 26 23.4 4.24 23.1 4.16 22.9 4.05 autoMR P 1
17 27 21.8 3.56 21.8 3.81 21.4 3.96 autoMR P 1
17 28 23.3 4.33 23.1 4.15 21.3 3.80 autoMR P 1
17 29 24.3 4.37 22.9 4.09 20.5 3.70 autoMR P 1
17 30 22.6 4.00 22.0 4.12 20.5 3.60 autoMR P 1
17 31 22.0 3.94 21.0 3.80 20.4 3.89 autoMR P 1
17 32 21.6 3.87 21.5 3.88 21.5 4.08 autoMR P 1
17 33 21.6 4.01 21.5 4.26 21.4 4.28 autoMR P 1
17 34 22.5 3.80 21.6 3.65 20.8 3.65 autoMR P 1
17 35 23.6 4.40 22.8 4.18 21.9 4.12 autoMR P 1
17 36 23.3 4.75 22.9 4.32 21.3 3.94 autoMR P 1
17 37 22.3 4.04 21.3 3.88 20.6 3.73 autoMR P 1
17 38 23.0 4.75 22.0 4.10 21.6 4.16 autoMR P 1
17 39 20.9 3.91 20.7 3.89 20.5 3.73 autoMR P 1
17 40 22.0 4.21 21.5 4.07 21.1 4.27 autoMR P 1
17 41 21.9 3.88 20.3 3.40 20.2 3.79 autoMR P 1
17 42 21.8 4.10 20.8 3.75 20.7 3.51 autoMR P 1
17 43 23.4 4.39 22.3 4.48 22.1 4.10 autoMR P 1
17 44 23.1 4.26 20.6 3.98 19.2 3.62 autoMR P 1
17 45 22.9 4.02 20.1 3.62 19.9 3.68 autoMR P 1
17 46 22.3 4.21 20.7 3.71 20.6 3.98 autoMR P 1
17 47 23.2 4.49 22.5 4.09 21.5 4.00 autoMR P 1
--- ---
18 1 25.5 4.35 24.5 3.95 23.7 3.65 autoMR P 1
18 2 29.4 5.35 25.1 3.96 24.3 3.86 autoMR P 1
18 3 25.1 3.89 24.7 3.85 23.9 3.89 autoMR P 1
18 4 26.7 4.62 25.9 4.52 23.4 3.60 autoMR P 1
18 5 26.4 4.28 24.1 4.10 22.1 3.44 autoMR P 1
18 6 29.2 5.53 23.4 3.82 22.7 3.89 autoMR P 1
18 7 23.9 4.06 23.3 3.84 22.9 3.82 autoMR P 1
18 8 26.6 4.50 25.1 4.05 24.8 4.35 autoMR P 1
18 9 25.3 4.83 24.5 4.24 22.8 4.07 autoMR P 1
18 10 24.8 4.08 21.9 3.74 21.4 3.66 autoMR P 1
18 11 24.6 4.34 23.9 4.18 23.0 4.21 autoMR P 1
18 12 28.9 5.66 24.4 4.43 22.9 3.94 autoMR P 1
18 13 25.8 4.59 23.9 4.13 23.8 4.39 autoMR P 1
18 14 24.2 4.60 21.4 3.87 21.0 3.58 autoMR P 1
18 15 23.7 3.92 20.9 3.67 20.8 3.58 autoMR P 1
18 16 24.9 4.51 22.9 4.19 22.3 3.96 autoMR P 1
18 17 24.3 4.71 22.0 3.96 21.3 4.06 autoMR P 1
18 18 23.6 4.35 23.2 4.33 20.5 3.75 autoMR P 1
18 19 21.3 4.00 20.2 3.47 20.1 3.38 autoMR P 1
18 20 24.0 4.67 21.6 4.01 20.2 3.69 autoMR P 1
18 21 22.9 4.16 21.2 3.92 20.8 3.69 autoMR P 1
18 22 23.6 4.63 21.0 3.81 20.2 3.66 autoMR P 1
18 23 24.5 4.59 24.2 4.46 23.3 4.11 autoMR P 1
18 24 23.7 4.84 22.7 4.20 22.1 4.26 autoMR P 1
18 25 21.7 4.25 20.7 3.93 20.5 3.77 autoMR P 1
18 26 22.6 4.37 21.1 4.01 20.7 3.78 autoMR P 1
18 27 22.1 3.75 20.8 3.86 20.3 3.69 autoMR P 1
18 28 23.7 4.42 23.3 4.52 21.6 3.98 autoMR P 1
18 29 24.3 4.96 21.0 4.17 20.6 3.82 autoMR P 1
18 30 23.9 4.65 22.3 4.57 21.8 4.30 autoMR P 1
18 31 23.0 4.49 22.5 4.53 21.8 4.02 autoMR P 1
18 32 23.0 4.34 22.7 4.62 21.9 4.07 autoMR P 1
18 33 27.0 5.05 22.1 4.09 19.8 3.72 autoMR P 1
18 34 22.2 4.17 21.7 3.92 21.6 4.21 autoMR P 1
18 35 23.3 4.30 23.0 4.42 22.2 4.29 autoMR P 1
18 36 22.7 4.10 21.1 3.83 21.0 3.90 autoMR P 1
18 37 22.0 4.16 21.7 4.17 21.3 3.89 autoMR P 1
18 38 21.4 4.31 21.3 4.00 19.8 3.88 autoMR P 1
18 39 24.0 4.51 22.6 3.99 21.1 3.82 autoMR P 1
18 40 24.9 4.87 23.5 4.41 23.4 4.72 autoMR P 1
18 41 19.9 3.62 19.6 3.58 19.3 3.82 autoMR P 1
--- ---
19 1 23.7 3.75 23.2 3.68 23.1 3.54 autoMR P 1
19 2 23.1 3.85 22.4 3.85 22.2 3.51 autoMR P 1
19 3 23.2 3.89 23.2 3.81 22.3 3.85 autoMR P 1
19 4 23.0 3.89 22.7 3.72 22.6 3.75 autoMR P 1
19 5 24.3 4.09 23.5 4.23 22.7 3.80 autoMR P 1
19 6 24.5 4.41 22.2 3.89 22.2 3.95 autoMR P 1
19 7 23.8 4.23 23.4 4.08 23.0 3.96 autoMR P 1
19 8 23.0 3.91 21.8 3.74 21.3 3.76 autoMR P 1
19 9 22.5 3.64 22.4 4.07 21.9 3.91 autoMR P 1
19 10 24.1 4.62 22.1 3.93 20.7 3.78 autoMR P 1
19 11 23.4 4.22 22.1 3.97 21.8 4.10 autoMR P 1
19 12 22.3 4.35 20.7 3.58 20.3 3.35 autoMR P 1
19 13 24.5 4.38 23.1 4.19 22.8 4.02 autoMR P 1
19 14 22.6 3.93 22.6 4.52 21.4 3.96 autoMR P 1
19 15 23.2 4.25 22.8 4.19 22.7 4.26 autoMR P 1
19 16 21.2 3.73 20.9 3.65 20.6 3.63 autoMR P 1
19 17 24.5 4.49 23.4 4.23 22.8 4.33 autoMR P 1
19 18 27.1 5.22 22.3 3.99 22.3 4.09 autoMR P 1
19 19 20.5 3.67 20.2 3.72 19.6 3.29 autoMR P 1
19 20 22.7 4.01 22.5 4.23 21.4 4.08 autoMR P 1
19 21 19.7 3.73 19.4 3.54 19.2 3.49 autoMR P 1
19 22 22.0 4.03 21.8 3.97 21.2 4.01 autoMR P 1
19 23 23.3 4.71 21.1 3.76 20.7 3.80 autoMR P 1
19 24 22.4 4.13 21.8 4.31 21.2 3.93 autoMR P 1
19 25 23.2 4.28 21.0 3.98 20.5 3.85 autoMR P 1
19 26 24.0 4.57 22.7 4.36 22.6 4.34 autoMR P 1
19 27 22.3 4.28 21.5 4.46 20.8 3.70 autoMR P 1
19 28 21.1 3.77 20.7 4.02 19.6 3.53 autoMR P 1
19 29 21.3 4.01 21.0 3.97 20.8 3.93 autoMR P 1
19 30 22.2 4.25 20.5 4.15 20.2 3.92 autoMR P 1
19 31 25.6 5.04 21.1 3.89 20.8 4.02 autoMR P 1
19 32 20.5 3.84 19.9 3.84 19.6 3.50 autoMR P 1
19 33 20.8 3.70 20.8 3.98 20.2 3.78 autoMR P 1
19 34 21.9 4.41 21.4 4.06 20.8 3.95 autoMR P 1
19 35 22.6 4.37 22.2 4.12 21.9 4.37 autoMR P 1
19 36 22.0 4.05 21.7 4.24 21.2 3.96 autoMR P 1
--- ---
20 1 29.0 4.76 24.4 3.64 24.1 3.73 autoMR P 1
20 2 28.0 4.74 25.5 4.27 23.4 3.70 autoMR P 1
20 3 27.6 4.62 24.1 4.00 23.8 3.91 autoMR P 1
20 4 24.5 4.08 23.7 3.99 23.4 3.99 autoMR P 1
20 5 24.8 4.33 22.8 3.74 22.4 3.81 autoMR P 1
20 6 24.0 4.15 24.0 4.06 22.6 3.89 autoMR P 1
20 7 24.4 4.00 23.0 3.89 22.4 3.68 autoMR P 1
20 8 26.1 4.57 22.0 3.71 21.4 3.67 autoMR P 1
20 9 23.0 3.99 22.9 3.82 22.9 4.14 autoMR P 1
20 10 22.8 4.11 21.4 3.61 21.3 3.80 autoMR P 1
20 11 23.2 4.20 22.1 4.07 22.1 3.73 autoMR P 1
20 12 27.1 4.79 22.2 3.91 21.6 3.73 autoMR P 1
20 13 22.0 4.04 21.4 3.90 21.2 3.90 autoMR P 1
20 14 23.4 4.02 22.3 4.15 21.4 3.72 autoMR P 1
20 15 24.5 4.29 24.2 4.36 22.9 4.12 autoMR P 1
20 16 23.0 4.26 22.7 4.23 22.0 3.86 autoMR P 1
20 17 25.0 4.50 23.3 4.27 21.1 3.69 autoMR P 1
20 18 23.3 4.01 22.8 4.07 21.9 4.02 autoMR P 1
20 19 22.7 3.83 21.6 3.85 21.1 3.85 autoMR P 1
20 20 25.5 4.60 22.1 4.05 21.9 4.02 autoMR P 1
20 21 23.6 4.65 23.3 4.47 22.3 4.10 autoMR P 1
20 22 22.9 4.14 21.5 3.75 21.1 3.91 autoMR P 1
20 23 22.7 4.20 21.6 4.46 21.2 3.85 autoMR P 1
20 24 20.0 3.89 19.9 3.74 19.8 3.72 autoMR P 1
20 25 29.0 5.58 22.2 4.16 22.1 4.05 autoMR P 1
20 26 21.8 4.11 20.5 3.51 19.6 3.59 autoMR P 1
20 27 28.1 5.47 21.4 3.93 20.9 3.90 autoMR P 1
20 28 25.1 4.79 22.6 4.30 22.3 4.28 autoMR P 1
20 29 21.4 4.13 20.5 3.72 20.3 3.93 autoMR P 1
20 30 26.9 5.07 24.8 4.64 23.3 4.21 autoMR P 1
20 31 22.1 4.19 21.7 4.22 21.0 4.10 autoMR P 1
20 32 21.6 4.28 21.0 4.03 20.0 3.48 autoMR P 1
20 33 23.7 4.43 22.8 4.16 21.7 4.03 autoMR P 1
20 34 22.4 4.20 20.0 3.53 19.7 3.66 autoMR P 1
20 35 28.0 5.36 22.7 4.45 21.8 4.15 autoMR P 1
20 36 24.0 4.97 23.6 4.41 22.3 4.31 autoMR P 1
20 37 21.8 4.16 21.7 4.13 21.5 3.87 autoMR P 1
20 38 27.8 5.39 22.0 4.09 21.3 4.22 autoMR P 1
20 39 21.4 3.91 21.2 3.97 20.9 3.79 autoMR P 1
20 40 21.4 3.80 20.7 3.70 20.1 3.92 autoMR P 1
20 41 20.8 4.05 20.7 3.88 20.4 3.95 autoMR P 1
--- ---
21 1 24.8 4.33 24.4 4.24 23.5 4.01 autoMR P 1
21 2 24.3 4.35 22.9 4.00 21.8 3.76 autoMR P 1
21 3 26.6 4.93 24.6 4.55 23.5 3.99 autoMR P 1
21 4 24.4 4.42 23.5 4.25 23.4 4.12 autoMR P 1
21 5 23.8 4.83 22.6 4.08 22.2 4.27 autoMR P 1
21 6 21.4 4.10 20.4 3.56 20.2 3.83 autoMR P 1
21 7 22.6 4.21 22.4 4.18 20.6 3.99 autoMR P 1
21 8 21.7 4.17 21.6 4.03 21.0 3.80 autoMR P 1
21 9 21.2 4.04 20.9 3.55 20.8 4.07 autoMR P 1
21 10 23.1 4.22 21.5 4.04 21.2 3.87 autoMR P 1
21 11 22.7 4.40 20.6 3.84 20.2 3.94 autoMR P 1
21 12 22.2 4.20 20.7 3.90 20.3 3.75 autoMR P 1
21 13 22.7 4.45 22.0 4.06 21.8 4.19 autoMR P 1
--- ---
22 1 24.9 4.07 24.4 3.86 23.4 3.94 autoMR P 1
22 2 24.0 4.05 23.5 3.79 23.0 3.98 autoMR P 1
22 3 23.3 4.06 22.3 3.75 22.2 3.85 autoMR P 1
22 4 21.3 3.79 21.0 4.01 20.2 3.81 autoMR P 1
22 5 22.6 3.99 22.4 3.90 21.0 3.76 autoMR P 1
22 6 22.0 4.07 21.3 3.96 20.7 3.78 autoMR P 1
22 7 24.0 4.59 21.5 4.24 21.0 3.95 autoMR P 1
22 8 20.7 3.82 20.4 3.74 20.2 3.59 autoMR P 1
22 9 21.4 4.15 20.7 3.82 20.2 3.74 autoMR P 1
--- ---
23 1 21.6 3.73 21.6 3.78 20.1 3.49 autoMR P 1
23 2 21.4 3.83 19.7 3.42 19.3 3.50 autoMR P 1
23 3 25.2 4.41 22.9 3.97 22.8 3.71 autoMR P 1
23 4 24.2 4.49 23.0 4.02 21.5 3.89 autoMR P 1
23 5 23.1 3.83 22.6 4.05 21.9 3.89 autoMR P 1
23 6 22.6 3.99 21.7 3.94 21.3 3.81 autoMR P 1
23 7 25.7 4.74 25.0 4.76 22.6 4.05 autoMR P 1
23 8 21.7 4.03 21.6 3.51 21.5 4.39 autoMR P 1
23 9 21.8 3.89 21.2 3.59 20.2 3.55 autoMR P 1
23 10 19.0 3.50 18.9 3.45 18.8 3.52 autoMR P 1
23 11 26.1 4.80 23.2 4.11 20.6 3.70 autoMR P 1
23 12 23.4 4.23 22.9 4.29 21.9 4.21 autoMR P 1
23 13 23.3 4.51 22.6 4.19 21.3 3.80 autoMR P 1
23 14 23.4 4.30 22.3 4.37 21.6 4.17 autoMR P 1
23 15 24.1 4.72 22.0 4.17 20.7 3.74 autoMR P 1
23 16 22.4 4.04 21.6 4.00 20.5 3.80 autoMR P 1
--- ---
24 1 22.6 4.06 22.0 3.98 21.4 3.85 autoMR P 1
24 2 23.5 4.26 20.5 3.74 20.3 3.47 autoMR P 1
24 3 21.6 3.72 21.2 3.99 19.9 3.44 autoMR P 1
24 4 23.8 4.45 22.2 4.10 21.7 3.76 autoMR P 1
24 5 22.7 4.22 22.3 3.82 21.7 4.06 autoMR P 1
24 6 26.2 5.07 26.0 5.08 25.3 4.76 autoMR P 1
24 7 24.5 4.36 22.1 3.82 21.3 3.87 autoMR P 1
24 8 25.3 4.82 22.8 4.36 20.3 3.84 autoMR P 1
24 9 21.8 4.04 21.2 3.86 20.8 4.10 autoMR P 1
--- ---
25 1 24.1 4.22 23.7 3.97 23.5 4.21 autoMR P 1
25 2 21.8 4.04 21.6 4.05 21.4 3.85 autoMR P 1
25 3 21.7 3.85 21.0 3.74 20.7 3.80 autoMR P 1
25 4 23.8 4.29 21.0 3.71 20.1 3.69 autoMR P 1
25 5 22.8 4.07 21.9 4.00 21.9 3.98 autoMR P 1
25 6 21.6 3.95 20.9 3.66 20.3 3.44 autoMR P 1
25 7 24.7 4.55 22.6 4.27 21.2 3.70 autoMR P 1
25 8 20.6 3.53 20.1 4.06 20.1 3.58 autoMR P 1
25 9 21.0 3.78 20.8 4.00 20.3 3.85 autoMR P 1
25 10 22.3 4.49 20.7 3.79 20.6 3.71 autoMR P 1
25 11 24.5 4.61 21.1 3.87 20.9 3.85 autoMR P 1
25 12 21.7 3.97 21.6 4.30 20.7 3.69 autoMR P 1
25 13 22.1 4.22 20.2 3.74 19.7 3.79 autoMR P 1
25 14 20.9 3.92 19.7 3.96 19.4 3.72 autoMR P 1
--- ---
26 1 23.3 4.02 22.5 3.77 22.0 3.60 autoMR P 1
26 2 22.0 4.18 20.7 3.76 20.3 3.60 autoMR P 1
26 3 25.3 4.78 22.6 4.23 21.9 3.91 autoMR P 1
26 4 23.1 4.41 20.9 3.85 20.4 3.68 autoMR P 1
26 5 20.3 3.59 20.2 3.84 19.7 3.66 autoMR P 1
26 6 22.1 4.03 21.5 4.05 21.5 3.94 autoMR P 1
26 7 18.8 3.10 18.6 3.39 18.5 3.34 autoMR P 1
26 8 21.3 3.98 19.6 3.65 19.3 3.51 autoMR P 1
26 9 21.2 3.89 21.0 3.86 20.2 3.49 autoMR P 1
26 10 23.4 4.52 22.2 3.99 21.8 4.26 autoMR P 1
26 11 18.7 3.50 18.0 3.41 17.9 3.37 autoMR P 1
--- ---
27 1 24.0 4.27 22.9 4.00 22.3 3.76 autoMR P 1
27 2 23.4 4.02 22.7 4.03 22.6 3.84 autoMR P 1
27 3 24.2 4.48 22.0 3.93 20.9 3.59 autoMR P 1
27 4 22.7 4.29 21.9 3.99 21.6 4.04 autoMR P 1
--- ---
28 1 27.5 4.78 27.4 4.63 26.2 4.58 autoMR P 1
28 2 25.9 4.61 25.9 4.45 25.2 4.43 autoMR P 1
28 3 27.2 4.92 24.3 4.43 23.4 4.08 autoMR P 1
28 4 27.3 5.08 26.0 4.74 25.4 4.53 autoMR P 1
28 5 27.3 5.07 23.1 4.09 23.1 4.25 autoMR P 1
28 6 25.2 4.65 23.1 4.21 22.5 4.13 autoMR P 1
28 7 23.6 4.27 22.7 4.16 22.5 4.37 autoMR P 1
28 8 22.5 4.18 22.4 4.20 22.2 4.22 autoMR P 1
28 9 22.3 4.22 20.8 4.00 20.3 3.65 autoMR P 1
28 10 22.1 4.22 21.2 3.93 20.9 3.93 autoMR P 1
28 11 22.0 4.40 21.8 4.33 20.3 3.70 autoMR P 1
--- ---
29 1 26.4 4.63 25.4 4.35 25.1 4.53 autoMR P 1
29 2 26.2 4.81 23.1 4.05 22.8 4.06 autoMR P 1
29 3 23.7 4.33 21.9 3.99 21.6 3.76 autoMR P 1
29 4 23.0 4.15 22.9 4.21 21.7 4.06 autoMR P 1
29 5 24.9 5.02 23.5 4.46 22.8 4.23 autoMR P 1
--- ---
30 1 23.3 4.17 21.8 4.00 21.7 3.75 autoMR P 1
--- ---
31 1 22.0 3.58 22.0 3.76 21.8 4.11 autoMR P 1
31 2 23.1 4.11 22.1 4.04 22.1 3.80 autoMR P 1
31 3 22.4 4.15 21.5 3.93 20.9 3.47 autoMR P 1
31 4 21.5 3.94 20.8 3.78 20.5 3.74 autoMR P 1
--- ---
32 1 23.7 4.43 22.9 4.25 22.8 4.26 autoMR P 1
--- ---
---------------
FINAL SELECTION
---------------
LLG will be used for purge, not FSS
Top TF = 35.1363
Top TFZ = 6.31119
Mean TF = 2.3445
Percent used for purge = 75%
Cutoff for acceptance = 26.9
TFZ used for final selection = 8
Number of solutions stored before final selection = 54255
Number of solutions stored (deleted) after final selection = 656 (53599)
$TABLE : Translation Function Component #2 (autoMR):
$GRAPHS
:TF Number vs LL-gain:AUTO:1,2: :TF Number vs Z-Score:AUTO:1,3:
$$
Number LLG Z-Score
$$ loggraph $$
1 35.14 6.22
2 34.13 5.79
3 33.98 5.70
4 33.79 5.60
5 33.44 5.65
6 33.07 5.12
7 33.04 5.09
8 32.96 5.71
9 32.87 5.89
10 32.84 5.88
11 32.67 5.23
12 32.50 5.37
13 32.40 5.88
14 32.38 5.21
15 32.22 5.95
16 32.20 6.07
17 32.17 5.45
18 32.16 5.20
19 32.06 5.33
20 31.94 6.07
21 31.92 5.05
22 31.91 6.13
23 31.84 4.97
24 31.84 5.28
25 31.79 5.43
26 31.76 5.61
27 31.64 5.33
28 31.61 4.78
29 31.59 4.55
30 31.58 6.31
31 31.49 5.81
32 31.36 4.81
33 31.36 5.52
34 31.33 4.88
35 31.33 5.47
36 31.32 5.47
37 31.21 4.46
38 31.16 5.82
39 31.09 5.88
40 31.05 4.82
41 31.04 4.26
42 30.90 5.66
43 30.90 5.20
44 30.89 5.05
45 30.87 4.77
46 30.82 4.17
47 30.81 4.58
48 30.75 5.29
49 30.70 5.74
50 30.70 4.40
51 30.68 5.55
52 30.68 5.17
53 30.67 4.99
54 30.65 5.98
55 30.62 4.43
56 30.61 5.53
57 30.56 5.73
58 30.55 4.44
59 30.53 5.60
60 30.51 4.56
61 30.50 5.46
62 30.35 5.97
63 30.33 6.05
64 30.33 4.89
65 30.31 5.43
66 30.31 4.33
67 30.27 4.11
68 30.26 4.31
69 30.25 5.40
70 30.23 4.80
71 30.21 4.50
72 30.18 5.71
73 30.17 5.00
74 30.17 4.99
75 30.16 4.39
76 30.09 4.97
77 30.06 4.91
78 30.04 4.78
79 30.02 4.69
80 29.98 4.89
81 29.97 4.77
82 29.95 4.35
83 29.95 4.19
84 29.82 4.13
85 29.79 4.65
86 29.79 4.24
87 29.77 4.55
88 29.75 4.24
89 29.74 4.50
90 29.74 5.23
91 29.73 5.13
92 29.72 5.18
93 29.68 4.72
94 29.66 5.00
95 29.64 4.51
96 29.64 5.35
97 29.62 4.24
98 29.61 5.54
99 29.59 4.71
100 29.59 4.88
101 29.55 5.21
102 29.53 4.66
103 29.53 4.61
104 29.52 5.05
105 29.52 4.30
106 29.51 3.82
107 29.50 5.31
108 29.49 4.59
109 29.48 3.95
110 29.47 4.19
111 29.45 4.65
112 29.43 4.73
113 29.40 5.25
114 29.40 4.89
115 29.37 5.27
116 29.37 5.35
117 29.36 4.77
118 29.34 5.26
119 29.33 5.05
120 29.32 4.70
121 29.32 4.61
122 29.32 4.38
123 29.30 5.61
124 29.30 3.86
125 29.29 4.63
126 29.29 4.67
127 29.28 4.84
128 29.26 4.81
129 29.26 5.66
130 29.23 5.53
131 29.23 4.58
132 29.23 4.15
133 29.22 4.77
134 29.19 5.57
135 29.19 5.01
136 29.18 4.51
137 29.15 4.55
138 29.15 5.59
139 29.14 5.21
140 29.14 3.99
141 29.14 5.00
142 29.14 4.31
143 29.13 5.05
144 29.12 5.63
145 29.11 4.38
146 29.08 4.38
147 29.07 5.31
148 29.07 4.45
149 29.05 5.08
150 29.05 4.52
151 29.02 4.02
152 29.02 4.41
153 29.00 3.96
154 28.99 4.06
155 28.99 5.58
156 28.98 5.13
157 28.98 4.76
158 28.97 4.15
159 28.97 3.98
160 28.97 3.87
161 28.96 4.54
162 28.95 5.35
163 28.94 4.86
164 28.94 4.38
165 28.93 4.84
166 28.93 4.76
167 28.92 4.50
168 28.91 4.78
169 28.90 4.88
170 28.89 4.45
171 28.89 4.84
172 28.89 4.19
173 28.88 4.49
174 28.87 3.72
175 28.87 4.76
176 28.87 5.02
177 28.86 5.33
178 28.86 4.63
179 28.85 5.66
180 28.85 4.43
181 28.84 5.27
182 28.84 4.55
183 28.79 5.16
184 28.79 4.38
185 28.78 4.42
186 28.77 5.04
187 28.76 4.51
188 28.76 5.71
189 28.76 3.92
190 28.76 4.97
191 28.75 5.22
192 28.75 4.92
193 28.74 5.59
194 28.73 5.31
195 28.72 5.40
196 28.71 4.68
197 28.70 5.30
198 28.70 4.97
199 28.68 4.69
200 28.68 5.00
201 28.68 4.76
202 28.68 4.05
203 28.68 5.47
204 28.66 3.69
205 28.66 4.22
206 28.66 4.75
207 28.64 3.64
208 28.64 4.35
209 28.64 4.37
210 28.63 3.66
211 28.63 4.96
212 28.63 5.69
213 28.62 3.84
214 28.62 4.20
215 28.62 4.38
216 28.61 4.99
217 28.60 4.25
218 28.58 4.74
219 28.57 4.02
220 28.57 4.45
221 28.57 4.47
222 28.57 4.43
223 28.56 5.16
224 28.56 3.85
225 28.56 4.15
226 28.55 4.32
227 28.52 4.89
228 28.52 4.71
229 28.52 4.18
230 28.52 4.16
231 28.51 4.96
232 28.50 4.34
233 28.50 3.87
234 28.49 3.85
235 28.49 4.25
236 28.49 5.08
237 28.48 4.35
238 28.48 5.19
239 28.46 4.36
240 28.46 4.69
241 28.46 3.43
242 28.45 4.02
243 28.45 4.31
244 28.45 3.97
245 28.44 3.93
246 28.44 4.26
247 28.44 5.22
248 28.43 3.98
249 28.43 5.04
250 28.43 5.45
251 28.42 4.21
252 28.41 3.89
253 28.40 4.75
254 28.40 4.86
255 28.36 3.90
256 28.35 5.01
257 28.34 5.24
258 28.34 5.11
259 28.34 5.36
260 28.34 4.00
261 28.33 4.28
262 28.32 4.88
263 28.31 4.30
264 28.29 4.10
265 28.29 4.36
266 28.29 5.31
267 28.27 4.83
268 28.26 5.18
269 28.25 3.92
270 28.25 4.08
271 28.23 4.31
272 28.22 4.28
273 28.21 4.26
274 28.21 4.85
275 28.20 3.89
276 28.20 4.27
277 28.20 3.98
278 28.19 4.57
279 28.19 5.43
280 28.17 5.38
281 28.17 4.69
282 28.15 4.12
283 28.15 4.21
284 28.13 4.10
285 28.13 4.49
286 28.12 4.91
287 28.11 4.80
288 28.11 4.77
289 28.10 5.61
290 28.10 5.47
291 28.08 5.34
292 28.08 5.13
293 28.08 3.42
294 28.08 3.94
295 28.07 4.44
296 28.07 3.91
297 28.07 5.08
298 28.06 4.37
299 28.06 4.34
300 28.06 5.06
301 28.03 5.36
302 28.03 5.04
303 28.03 5.52
304 28.02 4.38
305 28.02 4.45
306 28.02 3.62
307 28.02 4.34
308 28.02 4.65
309 28.02 4.08
310 28.02 5.09
311 28.01 4.49
312 28.01 4.57
313 28.01 4.16
314 28.01 5.11
315 28.00 4.15
316 28.00 4.98
317 27.99 4.78
318 27.99 4.38
319 27.98 4.74
320 27.97 5.12
321 27.97 5.18
322 27.97 5.16
323 27.97 4.20
324 27.97 4.64
325 27.96 4.23
326 27.96 4.37
327 27.95 4.53
328 27.95 4.33
329 27.95 3.96
330 27.94 4.64
331 27.94 5.10
332 27.94 4.06
333 27.94 4.90
334 27.93 4.13
335 27.92 4.16
336 27.92 4.32
337 27.92 4.39
338 27.92 4.68
339 27.91 3.86
340 27.91 5.13
341 27.91 4.49
342 27.90 3.62
343 27.90 5.06
344 27.90 4.05
345 27.90 4.87
346 27.89 4.48
347 27.88 4.48
348 27.87 4.62
349 27.87 5.16
350 27.87 4.74
351 27.87 4.81
352 27.87 5.20
353 27.87 3.65
354 27.86 3.87
355 27.86 5.27
356 27.85 5.27
357 27.85 4.11
358 27.85 4.92
359 27.85 4.86
360 27.85 3.85
361 27.84 4.05
362 27.83 3.58
363 27.82 3.99
364 27.82 5.05
365 27.81 4.25
366 27.81 4.23
367 27.81 5.34
368 27.81 4.23
369 27.80 5.39
370 27.80 5.04
371 27.80 4.57
372 27.79 3.84
373 27.79 4.21
374 27.79 4.63
375 27.79 3.99
376 27.78 4.63
377 27.78 3.66
378 27.78 3.83
379 27.78 5.13
380 27.76 5.26
381 27.76 3.80
382 27.74 4.10
383 27.74 3.49
384 27.74 4.06
385 27.73 4.27
386 27.72 4.29
387 27.71 3.93
388 27.71 4.32
389 27.70 4.00
390 27.69 4.79
391 27.69 4.68
392 27.69 4.90
393 27.68 4.66
394 27.68 3.83
395 27.68 3.63
396 27.68 4.48
397 27.67 5.10
398 27.67 4.63
399 27.67 3.95
400 27.66 3.96
401 27.65 3.55
402 27.65 4.42
403 27.65 4.85
404 27.65 4.93
405 27.65 3.88
406 27.65 3.57
407 27.64 4.05
408 27.63 4.10
409 27.63 4.27
410 27.62 4.20
411 27.62 4.52
412 27.62 5.21
413 27.62 5.26
414 27.62 5.22
415 27.60 3.58
416 27.60 4.78
417 27.59 4.62
418 27.59 5.15
419 27.59 5.07
420 27.58 3.75
421 27.58 4.15
422 27.58 4.94
423 27.57 4.37
424 27.57 3.96
425 27.57 4.84
426 27.57 4.76
427 27.57 3.89
428 27.57 4.54
429 27.57 5.23
430 27.56 3.43
431 27.56 4.33
432 27.56 3.99
433 27.56 3.78
434 27.55 4.29
435 27.54 3.62
436 27.54 4.23
437 27.54 4.41
438 27.53 4.26
439 27.53 4.39
440 27.53 4.37
441 27.52 4.99
442 27.52 3.68
443 27.52 4.57
444 27.52 4.51
445 27.51 3.67
446 27.51 4.46
447 27.51 3.94
448 27.50 4.33
449 27.50 3.93
450 27.49 4.59
451 27.49 3.66
452 27.49 4.44
453 27.49 3.82
454 27.49 3.96
455 27.48 4.90
456 27.48 4.78
457 27.48 4.90
458 27.47 4.86
459 27.47 3.86
460 27.47 3.52
461 27.46 4.82
462 27.46 4.82
463 27.46 5.23
464 27.46 5.28
465 27.45 5.00
466 27.45 3.81
467 27.45 4.60
468 27.44 4.03
469 27.44 4.22
470 27.43 4.46
471 27.43 3.78
472 27.42 4.12
473 27.42 4.14
474 27.41 4.06
475 27.40 4.67
476 27.40 5.04
477 27.40 5.17
478 27.40 4.28
479 27.39 4.31
480 27.39 4.76
481 27.39 5.25
482 27.39 3.73
483 27.39 5.04
484 27.37 5.12
485 27.37 3.80
486 27.37 3.87
487 27.36 4.63
488 27.36 4.17
489 27.36 4.27
490 27.36 4.70
491 27.36 3.61
492 27.36 3.85
493 27.35 4.43
494 27.35 3.65
495 27.35 5.18
496 27.34 4.36
497 27.34 4.25
498 27.34 4.07
499 27.33 5.07
500 27.33 4.65
501 27.33 5.00
502 27.33 4.79
503 27.31 3.62
504 27.30 4.64
505 27.30 4.05
506 27.30 4.51
507 27.30 4.65
508 27.30 4.23
509 27.29 4.21
510 27.29 3.85
511 27.29 4.13
512 27.29 4.40
513 27.29 4.87
514 27.28 5.35
515 27.27 3.62
516 27.27 3.66
517 27.27 5.08
518 27.27 4.53
519 27.26 4.56
520 27.26 4.45
521 27.25 4.22
522 27.25 4.10
523 27.25 4.76
524 27.24 3.58
525 27.24 4.31
526 27.23 4.89
527 27.23 3.95
528 27.23 4.71
529 27.23 4.07
530 27.23 3.79
531 27.23 4.92
532 27.23 4.25
533 27.23 4.42
534 27.22 3.86
535 27.22 3.96
536 27.22 4.20
537 27.22 3.27
538 27.21 4.56
539 27.21 3.55
540 27.21 4.28
541 27.21 4.57
542 27.19 4.02
543 27.19 3.86
544 27.19 4.04
545 27.19 4.36
546 27.18 4.76
547 27.17 4.55
548 27.17 4.25
549 27.17 4.96
550 27.17 5.07
551 27.17 3.87
552 27.17 4.49
553 27.17 3.69
554 27.16 4.64
555 27.16 4.07
556 27.16 3.46
557 27.16 4.72
558 27.16 4.51
559 27.16 5.19
560 27.15 4.99
561 27.15 3.70
562 27.15 4.04
563 27.15 5.31
564 27.15 4.26
565 27.14 4.40
566 27.14 4.58
567 27.14 4.39
568 27.13 3.75
569 27.13 4.53
570 27.13 4.47
571 27.13 4.04
572 27.12 3.66
573 27.12 5.22
574 27.12 4.02
575 27.12 4.79
576 27.11 3.83
577 27.11 4.61
578 27.11 4.20
579 27.11 4.12
580 27.11 5.28
581 27.11 4.22
582 27.10 3.90
583 27.10 4.31
584 27.10 4.94
585 27.10 4.11
586 27.10 3.35
587 27.10 4.79
588 27.09 3.58
589 27.09 4.43
590 27.09 3.82
591 27.09 3.95
592 27.09 4.13
593 27.08 4.21
594 27.08 4.25
595 27.08 4.54
596 27.08 4.04
597 27.08 4.32
598 27.07 3.42
599 27.07 4.12
600 27.07 4.53
601 27.07 4.13
602 27.07 4.92
603 27.07 5.08
604 27.07 4.19
605 27.06 4.02
606 27.06 4.74
607 27.06 4.32
608 27.05 4.95
609 27.05 4.88
610 27.05 4.58
611 27.05 3.57
612 27.05 5.07
613 27.04 3.97
614 27.04 4.02
615 27.04 4.54
616 27.03 4.54
617 27.03 3.78
618 27.03 5.05
619 27.03 4.46
620 27.02 4.24
621 27.02 4.88
622 27.02 4.61
623 27.02 3.80
624 27.01 3.74
625 27.01 4.11
626 27.00 4.04
627 27.00 3.84
628 27.00 3.50
629 27.00 5.03
630 27.00 4.12
631 26.99 4.22
632 26.99 4.13
633 26.99 4.03
634 26.99 5.08
635 26.99 4.97
636 26.99 3.86
637 26.99 4.56
638 26.98 3.82
639 26.98 3.93
640 26.98 4.09
641 26.98 3.85
642 26.97 4.52
643 26.97 4.75
644 26.97 4.05
645 26.97 4.97
646 26.97 4.71
647 26.97 3.57
648 26.97 4.39
649 26.97 4.64
650 26.97 4.17
651 26.96 3.53
652 26.96 4.45
653 26.96 3.35
654 26.96 4.34
655 26.95 4.83
656 26.94 3.49
$$
------------
OUTPUT FILES
------------
No files output
CPU Time: 0 days 4 hrs 6 mins 31.18 secs ( 14791.18 secs)
Finished: Sun Aug 25 22:19:56 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT PACKING ANALYSIS 2.5.4 ***
*************************************************************************************
Unit Cell: 20.85 20.91 27.06 102.40 95.33 119.62
-----------------
ENSEMBLE SYMMETRY
-----------------
Ensembling Parameters
Sequence Coverage 0.9
Sequence Identity 0.95
Minimum Rmsd 1
Angular Tolerance 0.035
Spatial Tolerance 0.5
Ensemble "autoMR" Point Group: 1
----------------------
STRUCTURES FOR PACKING
----------------------
Packing will be performed with "trace" atoms. which are C-alphas for protein, P
and selected N for nucleic acid
If there are no trace atoms in the molecule(s) all atoms will be used in the
packing test
If the trace length exceeds 1000 atoms then the molecule(s) will be sampled on a
hexagonal grid and the clash distance increased in proportion to the size of the
hexagonal grid sampling
When an ensemble consists of more than one structure, the structure with the
highest homology is selected for packing and the structure trimmed of loops that
diverge more than 3A from other atoms in the ensemble
Ensemble: autoMR
----------------
All atoms = 67
Structure with lowest rms =
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb (0.1)
Trace length = 5
Trace atoms clash if they are closer than 3.00 Angstroms
----------------
PACKING FUNCTION
----------------
There are 656 solutions to pack
Spreading calculation onto 16 threads.
Packing analysis
0% 100%
|==========================================| DONE
Packing Table
-------------
Solutions accepted if total number of clashes <= 5% of trace atoms
i.e. total number of clashes <= 0
AND if number of clashes <= 5% of trace atoms for each ensemble
i.e. autoMR: number of clashes <= 0
# # #Clash Packs SpaceGroup Annotation
1 1 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=6.2
2 2 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=5.8
3 3 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=5.7
4 4 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=5.6
5 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=5.6
6 5 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=5.1
7 6 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=5.1
8 7 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=5.7
9 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.6 TFZ=5.9
10 8 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=5.9
11 9 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=5.2
12 10 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=5.4
13 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=5.9
14 11 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=5.2
15 12 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.9
16 13 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=6.1
17 14 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.0 TFZ=5.4
18 15 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=5.2
19 16 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=5.3
20 17 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=6.1
21 18 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=5.0
22 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.2 TFZ=6.1
23 19 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=5.0
24 20 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=5.3
25 21 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.3 TFZ=5.4
26 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=5.6
27 22 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=5.3
28 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=4.8
29 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=4.5
30 23 0 YES P 1 ... PAK=0 LLG=10 RFZ=2.9 TFZ=6.3
31 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.6 TFZ=5.8
32 24 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.8
33 25 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=5.5
34 26 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.9
35 27 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=5.5
36 28 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.8 TFZ=5.5
37 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=4.5
38 29 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.4 TFZ=5.8
39 30 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.2 TFZ=5.9
40 31 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.8
41 32 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=4.3
42 33 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=5.7
43 34 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.1 TFZ=5.2
44 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=5.1
45 35 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.8
46 36 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=4.2
47 37 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.6
48 38 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.6 TFZ=5.3
49 39 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.3 TFZ=5.7
50 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=4.4
51 40 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.5
52 41 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=5.2
53 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=5.0
54 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.1 TFZ=6.0
55 42 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.4
56 43 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=5.5
57 44 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=5.7
58 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=4.4
59 45 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=5.6
60 46 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.6
61 47 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.4 TFZ=5.5
62 48 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.2 TFZ=6.0
63 49 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.1 TFZ=6.0
64 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.9
65 50 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.2 TFZ=5.4
66 51 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=4.3
67 52 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=4.1
68 53 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=4.3
69 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.6 TFZ=5.4
70 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=4.8
71 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=4.5
72 54 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.3 TFZ=5.7
73 55 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=5.0
74 56 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=5.0
75 57 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.4
76 58 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.5 TFZ=5.0
77 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.9 TFZ=4.9
78 59 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.8
79 60 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.7
80 61 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.3 TFZ=4.9
81 62 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.8
82 63 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=4.3
83 64 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.2
84 65 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.1
85 66 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.6
86 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.2
87 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.6
88 67 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=4.2
89 68 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.5
90 69 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=5.2
91 70 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=5.1
92 71 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.6 TFZ=5.2
93 72 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.7
94 73 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.3 TFZ=5.0
95 74 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.5
96 75 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.4
97 76 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=4.2
98 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.4 TFZ=5.5
99 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.7
100 77 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.9
101 78 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=5.2
102 79 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.7
103 80 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.6
104 81 0 YES P 1 ... PAK=0 LLG=11 RFZ=2.9 TFZ=5.0
105 82 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.3
106 83 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.8
107 84 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.1 TFZ=5.3
108 85 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.6
109 86 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.9
110 87 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.2
111 88 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.7
112 89 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.7
113 90 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.2
114 91 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.9
115 92 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=5.3
116 93 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.4 TFZ=5.3
117 94 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.8
118 95 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.5 TFZ=5.3
119 96 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=5.0
120 97 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.3 TFZ=4.7
121 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.6
122 98 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.4
123 99 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.2 TFZ=5.6
124 100 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.9
125 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.6
126 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.7
127 101 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=4.8
128 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=4.8
129 102 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.2 TFZ=5.7
130 103 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.1 TFZ=5.5
131 104 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.6
132 105 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=4.2
133 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.8
134 106 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.6
135 107 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=5.0
136 108 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.5
137 109 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.6
138 110 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.3 TFZ=5.6
139 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.6 TFZ=5.2
140 111 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.0
141 112 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=5.0
142 113 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.3
143 114 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=5.0
144 115 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.6 TFZ=5.6
145 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.4
146 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.4
147 116 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=5.3
148 117 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.2 TFZ=4.4
149 118 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=5.1
150 119 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.5
151 120 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.0
152 121 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.4
153 122 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.0
154 123 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=4.1
155 >1 NO P 1 ... TFZ=* PAK=0 LLG=6 RFZ=3.5 TFZ=5.6
156 124 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.5 TFZ=5.1
157 125 0 YES P 1 ... TFZ=* PAK=0 LLG=6 RFZ=4.4 TFZ=4.8
158 126 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=4.1
159 127 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.0
160 128 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.9
161 129 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.5
162 130 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=5.3
163 131 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.2 TFZ=4.9
164 132 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.4
165 133 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=4.8
166 134 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=4.8
167 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.5
168 135 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.8
169 136 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.1 TFZ=4.9
170 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.4
171 137 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.6 TFZ=4.8
172 138 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.2
173 139 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=4.5
174 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.7
175 140 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.8 TFZ=4.8
176 141 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.0
177 142 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=5.3
178 >1 NO P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.5 TFZ=4.6
179 143 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=3.8 TFZ=5.7
180 144 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.4
181 145 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.8 TFZ=5.3
182 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.5
183 146 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=5.2
184 147 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.4
185 148 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=4.4
186 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=5.0
187 149 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.5
188 150 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.6 TFZ=5.7
189 151 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.9
190 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.0
191 152 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.3 TFZ=5.2
192 153 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.6 TFZ=4.9
193 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.3 TFZ=5.6
194 154 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=5.3
195 155 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=5.4
196 156 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.7
197 157 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=5.3
198 158 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.6 TFZ=5.0
199 159 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=4.7
200 160 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.6 TFZ=5.0
201 161 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.8
202 162 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=4.1
203 163 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.2 TFZ=5.5
204 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.7
205 164 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.2 TFZ=4.2
206 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.8
207 165 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.6
208 166 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.3
209 167 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.4
210 168 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.7
211 169 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.6 TFZ=5.0
212 170 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=2.8 TFZ=5.7
213 171 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=3.8
214 172 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.2
215 173 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.4
216 174 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.1 TFZ=5.0
217 175 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.2
218 176 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.3 TFZ=4.7
219 177 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.0
220 178 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.4
221 179 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.5 TFZ=4.5
222 180 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.4
223 181 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.6 TFZ=5.2
224 182 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.8
225 183 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=4.1
226 184 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.2 TFZ=4.3
227 185 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.6 TFZ=4.9
228 186 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.7
229 187 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.2
230 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=4.2
231 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=5.0
232 188 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.3
233 189 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.9
234 190 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.8
235 191 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.2
236 192 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.6 TFZ=5.1
237 193 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.3
238 194 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=5.2
239 195 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.4
240 196 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.7
241 197 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.4
242 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=4.0
243 198 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.3
244 199 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=4.0
245 200 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=3.9
246 201 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.3
247 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.2 TFZ=5.2
248 202 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=4.0
249 203 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.0
250 204 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.1 TFZ=5.4
251 205 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.2
252 206 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.9
253 207 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.7
254 208 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.2 TFZ=4.9
255 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=3.9
256 209 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.5 TFZ=5.0
257 210 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=5.2
258 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=5.1
259 211 0 YES P 1 ... PAK=0 LLG=10 RFZ=2.8 TFZ=5.4
260 212 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=4.0
261 213 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.3
262 214 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=4.9
263 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.3
264 215 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.4 TFZ=4.1
265 216 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.4
266 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.3 TFZ=5.3
267 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.3 TFZ=4.8
268 217 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.2
269 218 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.9
270 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.1
271 219 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.3
272 220 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.3
273 221 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.3
274 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=4.9
275 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.9
276 222 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.3
277 223 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.0
278 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.3 TFZ=4.6
279 224 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.5 TFZ=5.4
280 225 0 YES P 1 ... PAK=0 LLG=11 RFZ=2.8 TFZ=5.4
281 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.7
282 226 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=4.1
283 227 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.2
284 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.1
285 228 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.1 TFZ=4.5
286 229 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.9
287 230 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.3 TFZ=4.8
288 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.9 TFZ=4.8
289 231 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.3 TFZ=5.6
290 >1 NO P 1 ... TFZ=* PAK=0 LLG=6 RFZ=3.5 TFZ=5.5
291 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.4 TFZ=5.3
292 232 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=5.1
293 233 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.4
294 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.9
295 234 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.4
296 235 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=3.9
297 >1 NO P 1 ... PAK=0 LLG=11 RFZ=2.8 TFZ=5.1
298 236 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.4
299 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.3
300 237 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.3 TFZ=5.1
301 >1 NO P 1 ... TFZ=* PAK=0 LLG=6 RFZ=3.4 TFZ=5.4
302 238 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.0
303 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.1 TFZ=5.5
304 239 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.4
305 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.5
306 240 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.6
307 241 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.5 TFZ=4.3
308 242 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=4.6
309 243 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.1
310 244 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=5.1
311 245 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.5
312 246 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.0 TFZ=4.6
313 247 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.2
314 248 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.3 TFZ=5.1
315 249 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.1
316 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.0 TFZ=5.0
317 250 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.2 TFZ=4.8
318 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.8 TFZ=4.4
319 251 0 YES P 1 ... TFZ=* PAK=0 LLG=6 RFZ=4.2 TFZ=4.7
320 252 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.5 TFZ=5.1
321 253 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.0 TFZ=5.2
322 254 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.6 TFZ=5.2
323 255 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.2
324 256 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=4.6
325 257 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.2
326 258 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.9 TFZ=4.4
327 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=4.5
328 259 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.3
329 260 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=4.0
330 261 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.8 TFZ=4.6
331 >1 NO P 1 ... PAK=0 LLG=11 RFZ=2.7 TFZ=5.1
332 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.1
333 262 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=4.9
334 263 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.1
335 264 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.2
336 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.3
337 265 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.4
338 266 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.8 TFZ=4.7
339 267 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.9
340 268 0 YES P 1 ... PAK=0 LLG=11 RFZ=2.9 TFZ=5.1
341 269 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.5
342 270 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.6
343 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.1
344 271 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=4.0
345 272 0 YES P 1 ... PAK=0 LLG=11 RFZ=2.8 TFZ=4.9
346 273 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.8 TFZ=4.5
347 274 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.5
348 275 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.6
349 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.3 TFZ=5.2
350 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.7
351 276 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.1 TFZ=4.8
352 277 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.3 TFZ=5.2
353 278 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.7
354 279 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.9
355 280 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.2 TFZ=5.3
356 281 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.2 TFZ=5.3
357 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.1
358 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=4.9
359 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.3 TFZ=4.9
360 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.8
361 282 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.4 TFZ=4.1
362 283 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
363 284 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.0
364 285 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.5 TFZ=5.1
365 286 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.3 TFZ=4.2
366 287 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.2
367 288 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.2 TFZ=5.3
368 289 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.2
369 >1 NO P 1 ... TFZ=* PAK=0 LLG=6 RFZ=3.4 TFZ=5.4
370 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.4 TFZ=5.0
371 290 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=4.6
372 291 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=3.8
373 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.2
374 292 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.3 TFZ=4.6
375 293 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=4.0
376 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=4.6
377 294 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.7
378 295 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.8
379 296 0 YES P 1 ... PAK=0 LLG=11 RFZ=2.8 TFZ=5.1
380 297 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.3
381 298 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.8
382 299 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.1
383 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.5
384 300 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.1
385 301 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.3
386 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.3
387 302 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.9
388 303 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.3
389 304 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=4.0
390 305 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.8
391 306 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.2 TFZ=4.7
392 307 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.4 TFZ=4.9
393 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.7
394 308 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=3.8
395 309 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.6
396 310 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.1 TFZ=4.5
397 311 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.6 TFZ=5.1
398 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=4.6
399 312 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=4.0
400 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=4.0
401 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.5
402 313 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.4
403 314 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.5 TFZ=4.8
404 315 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=4.9
405 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.9
406 316 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.6
407 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.0
408 317 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.1
409 318 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.3
410 319 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.2
411 320 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=4.5
412 321 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.6 TFZ=5.2
413 322 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.6 TFZ=5.3
414 323 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.5 TFZ=5.2
415 324 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
416 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.8
417 325 0 YES P 1 ... TFZ=* PAK=0 LLG=6 RFZ=4.1 TFZ=4.6
418 326 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.0 TFZ=5.2
419 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.2 TFZ=5.1
420 327 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.8
421 328 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.1
422 329 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.5 TFZ=4.9
423 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.4
424 330 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.0
425 331 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=4.8
426 332 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=4.8
427 333 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=3.9
428 334 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.8 TFZ=4.5
429 335 0 YES P 1 ... PAK=0 LLG=11 RFZ=2.7 TFZ=5.2
430 336 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.4
431 337 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.5 TFZ=4.3
432 338 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.0
433 339 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.8
434 340 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.3
435 341 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
436 342 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.2
437 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.4
438 343 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.3 TFZ=4.3
439 344 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.2 TFZ=4.4
440 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.4
441 345 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.2 TFZ=5.0
442 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.7
443 346 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.6
444 347 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.5
445 348 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.7
446 349 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.5
447 350 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.7 TFZ=3.9
448 351 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.3
449 352 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=3.9
450 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=4.6
451 353 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.7
452 354 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.8 TFZ=4.4
453 355 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.8
454 356 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.0
455 357 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.0 TFZ=4.9
456 >1 NO P 1 ... TFZ=* PAK=0 LLG=5 RFZ=4.4 TFZ=4.8
457 358 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.6 TFZ=4.9
458 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=4.9
459 359 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.9
460 360 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.5
461 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=4.8
462 361 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.5 TFZ=4.8
463 362 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.2 TFZ=5.2
464 363 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.2 TFZ=5.3
465 364 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.3 TFZ=5.0
466 365 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.8
467 366 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=4.6
468 367 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.0
469 368 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.2
470 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.3 TFZ=4.5
471 369 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=3.8
472 370 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.1
473 371 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.1
474 372 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.1
475 373 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.7
476 374 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.0 TFZ=5.0
477 375 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=5.2
478 376 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.9 TFZ=4.3
479 377 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.3
480 378 0 YES P 1 ... PAK=0 LLG=11 RFZ=2.9 TFZ=4.8
481 379 0 YES P 1 ... PAK=0 LLG=11 RFZ=2.7 TFZ=5.3
482 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.7
483 380 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.0 TFZ=5.0
484 381 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.4 TFZ=5.1
485 382 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.4 TFZ=3.8
486 383 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.9
487 384 0 YES P 1 ... TFZ=* PAK=0 LLG=5 RFZ=4.4 TFZ=4.6
488 385 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.2
489 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.0 TFZ=4.3
490 386 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.7
491 387 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
492 388 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=3.8
493 389 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.4
494 390 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.6
495 391 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.0 TFZ=5.2
496 392 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.4
497 393 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.3
498 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.1
499 >1 NO P 1 ... TFZ=* PAK=0 LLG=5 RFZ=4.0 TFZ=5.1
500 394 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.6
501 395 0 YES P 1 ... PAK=0 LLG=11 RFZ=2.7 TFZ=5.0
502 396 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.5 TFZ=4.8
503 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
504 397 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.6
505 398 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.2 TFZ=4.0
506 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.5
507 399 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.6 TFZ=4.7
508 400 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.3 TFZ=4.2
509 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.2
510 401 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.9
511 402 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.1
512 403 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.5 TFZ=4.4
513 404 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.4 TFZ=4.9
514 405 0 YES P 1 ... PAK=0 LLG=10 RFZ=2.9 TFZ=5.3
515 406 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
516 407 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.7
517 408 0 YES P 1 ... TFZ=* PAK=0 LLG=5 RFZ=4.1 TFZ=5.1
518 409 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.5
519 410 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.6
520 411 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.8 TFZ=4.4
521 412 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.2
522 413 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.1
523 414 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.8
524 415 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
525 416 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.3
526 417 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=4.9
527 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.6 TFZ=3.9
528 418 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.0 TFZ=4.7
529 419 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.1
530 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.8
531 >1 NO P 1 ... TFZ=* PAK=0 LLG=5 RFZ=4.1 TFZ=4.9
532 420 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.3
533 421 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.1 TFZ=4.4
534 422 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=3.9
535 423 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.0
536 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.2
537 424 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.3
538 425 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.6
539 426 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.5
540 427 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=4.3
541 428 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.6
542 429 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=4.0
543 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.9
544 430 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.0
545 431 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=4.4
546 432 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.6 TFZ=4.8
547 433 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.5
548 >1 NO P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.5 TFZ=4.2
549 >1 NO P 1 ... PAK=0 LLG=10 RFZ=3.2 TFZ=5.0
550 434 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.4 TFZ=5.1
551 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.9
552 >1 NO P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.5
553 435 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.7
554 436 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.3 TFZ=4.6
555 437 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.1
556 438 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.5
557 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.8 TFZ=4.7
558 439 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=4.5
559 440 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.1 TFZ=5.2
560 441 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.2 TFZ=5.0
561 442 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.7
562 443 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=4.0
563 444 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.3 TFZ=5.3
564 445 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.3 TFZ=4.3
565 446 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.4
566 447 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.6
567 448 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.0 TFZ=4.4
568 449 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.7
569 450 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.5
570 451 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.7 TFZ=4.5
571 452 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.0
572 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=3.7
573 453 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=3.7 TFZ=5.2
574 454 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.0
575 455 0 YES P 1 ... TFZ=* PAK=0 LLG=6 RFZ=3.7 TFZ=4.8
576 456 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.8
577 457 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.6
578 458 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.3 TFZ=4.2
579 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=4.1
580 459 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.1 TFZ=5.3
581 460 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.5 TFZ=4.2
582 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=3.9
583 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.3
584 461 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=4.9
585 462 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.1
586 463 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.3
587 464 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.6 TFZ=4.8
588 465 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.6
589 466 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.8 TFZ=4.4
590 >1 NO P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.8
591 467 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=3.9
592 468 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=4.1
593 469 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.2 TFZ=4.2
594 470 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=4.3
595 471 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.7 TFZ=4.5
596 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.0
597 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=4.3
598 472 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.4
599 473 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.9 TFZ=4.1
600 474 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.6 TFZ=4.5
601 475 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.1
602 476 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.2 TFZ=4.9
603 477 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.4 TFZ=5.1
604 478 0 YES P 1 ... TFZ=* PAK=0 LLG=7 RFZ=4.5 TFZ=4.2
605 479 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.1 TFZ=4.0
606 480 0 YES P 1 ... PAK=0 LLG=11 RFZ=2.9 TFZ=4.7
607 481 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.3
608 482 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.6 TFZ=5.0
609 483 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.2 TFZ=4.9
610 484 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.6 TFZ=4.6
611 485 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.7 TFZ=3.6
612 486 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.3 TFZ=5.1
613 487 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.0
614 488 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.0
615 489 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.8 TFZ=4.5
616 490 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.1 TFZ=4.5
617 491 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=3.8
618 >1 NO P 1 ... TFZ=* PAK=0 LLG=7 RFZ=3.4 TFZ=5.0
619 492 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.5
620 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.7 TFZ=4.2
621 493 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.4 TFZ=4.9
622 494 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.2 TFZ=4.6
623 495 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.1 TFZ=3.8
624 496 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.0 TFZ=3.7
625 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.2 TFZ=4.1
626 497 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.0
627 498 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.5 TFZ=3.8
628 499 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.2 TFZ=3.5
629 500 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.4 TFZ=5.0
630 501 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.1 TFZ=4.1
631 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.0 TFZ=4.2
632 502 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.1
633 503 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.4 TFZ=4.0
634 504 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.9 TFZ=5.1
635 505 0 YES P 1 ... PAK=0 LLG=10 RFZ=3.1 TFZ=5.0
636 506 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.9 TFZ=3.9
637 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.1 TFZ=4.6
638 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=3.8
639 507 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.6 TFZ=3.9
640 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.2 TFZ=4.1
641 508 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.8 TFZ=3.9
642 509 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.5
643 510 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.8
644 511 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.2 TFZ=4.1
645 >1 NO P 1 ... TFZ=* PAK=0 LLG=8 RFZ=3.1 TFZ=5.0
646 512 0 YES P 1 ... PAK=0 LLG=11 RFZ=3.0 TFZ=4.7
647 513 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.6
648 >1 NO P 1 ... PAK=0 LLG=11 RFZ=2.8 TFZ=4.4
649 514 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.7 TFZ=4.6
650 515 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=4.0 TFZ=4.2
651 516 0 YES P 1 ... PAK=0 LLG=10 RFZ=4.6 TFZ=3.5
652 >1 NO P 1 ... PAK=0 LLG=11 RFZ=3.4 TFZ=4.4
653 517 0 YES P 1 ... PAK=0 LLG=11 RFZ=4.5 TFZ=3.3
654 518 0 YES P 1 ... TFZ=* PAK=0 LLG=8 RFZ=4.5 TFZ=4.3
655 519 0 YES P 1 ... TFZ=* PAK=0 LLG=9 RFZ=3.5 TFZ=4.8
656 >1 NO P 1 ... PAK=0 LLG=10 RFZ=4.8 TFZ=3.5
519 accepted of 656 solutions
------------
OUTPUT FILES
------------
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.1.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.1.2.pdb
/gpfs/home/SCD/jpf02/rxk21-jpf02/coiled-coils/1BYZ/search_SCWRL_reliable_sidechain
s_trunc_0.005734_rad_1_mrbump/data/loc0_ALL_SCWRL_reliable_sidechains_trunc_0.0057
34_rad_1/unmod/mr/phaser/phaser_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_
rad_1_UNMOD.sol
CPU Time: 0 days 4 hrs 6 mins 34.08 secs ( 14794.08 secs)
Finished: Sun Aug 25 22:19:56 2013
*************************************************************************************
*** Phaser Module: MOLECULAR REPLACEMENT REFINEMENT AND PHASING 2.5.4 ***
*************************************************************************************
---------------------
ANISOTROPY CORRECTION
---------------------
No refinement of parameters
-------------------------------
DATA FOR REFINEMENT AND PHASING
-------------------------------
Outliers with a probability less than 1e-06 will be rejected
There were 2 (0.0001%) reflections rejected
H K L reso F probability
14 -21 5 0.98 44.645 9.774e-08
0 0 8 3.21 305.869 5.162e-07
Resolution of All Data (Number): 0.90 25.69 (23681)
Resolution of Selected Data (Number): 0.90 25.69 (23679)
-------------------
WILSON DISTRIBUTION
-------------------
Parameters set for Wilson log-likelihood calculation
E = 0 and variance 1 for each reflection
Without correction for SigF to the variances,
Wilson log(likelihood) = - number of acentrics (23679)
- half number of centrics (0/2)
= -23679
With correction for SigF,
Wilson log(likelihood) = -23643.7
----------
ENSEMBLING
----------
Ensemble Generation: autoMR
---------------------------
Ensemble configured for structure factor interpolation
PDB file # 1:
MODEL_UNMOD_loc0_ALL_SCWRL_reliable_sidechains_trunc_0.005734_rad_1.pdb
This pdb file contains 30 models
The input RmsD of model #1 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #1 with respect to the real structure is 0.91
The input RmsD of model #2 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #2 with respect to the real structure is 0.91
The input RmsD of model #3 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #3 with respect to the real structure is 0.91
The input RmsD of model #4 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #4 with respect to the real structure is 0.91
The input RmsD of model #5 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #5 with respect to the real structure is 0.91
The input RmsD of model #6 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #6 with respect to the real structure is 0.91
The input RmsD of model #7 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #7 with respect to the real structure is 0.91
The input RmsD of model #8 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #8 with respect to the real structure is 0.91
The input RmsD of model #9 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #9 with respect to the real structure is 0.91
The input RmsD of model #10 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #10 with respect to the real structure is 0.91
The input RmsD of model #11 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #11 with respect to the real structure is 0.91
The input RmsD of model #12 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #12 with respect to the real structure is 0.91
The input RmsD of model #13 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #13 with respect to the real structure is 0.91
The input RmsD of model #14 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #14 with respect to the real structure is 0.91
The input RmsD of model #15 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #15 with respect to the real structure is 0.91
The input RmsD of model #16 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #16 with respect to the real structure is 0.91
The input RmsD of model #17 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #17 with respect to the real structure is 0.91
The input RmsD of model #18 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #18 with respect to the real structure is 0.91
The input RmsD of model #19 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #19 with respect to the real structure is 0.91
The input RmsD of model #20 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #20 with respect to the real structure is 0.91
The input RmsD of model #21 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #21 with respect to the real structure is 0.91
The input RmsD of model #22 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #22 with respect to the real structure is 0.91
The input RmsD of model #23 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #23 with respect to the real structure is 0.91
The input RmsD of model #24 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #24 with respect to the real structure is 0.91
The input RmsD of model #25 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #25 with respect to the real structure is 0.91
The input RmsD of model #26 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #26 with respect to the real structure is 0.91
The input RmsD of model #27 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #27 with respect to the real structure is 0.91
The input RmsD of model #28 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #28 with respect to the real structure is 0.91
The input RmsD of model #29 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #29 with respect to the real structure is 0.91
The input RmsD of model #30 with respect to the real structure is 0.91
Allowed range (resolution and radius dependent) is 0.92 to 0.91
The initial RmsD of model #30 with respect to the real structure is 0.91
Input VRMS delta = 0.000000
VRMS delta lower/upper limit = 0.000000 / 0.007650
Final VRMS delta = 0.000000
RMSD upper limit(s): 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92 0.92
0.92 0.92 0.92 0.92
RMSD lower limit(s): 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91 0.91
0.91 0.91 0.91 0.91
Averages calculated from contents of pdb file(s)
Average molecular weight = 490.71
The unit cell for interpolation will be in a box equal to BOXSCALE times the
maximum extent of all the model
The extent of the model is: 14.6487 9.90943 8.27137
The boxscale is: 4
Unit Cell: 58.59 39.64 33.09 90.00 90.00 90.00
Resolution of Electron Density
The resolution will be extended so that interpolation can occur at the limit
The resolution limit for saved Ewald maps is 0.867168
Coordinates will be centred on the origin and rotated to align principal axes
with XYZ
X - longest dimension
Z - shortest dimension
Rotation: [ 0.720 -0.416 0.555]
[ 0.588 0.791 -0.170]
[-0.368 0.449 0.814]
Rotation (Euler): ( 342.970 35.490 50.631)
Translation: ( 0.119 -0.780 -0.329)
FFT map shannon sampling: 1.5
Map limits satisfying spacegroup and fft grid constraints: 240 160 128
Spreading calculation onto 16 threads.
Electron Density Calculation
0% 100%
|===============| DONE
Spreading calculation onto 16 threads.
Weighting Structure Factors
0% 100%
|=================| DONE
Ensembling Table
----------------
Range of delta-VRMS and VRMS given over current solution list (519 solution(s))
Ensemble Mean-Radius Model# Initial-RMS Delta-VRMS min/max (VRMS min/max)
autoMR 5.47 1 0.912 +0.000/+0.000 (0.912/0.912)
2 0.912 (0.912/0.912)
3 0.912 (0.912/0.912)
4 0.912 (0.912/0.912)
5 0.912 (0.912/0.912)
6 0.912 (0.912/0.912)
7 0.912 (0.912/0.912)
8 0.912 (0.912/0.912)
9 0.912 (0.912/0.912)
10 0.912 (0.912/0.912)
11 0.912 (0.912/0.912)
12 0.912 (0.912/0.912)
13 0.912 (0.912/0.912)
14 0.912 (0.912/0.912)
15 0.912 (0.912/0.912)
16 0.912 (0.912/0.912)
17 0.912 (0.912/0.912)
18 0.912 (0.912/0.912)
19 0.912 (0.912/0.912)
20 0.912 (0.912/0.912)
21 0.912 (0.912/0.912)
22 0.912 (0.912/0.912)
23 0.912 (0.912/0.912)
24 0.912 (0.912/0.912)
25 0.912 (0.912/0.912)
26 0.912 (0.912/0.912)
27 0.912 (0.912/0.912)
28 0.912 (0.912/0.912)
29 0.912 (0.912/0.912)
30 0.912 (0.912/0.912)
----------
REFINEMENT
----------
Protocol cycle #1 of 1
Refinement protocol for this macrocycle:
ROTATION : REFINE
TRANSLATION : REFINE
BFACTOR : REFINE
MODEL VRMS : FIX
MODEL SOLVENT : FIX
MAP CELL SCALE: FIX
LAST ONLY : TRUE
There are 519 solutions to refine
Spreading calculation onto 16 threads.
Refining solutions
0% 100%
|==================================| DONE
$TEXT:Warning: $$ Baubles Markup $$
-------------------------------------------------------------------------------------
KILL-TIME ELAPSED ERROR: Job killed for elapsed time exceeding limit (360 mins)
-------------------------------------------------------------------------------------
$$
--------------------
EXIT STATUS: FAILURE
--------------------
CPU Time: 0 days 6 hrs 56 mins 31.56 secs ( 24991.56 secs)
Finished: Sun Aug 25 22:31:36 2013